#METABOLOMICS WORKBENCH barbaraggcarvalho_20240615_082430 DATATRACK_ID:4923 STUDY_ID:ST003266 ANALYSIS_ID:AN005350 PROJECT_ID:PR002028 VERSION 1 CREATED_ON 06-20-2024 #PROJECT PR:PROJECT_TITLE Metabolomics analysis of human spermatozoa reveals impaired metabolic pathways PR:PROJECT_TITLE in asthenozoospermia PR:PROJECT_SUMMARY Background: Infertility is a major health issue, affecting 15% of PR:PROJECT_SUMMARY reproductive-age couples with male factors contributing to 50% of cases. PR:PROJECT_SUMMARY Asthenozoospermia, or low sperm motility, is a common cause of male infertility PR:PROJECT_SUMMARY with complex etiology, involving genetic and metabolic alterations, PR:PROJECT_SUMMARY inflammation, and oxidative stress. However, the molecular mechanisms behind low PR:PROJECT_SUMMARY motility are unclear. In this study, we used a metabolomics approach to identify PR:PROJECT_SUMMARY metabolic biomarkers and pathways involved in sperm motility. Methods: We PR:PROJECT_SUMMARY compared the metabolome and lipidome of spermatozoa of men with normozoospermia PR:PROJECT_SUMMARY (n = 44) and asthenozoospermia (n = 22) using untargeted LC-MS and the PR:PROJECT_SUMMARY metabolome of seminal fluid using 1H-NMR. Additionally, we evaluated the seminal PR:PROJECT_SUMMARY fluid redox status to assess the oxidative stress in the ejaculate. Results: We PR:PROJECT_SUMMARY identified 112 metabolites and 209 lipids in spermatozoa and 27 metabolites in PR:PROJECT_SUMMARY the seminal fluid of normozoospermic and asthenozoospermic men. PCA analysis of PR:PROJECT_SUMMARY the spermatozoa’s metabolomics and lipidomics data showed a clear separation PR:PROJECT_SUMMARY between groups. Spermatozoa of asthenozoospermic men presented lower levels of PR:PROJECT_SUMMARY several amino acids, and increased levels of energetic substrates and PR:PROJECT_SUMMARY lysophospholipids. However, the metabolome and redox status of the seminal fluid PR:PROJECT_SUMMARY was not altered in asthenozoospermia. Conclusions: Our results indicate impaired PR:PROJECT_SUMMARY metabolic pathways associated with redox homeostasis and amino acid, energy, and PR:PROJECT_SUMMARY lipid metabolism in asthenozoospermia. Taken together, these findings suggest PR:PROJECT_SUMMARY that the metabolome and lipidome of human spermatozoa are key factors PR:PROJECT_SUMMARY influencing their motility and that oxidative stress exposure during PR:PROJECT_SUMMARY spermatogenesis or sperm maturation may be in the etiology of decreased motility PR:PROJECT_SUMMARY in asthenozoospermia. PR:INSTITUTE University of Aveiro PR:DEPARTMENT Department of Chemistry PR:LAST_NAME Guerra-Carvalho PR:FIRST_NAME Bárbara PR:ADDRESS Campus Universitário de Santiago, 3810-193 Aveiro, Portugal PR:EMAIL barbaraggcarvalho@gmail.com PR:PHONE 234 370 360 PR:PROJECT_COMMENTS Study part 1 of 2 PR:DOI http://dx.doi.org/10.21228/M8GC01 #STUDY ST:STUDY_TITLE Metabolomics analysis of human spermatozoa reveals impaired metabolic pathways ST:STUDY_TITLE in asthenozoospermia (MS data) ST:STUDY_SUMMARY Background: Infertility is a major health issue, affecting 15% of ST:STUDY_SUMMARY reproductive-age couples with male factors contributing to 50% of cases. ST:STUDY_SUMMARY Asthenozoospermia, or low sperm motility, is a common cause of male infertility ST:STUDY_SUMMARY with complex etiology, involving genetic and metabolic alterations, ST:STUDY_SUMMARY inflammation, and oxidative stress. However, the molecular mechanisms behind low ST:STUDY_SUMMARY motility are unclear. In this study, we used a metabolomics approach to identify ST:STUDY_SUMMARY metabolic biomarkers and pathways involved in sperm motility. Methods: We ST:STUDY_SUMMARY compared the metabolome and lipidome of spermatozoa of men with normozoospermia ST:STUDY_SUMMARY (n = 44) and asthenozoospermia (n = 22) using untargeted LC-MS and the ST:STUDY_SUMMARY metabolome of seminal fluid using 1H-NMR. Additionally, we evaluated the seminal ST:STUDY_SUMMARY fluid redox status to assess the oxidative stress in the ejaculate. Results: We ST:STUDY_SUMMARY identified 112 metabolites and 209 lipids in spermatozoa and 27 metabolites in ST:STUDY_SUMMARY the seminal fluid of normozoospermic and asthenozoospermic men. PCA analysis of ST:STUDY_SUMMARY the spermatozoa’s metabolomics and lipidomics data showed a clear separation ST:STUDY_SUMMARY between groups. Spermatozoa of asthenozoospermic men presented lower levels of ST:STUDY_SUMMARY several amino acids, and increased levels of energetic substrates and ST:STUDY_SUMMARY lysophospholipids. However, the metabolome and redox status of the seminal fluid ST:STUDY_SUMMARY was not altered in asthenozoospermia. Conclusions: Our results indicate impaired ST:STUDY_SUMMARY metabolic pathways associated with redox homeostasis and amino acid, energy, and ST:STUDY_SUMMARY lipid metabolism in asthenozoospermia. Taken together, these findings suggest ST:STUDY_SUMMARY that the metabolome and lipidome of human spermatozoa are key factors ST:STUDY_SUMMARY influencing their motility and that oxidative stress exposure during ST:STUDY_SUMMARY spermatogenesis or sperm maturation may be in the etiology of decreased motility ST:STUDY_SUMMARY in asthenozoospermia. ST:INSTITUTE University of Aveiro ST:DEPARTMENT Department of Chemistry ST:LAST_NAME Guerra-Carvalho ST:FIRST_NAME Bárbara ST:ADDRESS Campus Universitário de Santiago, 3810-193 Aveiro, Portugal ST:EMAIL barbaraggcarvalho@gmail.com ST:PHONE 234 370 360 ST:SUBMIT_DATE 2024-06-15 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 20 to 49 years old SU:GENDER Male SU:HUMAN_INCLUSION_CRITERIA Participants enrolled in this study were randomly recruited among men who SU:HUMAN_INCLUSION_CRITERIA attended fertility consultations at the Centre for Reproductive Genetics SU:HUMAN_INCLUSION_CRITERIA Professor Alberto Barros (Porto, Portugal) and the Centro Hospitalar SU:HUMAN_INCLUSION_CRITERIA Universitário de Santo António (Porto, Portugal) from March to June 2021. SU:HUMAN_INCLUSION_CRITERIA Adult men (age ≥ 18 years) diagnosed with asthenozoospermia (AS, sperm total SU:HUMAN_INCLUSION_CRITERIA motility < 42%) were recruited for AS group and men with normal sperm SU:HUMAN_INCLUSION_CRITERIA parameters (sperm concentration ≥ 15 million cells/mL, sperm count ≥ 39 SU:HUMAN_INCLUSION_CRITERIA million cells and sperm total motility ≥ 42%) were recruited for the control SU:HUMAN_INCLUSION_CRITERIA group (normozoospermia (NZ) group). SU:HUMAN_EXCLUSION_CRITERIA Men with a history of abusing drugs or alcoholism, under treatment or exposed to SU:HUMAN_EXCLUSION_CRITERIA drugs known to interfere with fertility, diagnosed with acute genital SU:HUMAN_EXCLUSION_CRITERIA inflammatory disease or with systemic disease known to affect fertility before SU:HUMAN_EXCLUSION_CRITERIA sperm collection, survivors of cancer treatment, or men diagnosed with SU:HUMAN_EXCLUSION_CRITERIA leukocytospermia were excluded from this study. Smoking was not included as an SU:HUMAN_EXCLUSION_CRITERIA exclusion criterion for this study. #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Not applicable1 Group:Asthenozoospermia | Sample source:Pooled spermatozoa Data file type=MSMS data file of pooled asthenozoospermia samples; RAW_FILE_NAME(Raw file name)=QC_MSMS_NEG_AS.raw SUBJECT_SAMPLE_FACTORS - Not applicable2 Group:Asthenozoospermia | Sample source:Pooled spermatozoa Data file type=MSMS data file of pooled asthenozoospermia samples; RAW_FILE_NAME(Raw file name)=QC_MSMS_POS_AS.raw SUBJECT_SAMPLE_FACTORS - N14 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N14.raw SUBJECT_SAMPLE_FACTORS - N15 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N15.raw SUBJECT_SAMPLE_FACTORS - N17 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N17.raw SUBJECT_SAMPLE_FACTORS - N26 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N26.raw SUBJECT_SAMPLE_FACTORS - N27 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N27.raw SUBJECT_SAMPLE_FACTORS - N28 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N28.raw SUBJECT_SAMPLE_FACTORS - N29 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N29.raw SUBJECT_SAMPLE_FACTORS - N3 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N3.raw SUBJECT_SAMPLE_FACTORS - N34 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N34.raw SUBJECT_SAMPLE_FACTORS - N4 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N4.raw SUBJECT_SAMPLE_FACTORS - N43 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N43.raw SUBJECT_SAMPLE_FACTORS - N44 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N44.raw SUBJECT_SAMPLE_FACTORS - N49 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N49.raw SUBJECT_SAMPLE_FACTORS - N53 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N53.raw SUBJECT_SAMPLE_FACTORS - N54 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N54.raw SUBJECT_SAMPLE_FACTORS - N56 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N56.raw SUBJECT_SAMPLE_FACTORS - N58 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N58.raw SUBJECT_SAMPLE_FACTORS - N64 Group:Asthenozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N64.raw SUBJECT_SAMPLE_FACTORS - Not applicable3 Group:Normozoospermia | Sample source:Pooled spermatozoa Data file type=MSMS data file of pooled normozoospermia samples; RAW_FILE_NAME(Raw file name)=QC_MSMS_NEG_NZ.raw SUBJECT_SAMPLE_FACTORS - Not applicable4 Group:Normozoospermia | Sample source:Pooled spermatozoa Data file type=MSMS data file of pooled normozoospermia samples; RAW_FILE_NAME(Raw file name)=QC_MSMS_POS_NZ.raw SUBJECT_SAMPLE_FACTORS - N10 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N10.raw SUBJECT_SAMPLE_FACTORS - N11 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N11.raw SUBJECT_SAMPLE_FACTORS - N12 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N12.raw SUBJECT_SAMPLE_FACTORS - N13 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N13.raw SUBJECT_SAMPLE_FACTORS - N16 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N16.raw SUBJECT_SAMPLE_FACTORS - N18 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N18.raw SUBJECT_SAMPLE_FACTORS - N19 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N19.raw SUBJECT_SAMPLE_FACTORS - N2 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N2.raw SUBJECT_SAMPLE_FACTORS - N20 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N20.raw SUBJECT_SAMPLE_FACTORS - N21 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N21.raw SUBJECT_SAMPLE_FACTORS - N23 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N23.raw SUBJECT_SAMPLE_FACTORS - N24 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N24.raw SUBJECT_SAMPLE_FACTORS - N25 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N25.raw SUBJECT_SAMPLE_FACTORS - N30 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N30.raw SUBJECT_SAMPLE_FACTORS - N35 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N35.raw SUBJECT_SAMPLE_FACTORS - N37 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N37.raw SUBJECT_SAMPLE_FACTORS - N38 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N38.raw SUBJECT_SAMPLE_FACTORS - N41 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N41.raw SUBJECT_SAMPLE_FACTORS - N42 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N42.raw SUBJECT_SAMPLE_FACTORS - N45 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N45.raw SUBJECT_SAMPLE_FACTORS - N46 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N46.raw SUBJECT_SAMPLE_FACTORS - N47 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N47.raw SUBJECT_SAMPLE_FACTORS - N48 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N48.raw SUBJECT_SAMPLE_FACTORS - N5 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N5.raw SUBJECT_SAMPLE_FACTORS - N50 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N50.raw SUBJECT_SAMPLE_FACTORS - N51 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N51.raw SUBJECT_SAMPLE_FACTORS - N52 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N52.raw SUBJECT_SAMPLE_FACTORS - N57 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N57.raw SUBJECT_SAMPLE_FACTORS - N59 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N59.raw SUBJECT_SAMPLE_FACTORS - N6 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N6.raw SUBJECT_SAMPLE_FACTORS - N60 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N60.raw SUBJECT_SAMPLE_FACTORS - N61 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N61.raw SUBJECT_SAMPLE_FACTORS - N62 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N62.raw SUBJECT_SAMPLE_FACTORS - N68 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N68.raw SUBJECT_SAMPLE_FACTORS - N69 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N69.raw SUBJECT_SAMPLE_FACTORS - N7 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N7.raw SUBJECT_SAMPLE_FACTORS - N70 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N70.raw SUBJECT_SAMPLE_FACTORS - N8 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N8.raw SUBJECT_SAMPLE_FACTORS - N9 Group:Normozoospermia | Sample source:Spermatozoa Data file type=MS data file; RAW_FILE_NAME(Raw file name)=N9.raw #COLLECTION CO:COLLECTION_SUMMARY Human seminal samples were obtained through masturbation into a specific sterile CO:COLLECTION_SUMMARY container after 2 to 4 days of sexual abstinence. After collection, samples were CO:COLLECTION_SUMMARY left at 37°C until complete liquefaction and sperm parameters (semen pH, CO:COLLECTION_SUMMARY ejaculate volume, sperm concentration, sperm count and sperm motility) were CO:COLLECTION_SUMMARY analyzed according to the WHO guidelines 5. After routine semen analysis, CO:COLLECTION_SUMMARY spermatozoa were separated from the seminal fluid through centrifugation at CO:COLLECTION_SUMMARY 500.g for 5 min. Pelleted spermatozoa were washed two times with phosphate CO:COLLECTION_SUMMARY buffer saline (PBS) before being stored at -80°C. CO:SAMPLE_TYPE Spermatozoa CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Participants enrolled in this study were randomly recruited among men who TR:TREATMENT_SUMMARY attended fertility consultations at the Centre for Reproductive Genetics TR:TREATMENT_SUMMARY Professor Alberto Barros (Porto, Portugal) and the Centro Hospitalar TR:TREATMENT_SUMMARY Universitário de Santo António (Porto, Portugal) from March to June 2021. TR:TREATMENT_SUMMARY Adult men (age ≥ 18 years) diagnosed with asthenozoospermia (AS, sperm total TR:TREATMENT_SUMMARY motility < 42%) were recruited for AS group and men with normal sperm TR:TREATMENT_SUMMARY parameters (sperm concentration ≥ 15 million cells/mL, sperm count ≥ 39 TR:TREATMENT_SUMMARY million cells and sperm total motility ≥ 42%) were recruited for the control TR:TREATMENT_SUMMARY group (normozoospermia (NZ) group). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Pellets containing 20 million spermatozoa were resuspended in 500 µL of SP:SAMPLEPREP_SUMMARY ice-cold methanol/water (4:1, v/v) solution and subjected to ultrasonic SP:SAMPLEPREP_SUMMARY homogenization in a Vibra Cell sonicator (Sonics & Materials, Inc.) for 2.5 min SP:SAMPLEPREP_SUMMARY at 4°C, with 5 s ON - 5 s OFF intervals with 20% amplitude using a ¼” probe. SP:SAMPLEPREP_SUMMARY Samples were then incubated at -20°C for 30 min to allow protein precipitation, SP:SAMPLEPREP_SUMMARY and centrifuged at 14000.g for 30 min at 4°C. After centrifugation, SP:SAMPLEPREP_SUMMARY supernatants were collected into a new 1.5 mL centrifuge tube, dried in SpeedVac SP:SAMPLEPREP_SUMMARY Plus SC 210A (Thermo Savant, NY, USA), and stored at -20°C before LC-MS SP:SAMPLEPREP_SUMMARY analysis. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Ascentis Si HPLC Pore column (15 cm x 1 mm, 3µm), Sigma-Aldrich CH:COLUMN_TEMPERATURE 40°C CH:FLOW_GRADIENT 100% of B was held in isocratic mode for 1 min (t = 0-1 min); then it was CH:FLOW_GRADIENT linearly decreased to 50% of B within 14 min (t = 15 min); 50% of B was held in CH:FLOW_GRADIENT isocratic mode for 5 min (t = 20 min); finally, returned to 100% of B in t = CH:FLOW_GRADIENT 20.01 which was held in isocratic mode for 10 min (t = 30 min). CH:FLOW_RATE 200µL/min CH:INTERNAL_STANDARD LeuTyr, 0.05 µg CH:SOLVENT_A 2.5% acetonitrile/2.5% methanol/95% water; 5 mM ammonium formate; 0.1% formic CH:SOLVENT_A acid CH:SOLVENT_B 90% acetonitrile/10% water; 5 mM ammonium formate; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS AN:SOFTWARE_VERSION Xcalibur V 3.06 AN:DATA_FORMAT .raw #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Spermatozoa metabolite content was analyzed by HPLC-ESI-MS and HPLC-ESI-MS/MS MS:MS_COMMENTS using a hydrophilic interaction liquid chromatography (HILIC) column, on an MS:MS_COMMENTS UltiMate 3000 UHPLC system (Thermo Scientific, Germering, Germany) coupled to a MS:MS_COMMENTS Q-Exactive HF hybrid quadrupole-Orbitrap mass spectrometer (Thermo Fisher, MS:MS_COMMENTS Scientific, Bremen, Germany). The metabolite extracts were resuspended in 47.5 MS:MS_COMMENTS µL of ice-cold methanol/water (4:1, v/v) solution and 2.5 µL of internal MS:MS_COMMENTS standard (LeuTyr, 0.05 µg). Three quality control samples were prepared: NZ MS:MS_COMMENTS quality control, containing 5 µL of each NZ sample (n = 39); AS quality MS:MS_COMMENTS control, containing 5 µL of each AS sample (n = 18); and Total quality control, MS:MS_COMMENTS containing 160 µL of the NZ quality control and 45 µL of the AS quality MS:MS_COMMENTS control. Five µL of each sample were injected into the HPLC column (Ascentis Si MS:MS_COMMENTS HPLC Pore column, 15 cm x 1 mm, 3µm, Sigma-Aldrich), with a flow rate of MS:MS_COMMENTS 200µL/min, at 40°C. One injection per biological sample was performed for the MS:MS_COMMENTS full scan MS run, and quality control samples were used for the MS/MS MS:MS_COMMENTS experiments. The mass spectrometer was simultaneously operated in positive MS:MS_COMMENTS (electrospray voltage of 3.2 kV) and negative (electrospray voltage of 2.9 kV) MS:MS_COMMENTS ionization modes, with a capillary temperature of 320 °C, sheath gas (nitrogen) MS:MS_COMMENTS flow of 35 units and auxiliary gas flow of 3 units. Data acquisition was MS:MS_COMMENTS performed in full scan mode with a high resolution of 70 000, automatic gain MS:MS_COMMENTS control (AGC) target of 1 x 106 and scan range of m/z 65 – 900. Data-dependent MS:MS_COMMENTS MS/MS was acquired for the 10 most abundant species with a resolution of 17 500, MS:MS_COMMENTS AGC target of 1 x 105, dynamic exclusion of 30 s and intensity threshold of 1 x MS:MS_COMMENTS 104. Cycles consisted of one full scan MS followed by 10 data-dependent MS/MS MS:MS_COMMENTS scans. Collision energies of 20, 30 and 40 were used in both positive and MS:MS_COMMENTS negative modes. Data acquisition and processing were performed using the MS:MS_COMMENTS Xcalibur data system (V 3.06, Thermo Fisher Scientific, Waltham, MA, USA). MS:MS_COMMENTS Metabolites were identified using the Mass Spectrometry-Data Independent MS:MS_COMMENTS Analysis Software V 4.60 (MS-DIAL) 25 and integrated using the MZmine V 2.53 MS:MS_COMMENTS software 26. LC-MS lipidomics data were normalized by dividing the area of the MS:MS_COMMENTS ion corresponding to the molecular species by the sum of the areas of all MS:MS_COMMENTS quantified species, and metabolomics data were normalized by dividing the area MS:MS_COMMENTS of the internal standard.LC-MS metabolomics and lipidomics data were MS:MS_COMMENTS log-transformed and EigenMS was used to normalize data. MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 320 °C MS:CAPILLARY_VOLTAGE 3.2 kV MS:COLLISION_ENERGY 20, 30 and 40 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized areas MS_METABOLITE_DATA_START Samples N14 N15 N17 N26 N27 N28 N29 N3 N34 N4 N43 N44 N49 N53 N54 N56 N58 N64 N10 N11 N12 N13 N16 N18 N19 N2 N20 N21 N23 N24 N25 N30 N35 N37 N38 N41 N42 N45 N46 N47 N48 N5 N50 N51 N52 N57 N59 N6 N60 N61 N62 N68 N69 N7 N70 N8 N9 Factors Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Asthenozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa Group:Normozoospermia | Sample source:Spermatozoa 1-Aminocyclopropanecarboxylic acid 1.4080 1.2783 1.3126 1.3920 1.3127 1.2717 1.3136 1.3321 1.5122 1.5911 1.4131 1.3736 1.2343 1.3233 1.1229 1.2682 1.2955 1.1075 1.1822 1.4098 1.2418 1.4331 1.3876 1.3513 1.2141 1.4695 1.3556 1.4676 1.4025 1.3092 1.3261 1.3088 1.4201 1.6156 1.3642 1.1646 1.2968 1.3764 1.4523 1.3902 1.1636 1.4799 1.1866 1.3001 1.0511 1.3857 1.2872 1.5654 1.4851 1.3730 1.4283 1.3632 1.3131 1.3750 1.2588 1.5206 1.4108 1-Methylnicotinamide 1.1384 0.6526 0.6347 0.5851 0.4530 0.8511 0.6865 0.5689 0.6413 0.9573 1.1439 0.6849 0.3881 0.7555 0.7903 0.4856 0.4593 0.4571 0.5404 0.6055 0.4900 0.4176 0.7932 1.2015 0.3109 0.9812 0.6165 0.2886 0.9478 0.7579 0.8588 0.5162 0.9726 0.7014 0.5712 0.3767 0.4072 0.6396 0.6291 0.8399 0.6919 0.4880 1.0220 0.7432 0.5486 0.7806 0.8237 0.5768 0.6352 0.6485 0.7644 0.5948 0.7076 0.3966 0.7857 0.9760 0.3718 2-Aminoadipic acid 0.8985 0.6539 0.5618 0.5385 0.5759 0.3361 0.6014 0.3650 0.8808 0.5632 0.1211 0.3236 0.6368 0.4629 0.3223 0.6968 0.0530 0.5733 0.4003 0.3244 0.2832 0.5000 0.5394 0.5074 0.3446 0.4761 0.5257 0.3929 0.3407 0.5726 0.2964 0.2051 0.4977 0.4546 0.2589 0.3874 0.2109 0.3393 0.3419 0.4660 0.3616 0.5918 0.7811 0.3974 0.4585 0.3473 0.5579 0.6937 0.4359 0.7331 0.4147 0.4319 0.0680 0.5775 0.2528 0.5936 0.3300 2-Furoylglycine 0.2504 0.5812 0.4640 0.0624 0.2924 0.2017 -0.0783 0.4539 -0.1005 0.6827 -1.1441 0.3031 0.1930 0.7777 0.3990 0.6455 0.5802 0.7037 0.3574 0.6860 0.3043 0.6405 0.7110 0.7061 0.1855 0.5374 0.4382 0.0762 0.7088 0.7195 0.5380 0.7619 0.1871 0.7929 0.6731 0.4342 0.5375 0.5600 0.6410 0.0541 0.5065 0.3518 0.1744 0.6216 0.7862 0.7261 0.7151 0.4753 0.4391 0.5051 -0.1034 0.7897 0.5373 0.2408 0.5146 0.3691 0.4752 3-Hydroxyanthranilic acid 1.0149 0.9962 0.8932 0.7115 0.9061 0.8552 1.1287 0.7108 0.4471 0.5904 0.8050 0.7734 0.7953 0.8505 1.1246 0.9002 0.9359 0.8965 1.0878 1.0835 0.9097 0.7679 0.7947 1.4557 1.0538 0.6875 0.8150 0.9043 1.0346 1.2214 0.7978 1.0756 1.1848 1.1485 1.1982 0.9246 0.9947 1.4537 1.4931 1.0144 0.7887 1.3178 0.8006 1.0674 1.1277 0.8026 0.8647 1.0715 1.2925 1.0677 0.7751 0.9300 1.5988 0.9628 1.5436 0.8902 1.0071 3-Methylhistidine 0.1373 0.7747 0.2624 0.2782 0.5366 0.9982 0.3214 0.2188 1.1578 0.7267 1.0078 0.2516 0.4748 0.4887 0.5560 1.0610 -0.8504 0.8474 0.5739 0.1421 -0.1730 0.4685 0.1816 0.5976 0.5159 0.2059 0.2000 0.8691 -0.0829 -0.0839 0.7794 -0.1419 0.4018 0.2263 0.0202 0.5465 -0.0611 0.3749 -0.8597 0.5168 1.0628 -0.4418 0.9126 -0.6021 -0.0670 0.1932 -0.3166 0.0161 -0.3232 -0.0411 0.4275 0.7746 -0.3290 -1.0494 0.7015 0.3955 0.2996 4-Acetamidobutanoic acid 1.2611 1.0614 1.1266 1.2168 1.2206 1.0965 1.0334 0.8222 1.1920 1.0544 1.0254 1.1352 1.0270 1.0920 1.1699 1.0956 0.8935 1.1559 0.8567 0.9475 1.2465 1.0135 1.1196 1.4388 1.0360 0.9864 1.0117 1.0557 1.0590 1.0665 0.9405 1.0648 1.2341 0.8789 1.0705 0.9756 1.1994 0.9592 0.9234 1.0507 1.1609 1.2461 1.3848 1.3473 1.1706 1.0716 0.9792 0.9800 1.0973 1.1278 1.0250 1.1796 1.1973 1.1295 0.9979 1.0321 1.4040 4-Guanidinobutanoic acid 1.0769 1.3564 1.2227 1.2651 1.3438 1.0687 1.4399 1.5245 1.3208 1.7526 1.5145 1.2434 1.1174 1.2413 1.0593 1.4477 1.1962 1.2660 1.5284 1.5467 1.4903 1.5091 1.5607 1.7670 1.4611 1.7309 1.2308 1.4782 1.7417 1.6807 1.5237 1.5574 1.5971 2.0763 1.5419 1.3233 1.6281 1.7267 1.8112 1.6245 1.6329 1.9787 1.2865 1.2127 0.8803 1.1388 1.2258 1.6915 1.9421 1.5549 1.7269 1.3730 1.3242 1.5112 1.3510 1.5407 1.4999 Acetylcholine 2.1767 2.6462 2.6816 2.5185 2.3057 2.1997 3.1398 2.7706 2.3914 2.6103 2.5024 2.5619 2.2346 1.9417 2.5570 2.7867 2.4550 2.6554 2.5681 2.7657 2.7249 2.7017 2.5695 2.6717 2.8316 2.6332 2.3866 2.7246 2.7362 2.6480 2.7858 2.5534 2.7664 2.5399 2.5535 2.6050 2.5504 2.7191 2.7006 2.9922 2.3015 3.0730 2.7269 2.5632 2.3068 2.8734 2.9053 2.5238 2.4659 2.4592 2.8043 2.2300 2.6817 2.8716 2.7851 2.8613 2.8864 Adenine 2.2312 2.1830 2.5587 1.3683 2.7442 1.5224 2.3025 2.4392 2.1253 1.9946 1.5814 2.1570 1.4644 1.6545 1.6808 2.2688 1.8226 2.8483 1.9499 2.0947 1.8642 2.1259 1.5901 1.7475 2.4084 2.1688 2.0388 2.6000 1.8871 2.3836 1.5522 2.0519 1.6422 1.5429 1.9951 2.5291 1.2194 1.3696 2.3365 2.4518 1.4966 2.1807 2.2563 2.0486 1.6163 1.9614 1.9975 1.7897 2.2504 2.2238 1.9450 1.7875 1.4544 1.9576 3.0373 2.7358 1.5493 Adenosine 1.7200 1.9920 1.9185 1.8508 2.0617 1.9858 2.0690 1.7341 2.1422 1.6923 2.1040 2.3551 1.7114 2.1122 2.3491 1.8530 1.9230 1.9132 2.0481 1.6673 1.8873 1.5010 1.5714 1.9464 2.0403 1.6785 1.8485 1.9236 1.7397 1.6050 1.7046 1.7930 1.4009 1.0291 1.3401 1.6719 1.1774 1.2887 2.1149 1.7618 1.9590 1.8150 1.8237 2.2778 1.8622 1.9216 2.0774 1.7718 1.4372 1.9190 1.7583 1.6116 1.3155 1.7204 1.7183 2.3043 1.4929 Alanylisoleucine -1.3957 -1.4666 -1.8621 -2.2530 -2.5757 -1.1287 -1.5333 -1.9541 -2.3485 -0.1683 -2.7003 -2.3229 -1.4627 -1.3306 -1.2288 -1.6915 -3.2020 -1.3815 -1.7532 -1.9478 -1.7466 0.1535 -1.7381 -1.2135 -2.2525 -0.7793 -1.8818 -1.3645 -1.2382 -2.9854 -0.4100 -0.7057 -1.1103 -3.0242 -2.4442 -2.1707 -2.3601 -2.6120 -2.6025 -0.6655 -0.6589 -0.9534 -1.5361 -2.6170 -0.8717 -1.3791 -3.0281 -1.2212 -1.4873 -1.5426 -0.9788 -1.2669 -2.7702 -1.1958 -1.3542 -1.0228 -0.5550 Alanylvaline 0.0622 -0.0077 0.0948 0.1489 0.0968 0.4629 0.8744 0.4896 0.0741 1.2083 0.4590 0.3934 0.3266 0.1770 0.4119 0.0411 -0.4301 1.0629 0.4533 0.3862 0.9099 1.1014 0.6908 0.7538 0.8370 0.7749 0.4558 -0.8978 0.8089 0.1445 0.6144 0.8740 0.7276 0.0222 -0.1637 0.4063 0.5300 0.3804 -0.0296 0.7369 0.9769 0.3826 0.3605 0.1910 1.1868 -0.2456 -0.1533 0.6997 0.8355 0.3825 0.8809 0.8103 0.5668 0.6590 0.5688 0.3760 0.5923 Ascorbic acid 0.0549 -0.0854 0.1819 -0.4608 -0.0623 -0.3486 -0.7504 -0.1320 -0.5542 -0.2275 -0.4713 0.0776 -0.2975 -0.0075 0.0357 -0.3061 0.1236 0.2528 0.1121 0.1462 -0.1513 -0.6071 -0.2211 -0.1186 -0.1149 -0.1008 0.0728 -0.0588 -0.1951 0.1775 -0.0953 0.7230 -0.6561 -0.3906 0.0060 -0.2266 -0.5092 -0.2779 -0.4241 -0.4244 -0.1556 -0.1539 0.4584 0.3028 0.3814 -0.4012 -0.0625 0.0002 -0.2974 -0.2320 -0.1247 0.0305 0.1332 -0.1759 -0.0883 -0.1787 -0.0234 beta-D-Allose 2.7670 2.4496 2.6231 2.7507 2.8692 2.8256 2.2731 2.2977 2.8201 2.7590 2.7114 2.5119 2.4602 2.5659 2.7519 2.1341 2.9253 2.3555 2.3535 2.4397 2.4660 1.9959 2.6952 2.8886 2.8612 2.0735 2.4807 2.4469 1.9207 2.2973 2.0961 2.6292 2.0961 1.4554 2.5488 1.6026 2.5380 2.4676 2.3563 2.2798 2.6042 2.1863 2.7104 2.7131 2.6614 2.5342 2.1399 2.5909 2.5849 2.5576 2.1341 2.6960 2.9922 2.6272 2.4841 2.3418 2.1848 Betaine aldehyde 2.1544 1.8948 1.9664 1.8698 1.3379 2.2693 2.5072 2.4423 1.1818 2.1565 2.2609 2.3197 1.5461 2.2484 2.3463 2.1276 2.1234 1.8924 2.0527 2.3071 2.2795 1.5821 1.7622 2.5142 2.2887 1.9101 1.9705 1.8801 2.2584 2.1354 2.6076 2.3621 2.1945 1.7796 1.9978 2.3439 1.9664 2.1578 2.1600 1.9707 1.6439 2.1640 1.9933 2.3006 2.0171 2.3296 2.0437 2.3558 1.6920 2.3050 2.3698 1.9941 1.9531 2.2856 2.0938 1.7496 2.1678 Cadaverine 1.0714 1.1747 1.1015 1.2130 1.1761 1.4028 1.1594 1.1211 1.3400 1.5081 1.2943 1.1204 1.2227 0.9626 1.0528 1.2596 1.1718 1.0069 1.3881 1.1538 1.3538 1.4659 1.2866 1.5537 1.1883 1.3106 1.1697 1.1045 1.1562 1.3426 1.2228 1.0140 1.2543 1.4390 1.0557 0.9658 1.0896 1.1823 1.1257 1.5372 1.2953 1.2099 1.4306 1.1758 1.0663 1.4735 1.3202 1.2610 1.2521 1.2848 1.2933 1.2464 1.2736 1.2055 1.2400 1.1028 1.2343 CAR 12:0 -1.0066 -1.0808 -1.0236 -0.4979 -0.5140 -0.9864 -0.8587 -0.5631 -0.4255 -0.8067 -1.1421 -0.2486 -1.1353 -0.5265 -1.3078 -0.2728 0.2281 -1.1915 -0.5779 -0.9786 -0.6041 -0.9186 -0.8212 -1.3708 -1.5627 -0.8113 -1.2931 -0.8254 -1.1697 -0.7952 -1.0124 -1.5237 -0.8397 -0.3823 -0.9899 -0.9172 -0.5719 -0.2782 -0.5855 -0.9098 -0.5118 -0.7973 -0.6466 -0.9354 -1.0131 -0.7031 -1.6657 -0.9793 -0.8238 -0.7240 -1.2808 -0.6612 -0.6253 -1.0978 -1.0095 CAR 14:0 -0.5236 -0.4188 -0.3174 0.1244 0.2066 -0.3375 -0.1091 0.1361 -0.3083 -0.5329 -0.5915 0.1249 -0.0076 -0.0726 -1.0308 0.3868 0.5843 -0.4075 0.0552 -0.2894 -0.2728 -0.2297 -0.0799 -0.8568 -0.6565 -0.1138 -0.8481 -0.1185 -0.3322 -0.1614 -0.3833 -0.7850 -0.0275 0.2723 -0.4711 -0.1699 0.0607 0.4054 -0.0403 -0.0815 0.4394 0.1067 -0.2705 -0.1245 -0.4135 0.5416 -0.8474 -0.3194 -0.2903 -0.1818 -0.6731 0.1632 0.0499 -0.4030 -0.3119 CAR 14:1 -1.6758 -1.0847 -1.0931 -1.8439 -0.4456 -1.7236 -0.4565 -1.1984 -0.4157 -1.5582 -1.5091 -0.6271 -1.0852 -1.1185 -2.1768 -0.5173 0.0233 -1.1941 -0.4990 -0.8227 -1.0204 -0.8433 -0.4760 -1.9044 -1.4002 -0.6221 -0.8660 -0.2349 -1.5721 -0.4484 -1.7881 -1.4490 -0.7861 -0.3933 -1.3783 -0.6017 -0.6759 -0.5457 -0.8339 -0.7010 -0.7801 -0.7478 -0.7029 -1.2284 -1.0003 -0.6582 -1.5050 -0.7908 -0.8576 -0.3777 -1.4211 -0.4602 -0.6910 -1.2403 -0.6167 CAR 16:0 0.3399 0.0734 0.4006 0.7819 0.7412 0.2154 0.5716 0.5344 0.4732 0.3693 0.1767 0.6902 0.5510 0.5699 0.1831 0.5286 1.1943 0.2791 0.5721 0.4628 0.5656 0.2342 0.2554 0.2942 -0.0625 0.3383 0.2120 0.6242 -0.0102 0.2684 0.0979 0.0853 -0.0319 0.4882 0.1345 0.5685 0.4972 0.6597 0.6947 0.3519 0.7777 0.2630 0.4036 0.5555 0.2241 0.7338 0.0189 0.3218 0.4723 0.5186 -0.0166 0.3555 0.4176 0.2239 0.0964 CAR 16:1 -1.2090 -0.6990 -0.5968 -0.5274 -0.5589 -0.8617 -0.5672 -1.0057 -0.3121 -0.8976 -1.0715 -0.2872 -0.5793 -1.0908 -1.3542 -0.2810 0.0867 -1.1555 -0.6156 -0.9033 -0.9169 -0.8308 -0.6810 -1.5588 -1.4340 -1.1094 -1.0359 -0.6646 -1.4071 -0.6603 -1.3240 -1.0069 -1.1507 -0.5987 -1.5493 -0.8033 -0.7089 -0.7570 -0.5651 -0.4007 -0.4798 -1.0177 -0.7335 -1.2555 -0.9002 -0.5822 -1.3929 -0.7933 -0.8103 -0.7461 -1.9020 -0.6894 -0.6703 -1.3054 -1.1210 CAR 18:0 0.1947 -0.4093 0.0302 0.4526 0.3439 -0.2272 0.1305 0.1453 0.2274 -0.0053 -0.0464 0.4055 -0.0908 0.4925 -0.2308 0.2872 0.7079 0.0044 0.2633 0.2139 0.2790 -0.2011 0.1326 0.1481 -0.2613 0.1523 -0.1672 0.1938 0.2646 -0.2062 -0.1147 -0.1070 -0.1282 0.1911 0.0493 0.3768 0.4897 0.2566 0.1832 0.0085 0.6569 0.0390 0.0717 0.0590 -0.1059 0.3745 -0.2904 0.0717 0.3046 0.0396 -0.1308 0.3169 0.3559 -0.1954 0.0235 CAR 18:1 0.1031 0.0898 0.4906 0.5701 0.5299 0.2121 0.3012 -0.2443 0.3429 0.1031 -0.1292 0.5907 0.4296 0.0124 -0.1818 0.4764 0.9771 -0.0748 0.3143 0.2845 0.2914 -0.0650 0.2792 -0.1152 -0.1306 0.0793 0.1031 0.4383 -0.5609 -0.0039 -0.2073 0.1016 -0.5959 0.3062 -0.2427 0.2289 0.2343 -0.0234 0.2293 0.3880 0.4643 -0.2395 0.2518 0.0749 0.0402 0.4296 -0.0643 0.0184 0.2761 0.4564 -0.2734 0.3147 0.2594 -0.2144 -0.2191 CAR 18:2 -1.0664 -1.1633 -0.5916 -0.5544 -0.4345 -0.9301 -0.9049 -1.2302 -0.7977 -1.2217 -1.5211 -0.4594 -0.8979 -1.1164 -2.1838 -0.5295 0.1277 -1.2556 -0.8417 -0.8267 -0.8165 -1.1712 -0.9402 -1.3531 -1.3488 -1.0813 -1.1296 -0.7452 -1.9244 -1.0692 -1.4914 -1.1607 -1.2885 -0.7251 -1.5797 -0.7310 -0.6159 -1.1634 -0.9824 -0.6559 -0.3792 -1.1798 -0.9793 -1.0655 -1.2282 -0.7396 -1.3109 -0.8808 -0.7634 -0.6035 -1.5043 -0.7930 -0.8311 -1.3782 -1.3226 CAR 20:1 -0.7280 -0.8023 -0.4163 -0.2811 -0.5099 -0.7910 -0.5279 -0.7465 -0.7343 -0.7691 -0.6818 -0.3620 -0.4487 -0.6684 -0.9879 -0.3498 -0.0013 -0.8152 -0.4293 -0.5326 -0.7520 -1.0482 -0.4824 -0.7516 -1.0267 -0.7457 -0.8409 -0.4581 -0.5840 -0.9088 -0.9775 -0.7414 -1.0888 -0.5267 -0.9151 -0.6103 -0.3876 -0.6967 -0.7414 -0.6317 -0.1203 -1.0299 -0.5008 -0.8761 -0.9010 -0.3957 -0.9313 -0.6625 -0.5319 -0.6356 -1.0691 -0.3329 -0.3372 -1.0310 -0.9124 CAR 20:3 -1.0157 -1.0932 -0.9129 -0.7120 -0.4771 -1.2135 -0.5778 -1.3580 -0.7708 -1.5670 -1.7635 -0.2677 -1.4771 -0.6170 -1.9226 -0.4935 -0.0116 -0.8395 -0.8639 -0.7294 -1.0270 -1.3041 -0.2042 -1.1329 -1.4267 -0.8065 -1.2350 -0.6847 -1.3310 -1.4459 -1.4800 -0.8432 -1.4747 -0.5964 -1.1321 -0.6977 -0.8055 -1.1722 -1.1641 -0.6374 -0.1788 -0.7451 -0.7489 -1.0147 -1.3815 -0.4270 -1.4040 -0.5324 -0.9040 -0.7937 -1.3228 -0.4374 -0.4431 -1.7534 -0.9398 CAR 20:4 -1.6273 -1.6774 -1.5686 -1.5279 -1.3215 -2.4276 -1.3428 -2.5294 -0.8798 -2.0119 -2.8325 -0.5614 -2.6568 -1.4847 -2.3567 -0.9063 -0.7470 -1.9157 -1.7562 -1.5832 -1.8159 -1.6923 -1.0989 -2.3237 -2.5169 -1.8448 -2.0536 -1.1555 -1.8767 -1.8592 -2.4812 -1.4082 -2.5874 -1.4403 -1.6544 -1.4914 -2.3858 -1.6330 -2.2193 -1.4531 -0.8296 -1.7450 -1.5803 -1.8172 -1.8388 -0.8122 -3.1868 -1.8626 -1.5053 -1.0972 -1.8721 -0.8585 -0.9790 -2.4064 -1.7663 CAR 22:6 -0.6105 -0.4751 -0.2942 -0.0781 0.0232 -0.4224 -0.0819 -0.4116 0.1109 -0.3525 -0.8066 0.4388 -0.6687 -0.1778 -1.2588 0.2109 0.7290 -0.6773 -0.3353 -0.4946 -0.4202 -0.5214 0.0338 -0.8515 -0.9707 -0.4522 -0.8524 -0.3203 -0.6465 -0.6825 -0.8404 -0.7920 -0.4750 -0.1344 -0.5630 -0.2460 -0.0688 -0.5174 -0.6035 -0.3218 -0.0886 -0.1960 -0.1075 -0.7934 -0.6392 -0.2274 -0.7478 -0.3734 -0.3661 -0.0627 -1.1309 -0.0052 -0.1336 -0.6657 -0.2768 CAR 24:1 -1.1800 -1.2163 -1.2150 -1.3702 -1.2229 -1.3336 -0.7594 -1.3068 -1.3041 -1.2643 -1.2744 -0.8627 -1.5986 -0.9347 -1.2985 -0.9890 -1.3605 -1.4773 -1.6536 -1.5465 -1.4701 -1.3308 -0.8723 -1.1621 -1.3122 -1.0718 -1.5734 -1.1282 -1.5108 -1.3427 -1.5093 -1.7421 -1.5799 -1.3012 -1.1763 -1.2338 -1.4344 -1.5789 -1.7277 -1.2030 -0.9371 -1.4011 -1.3918 -1.1380 -1.3620 -1.3555 -1.4144 -0.9465 -1.2505 -1.4662 -1.6590 -0.8487 -1.1437 -1.7308 -1.4285 CAR 26:1 -1.3338 -1.7052 -1.6499 -1.4543 -1.3542 -1.7832 -1.2620 -1.5823 -1.7273 -1.5755 -1.4866 -1.3581 -2.0932 -1.2969 -1.2800 -1.1630 -1.6430 -1.8437 -1.7409 -1.7404 -1.7847 -1.5180 -1.1878 -1.1666 -1.2520 -1.4051 -1.5941 -1.2049 -1.7775 -1.3626 -2.1036 -1.7444 -2.0248 -1.2310 -1.2792 -1.4287 -1.7714 -1.5820 -1.8561 -1.5032 -1.3380 -1.3822 -1.5079 -1.2858 -1.3969 -1.6879 -1.6896 -1.1406 -1.7867 -1.6395 -2.1581 -1.0957 -1.4869 -1.9244 -1.5741 CAR 28:3 -1.1965 -1.5204 -1.3832 -1.4083 -1.2663 -1.5342 -1.0344 -1.5515 -1.7863 -1.6267 -1.3320 -1.1712 -1.7898 -1.1842 -1.2648 -1.1054 -1.8230 -1.4340 -1.7453 -1.4503 -2.0695 -1.3073 -0.9710 -1.3300 -1.4845 -1.2615 -1.5394 -1.2236 -1.9033 -1.3719 -1.5323 -1.7405 -1.5753 -1.3350 -1.3601 -1.4844 -1.7547 -1.3677 -1.7398 -1.3012 -1.1391 -1.2223 -1.4271 -1.3722 -1.2847 -1.5081 -1.3448 -0.9353 -1.4354 -1.6881 -1.9732 -1.2544 -1.4799 -1.8329 -1.2896 CAR 4:0 1.0311 0.8243 1.2094 1.0891 1.2525 1.0901 0.7249 0.9657 0.6905 1.0251 0.8952 1.5970 0.8218 1.4742 0.9351 1.5691 0.8366 1.3964 0.9552 0.8998 1.0496 0.3727 0.9816 1.0375 0.9419 1.0354 0.6730 1.4012 0.8708 0.9259 1.2877 0.4899 1.7649 1.3213 1.0744 1.3085 1.2642 1.4641 1.1913 0.6462 0.6909 0.6459 1.1605 1.1303 0.9518 1.0547 0.9573 1.0458 0.7781 1.0721 0.9582 0.8064 1.3821 1.1479 0.7573 CAR 6:0 -0.9071 -1.3623 -1.1190 -0.9174 -1.1419 -0.8251 -1.3339 -0.9229 -0.9736 -0.6913 -1.3020 -0.4919 -1.4182 -0.9352 -0.9809 -0.9169 -0.6335 -0.8306 -1.0481 -1.1300 -0.6861 -1.1855 -1.0150 -1.2556 -1.1673 -1.2231 -1.1732 -0.5996 -1.2542 -0.9179 -0.8981 -1.3801 -0.6506 -0.6640 -1.3547 -0.7578 -0.8362 -0.7096 -0.7088 -0.9531 -1.0969 -1.1274 -0.9291 -0.7626 -1.0840 -0.8555 -1.1581 -1.3394 -1.1151 -0.8966 -1.2061 -1.0319 -0.8649 -1.0883 -1.2825 Carnosine 0.8575 0.7426 0.5929 0.7063 0.3505 1.3640 1.2808 0.8310 0.8520 1.7835 0.7396 0.6559 0.7573 0.8668 1.1452 1.5847 0.4700 1.3566 1.1352 1.1818 1.4978 1.8370 1.8298 1.1982 1.7375 1.8837 1.0248 1.4506 1.0038 1.0971 1.9500 0.8153 1.8476 0.3815 0.5478 0.7501 1.1187 1.2352 1.3570 1.5916 1.2070 1.1124 0.9890 0.2736 1.3925 0.9562 0.6474 1.4236 0.8771 0.8789 1.5493 1.1937 0.7138 1.4828 1.4368 1.3374 1.2562 Cer 32:1;2O 0.1905 0.1097 0.1631 0.1643 0.1975 -0.0468 0.1335 0.0804 0.3196 0.1165 0.1189 0.2480 -0.0100 0.1627 0.2482 0.1768 -0.0976 -0.2123 -0.1267 -0.1633 -0.0463 0.2514 0.0832 0.1055 0.2170 -0.1364 0.0067 0.0137 -0.0208 0.1014 -0.1534 -0.0276 -0.0770 0.1907 0.1204 -0.1268 -0.1260 -0.0085 -0.0717 -0.0990 -0.3269 -0.1987 0.1108 -0.0135 0.0380 -0.0452 0.0054 -0.0681 0.0049 0.2494 -0.0994 0.1810 0.1585 -0.0342 -0.0646 Cer 34:1;2O 0.9477 0.9863 0.8653 0.8830 0.9403 0.8598 0.6135 0.7475 1.0491 0.5882 0.7063 0.8790 0.6828 0.9228 0.9014 0.9855 0.7291 0.7112 0.6304 0.6488 0.8898 1.0945 0.9324 0.9716 1.1238 0.7442 0.9510 0.8568 1.0086 0.6905 0.7603 0.9446 0.6201 0.9789 0.8948 0.8311 0.6894 0.9008 0.6364 0.8726 0.5676 0.6227 0.9392 0.8529 0.8148 1.0542 0.9770 0.7014 0.6783 1.2245 0.9221 1.1711 0.9657 0.8666 0.8609 Cer 34:2;2O 0.4251 0.3632 0.2547 0.5102 0.5644 0.2768 0.3387 0.5251 0.6787 0.6768 0.5029 0.4834 0.3129 0.5397 0.7079 0.2510 0.1334 0.1298 0.2947 0.3274 0.2536 0.6760 0.2889 0.5415 0.2192 0.1389 0.0787 0.3410 0.3006 0.5144 0.2515 0.1470 0.4726 0.5283 0.3529 0.1890 0.1897 0.3808 0.4216 0.1222 -0.0226 0.3608 0.4530 0.1825 0.3021 0.1450 0.5812 0.2667 0.3165 0.3556 0.0946 0.4233 0.5124 0.3396 0.2876 Cer 36:1;2O -0.3191 -0.2318 -0.5465 -0.3865 -0.2865 -0.2148 -0.6708 -0.2990 -0.4762 -0.6788 -0.7807 -0.5516 -0.4485 -0.2976 -0.5015 -0.3267 -0.3394 -0.2862 -0.4822 -0.5850 -0.3538 -0.2542 -0.2823 -0.2342 -0.0527 -0.3512 -0.2150 -0.2685 -0.1759 -0.6899 -0.4012 -0.0576 -0.4710 -0.2464 -0.4439 -0.2713 -0.3755 -0.3008 -0.6238 -0.2902 -0.3203 -0.5303 -0.2772 -0.3159 -0.5734 -0.1680 -0.2133 -0.6976 -0.8412 -0.0817 -0.0966 0.1386 -0.3533 -0.2634 -0.2769 Cer 36:2;2O 0.1998 0.1112 -0.0258 0.3245 0.2665 -0.1860 0.1629 0.3693 0.3415 0.3190 0.0687 0.2558 0.1029 0.2881 0.1583 0.0188 -0.1414 -0.1110 0.1278 0.0934 0.0854 0.1600 0.0150 0.1539 -0.1762 -0.1135 -0.2741 0.1587 -0.0934 0.2122 0.0471 -0.0494 0.2064 0.1183 -0.0222 -0.0087 0.0188 0.0637 0.0884 -0.1543 -0.1296 0.1364 0.0678 -0.1776 -0.0360 -0.1826 0.3151 0.0846 0.1241 -0.0329 -0.0305 0.2258 0.1474 0.1080 -0.0504 Cer 38:2;2O -0.3540 -0.4878 -0.8270 -0.2782 -0.2176 -0.6779 -0.7053 -0.3649 -0.1554 -0.4410 -0.4510 -0.1630 -0.5443 -0.2409 -0.3532 -0.3548 -0.8295 -0.6558 -0.6231 -0.4315 -0.4676 -0.3058 -0.5040 -0.4939 -0.4781 -0.4188 -0.6391 -0.3498 -0.5876 -0.4861 -0.5188 -0.5373 -0.6275 -0.3943 -0.4522 -0.4130 -0.7769 -0.3995 -0.4486 -0.6452 -0.8845 -0.5835 -0.3724 -0.7928 -0.6427 -0.5602 -0.1540 -0.5920 -0.4798 -0.5451 -0.6990 -0.1558 -0.3315 -0.4559 -0.6460 Cer 40:2;2O -0.3748 -0.3262 -0.6532 -0.2900 -0.1653 -0.4813 -0.6658 -0.3953 -0.2351 -0.6207 -0.4816 -0.2804 -0.4571 -0.1152 -0.4088 -0.3590 -0.6060 -0.5460 -0.5300 -0.4533 -0.3179 -0.2577 -0.3734 -0.3491 -0.3711 -0.3496 -0.4816 -0.3253 -0.4070 -0.5039 -0.4195 -0.3448 -0.4468 -0.3651 -0.3217 -0.2588 -0.5599 -0.3370 -0.5452 -0.4196 -0.6277 -0.5079 -0.3406 -0.6098 -0.5232 -0.3436 -0.1224 -0.5072 -0.6433 -0.3599 -0.3658 -0.0337 -0.2851 -0.3368 -0.4195 Cer 42:2;2O -0.0258 0.0933 -0.1437 -0.0990 0.1241 0.2766 -0.3467 -0.0316 -0.0652 -0.4608 -0.2659 -0.1874 -0.0500 0.1772 -0.1542 -0.0949 -0.1212 0.0307 -0.0353 -0.1221 0.1371 0.1142 0.2714 0.1585 0.0740 0.0191 0.1303 0.0510 0.1022 -0.2666 0.0350 0.3143 0.0236 -0.0498 -0.0995 0.1139 -0.0657 0.1136 -0.2734 0.1634 0.1807 -0.0886 0.0304 0.1100 -0.2182 0.2216 0.2072 -0.0891 -0.4204 0.2504 0.3529 0.5412 0.0540 -0.0555 0.0836 Cer 42:3;2O -0.0436 0.0487 -0.1915 -0.0073 0.2142 -0.0577 -0.1943 0.1037 -0.0350 -0.2485 -0.0212 -0.1081 -0.0125 0.1995 -0.0371 -0.0197 -0.1004 -0.0455 0.0055 0.0224 0.0251 0.0374 0.1146 0.0747 -0.0676 -0.0482 -0.1967 0.0089 0.0047 -0.0393 0.0607 0.0990 0.0237 -0.1121 -0.0180 0.0930 -0.0437 0.0470 -0.2075 -0.0298 0.0622 0.0301 -0.1062 -0.0566 -0.1423 0.0152 0.1686 0.0084 -0.2405 -0.0316 0.1421 0.2140 0.0507 -0.0304 -0.0470 Cer 44:3;2O -0.8488 -0.8559 -1.1150 -0.7920 -0.6738 -0.9824 -1.6985 -0.9193 -1.2469 -1.4819 -1.0235 -1.2191 -1.1164 -0.3004 -1.0456 -0.7396 -1.3776 -0.7858 -1.1649 -0.4859 -1.7758 -1.0515 -1.1428 -1.2195 -0.7973 -0.5376 -0.7689 -0.7258 -0.8527 -0.9112 -1.0332 -0.6500 -0.7839 -0.5100 -0.8812 -0.2933 -1.3142 -0.7074 -1.3376 -1.1300 -0.6263 -0.6883 -0.6300 -1.9469 -1.1079 -0.8846 -0.8066 -0.9249 -1.2848 -1.3092 -1.1876 -0.5382 -0.7495 -0.8172 -0.5312 Cer 46:5;2O -0.0921 -0.0229 -0.3687 -0.1462 -0.0538 -0.1123 -0.2782 -0.1953 -0.1206 -0.2985 -0.1488 -0.1280 -0.1267 0.0813 -0.1151 -0.2722 -0.3089 -0.2250 -0.1903 0.0344 0.0105 -0.0067 -0.0529 -0.0569 -0.2726 -0.0897 -0.2276 -0.1890 -0.2037 -0.1247 0.0487 -0.0142 0.0251 -0.3205 -0.1642 -0.0660 -0.1243 0.0426 -0.2532 -0.1863 -0.1035 -0.3144 -0.3138 -0.1280 -0.2809 -0.0938 0.0213 -0.1026 -0.1791 -0.0560 -0.0718 0.1657 -0.0285 -0.0758 -0.2435 Choline 4.3499 3.7872 4.0284 4.1264 3.3199 4.4506 2.5650 3.4575 5.1603 3.6400 4.3172 3.5589 3.4888 3.7676 4.5523 2.6751 2.7928 5.0150 3.4492 4.0099 4.1524 4.2499 4.2051 4.1491 2.2362 4.0007 2.9716 3.3022 3.8135 4.2207 4.3807 2.6063 3.8310 4.8058 3.8847 3.4343 3.6386 3.7116 3.2523 3.7243 4.1657 3.8527 3.7552 4.1177 2.6492 4.3524 2.6089 3.8820 2.7608 3.6117 5.3813 4.9247 2.7995 3.8943 4.0675 3.5263 3.4249 cis-Aconitic acid 2.1476 2.0032 1.9825 2.0794 2.0664 2.2452 2.3010 2.5125 2.9576 3.0699 2.7782 2.6411 2.8065 1.6252 2.4150 1.6330 2.5429 2.6366 1.9798 1.8542 1.6146 2.3513 2.3115 2.1554 2.2737 2.5807 2.1769 1.5897 3.1726 2.1066 2.3153 2.3950 0.7850 2.0191 1.7172 1.9658 2.6023 2.6359 2.4036 2.4898 2.9242 2.0460 2.7495 2.4301 2.7769 1.1121 2.4298 2.3352 2.0797 2.3944 1.7119 1.2140 1.5732 1.8380 1.7245 2.2172 2.5139 Citramalic acid 0.6117 0.8035 0.7915 0.5961 0.6055 0.5496 0.3397 0.8793 0.9174 0.6646 0.4728 0.6944 0.4315 0.7846 0.4728 0.5652 0.8415 0.6783 0.7270 0.8954 0.6690 0.9604 0.9868 1.2112 0.4971 1.0900 0.7589 0.7226 1.0966 1.1967 0.7552 0.8426 0.7290 1.1060 0.9886 0.3819 0.8291 0.9077 1.0437 0.8278 0.8544 0.8828 1.2029 0.7621 0.4450 0.6668 0.6687 0.9864 0.9358 0.9766 0.7202 1.0665 0.9706 0.8452 0.7247 0.7661 0.9777 Citric acid 3.9319 3.9116 3.9053 3.8579 4.0287 4.0597 3.9905 3.8466 3.9813 4.2238 4.1929 3.8350 3.8495 3.7776 3.5993 3.3913 3.6641 3.7571 3.7998 3.8050 3.6386 3.8432 4.1014 3.9655 3.7508 3.9415 3.5747 3.9617 3.7547 3.6295 3.8587 3.7520 3.8693 3.5697 3.6585 3.8354 3.6904 3.8135 3.6896 3.9276 4.2006 3.8912 3.8278 3.8565 3.7549 3.8805 3.8301 3.7317 4.1868 3.9764 4.0128 3.9860 4.0416 3.8508 3.8947 4.2853 4.0756 Citrulline 1.5631 1.7574 2.0408 1.6201 2.2457 1.4646 1.5123 1.8343 1.6487 1.7894 1.6708 1.9505 1.3936 1.8921 1.7608 1.6759 1.4625 1.8246 1.5159 1.3354 1.6934 1.6985 1.7562 1.7258 1.6314 1.5853 1.5946 1.7301 1.2741 1.5238 1.5985 1.7416 1.7349 1.5909 1.2455 1.5808 1.0164 1.3949 1.3853 1.8376 1.5430 1.7193 1.2324 1.6818 1.5327 1.6210 1.5135 1.7714 1.9109 1.7204 1.6175 1.6886 1.6844 1.4555 1.5778 1.7421 1.5377 Creatine 3.5864 3.6276 3.6380 3.5358 3.6820 3.7070 3.8193 3.5803 3.4547 3.7091 3.7159 3.6230 3.5314 3.6510 3.8049 3.6176 3.6560 3.6086 3.6616 3.6798 3.6182 3.6224 3.5842 3.7733 3.7214 3.6533 3.5321 3.7636 3.6244 3.6315 3.6871 3.6575 3.6463 3.7794 3.6136 3.7114 3.6448 3.6847 3.6914 3.6314 3.5173 3.8579 3.4078 3.8290 3.7205 3.7118 3.5182 3.6210 3.6237 3.6556 3.6104 3.6482 3.6949 3.8447 3.7344 3.6784 3.7301 Creatinine 3.3747 0.8626 2.6713 2.2170 2.3690 1.7876 3.2215 2.5591 1.8836 2.2511 2.2876 2.3891 2.4597 1.7777 2.7018 2.1189 2.3226 2.6656 2.7780 2.5750 2.8059 2.7669 2.1531 3.0561 2.4746 3.0368 1.2673 2.1096 2.8156 3.1317 2.1372 2.9140 2.2864 2.8796 2.7660 2.7563 3.1104 2.8907 3.3517 3.1943 2.3828 2.5422 3.0423 2.8313 2.2715 2.2515 2.5537 2.7474 2.4093 2.5172 2.3070 2.8741 2.7813 2.9023 2.5808 1.2522 2.7178 Cytidine 1.1629 1.4613 2.3011 1.0809 1.8052 1.2192 2.6687 1.3470 2.9280 1.5698 1.3297 1.8903 1.5650 1.5604 1.1339 1.5888 0.3921 1.3547 1.0885 0.9843 0.9770 1.3676 0.2769 1.1712 1.4576 1.3936 1.3576 1.7306 1.5981 0.4735 1.1412 0.8593 0.8586 1.4211 0.7798 2.3037 0.7004 1.1137 1.4162 2.2811 -0.2390 1.7095 1.3820 1.4996 0.5939 1.3055 1.1501 0.8305 1.2430 1.6393 1.1692 0.8821 0.3780 1.0936 1.4068 1.9213 0.8365 Cytosine 1.5565 1.4423 2.1731 1.2403 1.4462 1.3958 2.0523 1.4867 1.8850 1.7865 1.3743 2.1849 1.3252 1.6791 1.2016 1.9969 0.8626 1.7649 1.0696 0.6866 1.0165 1.7154 1.1840 1.4724 1.5983 1.8633 1.6285 1.8242 1.1056 1.7427 1.2078 2.4120 0.6098 1.6806 1.4283 2.2787 0.9175 1.1977 0.7951 2.3039 0.8133 2.2188 2.1357 1.8775 1.1659 1.7077 1.2474 0.9980 1.5267 1.3899 1.1926 1.4498 1.1037 1.1869 1.0378 1.9516 1.4186 D-Galactose 0.5568 0.4400 0.0639 0.3311 0.1546 0.2164 -0.2885 -0.2637 0.0697 0.6767 -0.7243 -0.4240 0.3476 -0.0713 0.2909 -0.8143 -0.0662 1.2242 -0.3374 0.0437 -0.1062 -0.3127 -0.4742 0.4164 -0.1014 -0.9842 0.3561 -0.0348 -0.7134 -0.7987 -0.3095 -0.7334 -0.5319 -1.6008 -1.6819 -1.1861 -1.2229 -0.2490 -0.1242 -0.6480 0.1827 -1.6676 -0.2347 -0.3657 0.1951 -0.0582 -1.1492 -0.4226 -0.3211 -0.4773 0.8581 -0.7424 0.1476 0.5339 -0.5982 -1.3353 0.3940 D-Galacturonic acid 0.6248 0.6748 0.7028 1.1404 0.0863 1.1611 1.3539 1.3614 0.6246 1.3260 1.4280 1.6844 0.9931 0.4782 0.6107 1.3732 0.9043 0.4127 0.7443 0.6323 0.5464 0.4326 0.0198 1.0408 1.2294 -0.1855 1.1134 0.5085 1.8572 0.4919 0.8785 1.3099 0.9087 0.8202 0.6157 0.5880 1.7924 0.6896 1.0580 1.6103 1.2697 0.6038 0.9345 0.9268 1.4041 0.4181 0.5727 0.4020 1.2772 0.2784 0.5222 -0.3623 1.0016 1.0205 -0.7061 0.6459 1.2530 D-(+)-Glucosamine 0.5785 0.9088 0.9165 0.6221 0.9828 0.5934 0.8070 1.1670 0.9519 1.2062 0.9543 0.7144 0.3464 0.6500 0.6284 0.5968 0.5293 1.1639 0.9865 1.0562 1.2833 1.1458 0.8279 1.3593 1.0166 1.6711 0.9817 1.0484 1.6383 0.9010 0.8071 1.3690 1.0150 0.7659 0.8562 0.5833 0.9470 1.0840 0.7743 1.0102 0.8769 1.1794 1.7034 0.8740 0.6746 0.7206 1.2675 1.1754 1.0593 0.9856 1.0787 0.8840 0.7338 1.3873 0.8085 1.2474 1.3225 Dihydroxyacetone phosphate 0.7512 1.1641 0.8168 0.7475 0.7589 0.9155 1.3959 0.9538 0.5604 1.1927 1.1027 0.6511 0.4271 0.8534 0.4479 0.8221 1.0156 -0.0454 1.1849 1.0039 0.6405 0.4330 0.4232 0.5501 0.5065 0.8564 0.5036 0.8533 0.4853 0.7501 0.4842 0.3927 0.8590 -0.3261 0.2549 0.1556 0.7963 0.7692 0.9390 0.7459 0.6355 1.1978 1.2896 0.5745 0.0559 0.6570 0.5832 -0.1377 0.7991 1.2465 1.0473 0.1959 1.0782 0.7262 0.6850 0.1820 0.3462 Dodecylbenzenesulfonic acid 1.8947 0.7708 1.6220 1.9274 1.3360 1.1497 1.1938 1.4486 0.6133 1.8702 1.3311 1.1992 1.2163 1.4349 1.5215 1.2852 1.5369 1.4494 2.1107 2.0160 2.2471 2.1123 1.3663 1.3497 1.8510 1.6668 2.2061 2.1934 1.6537 1.9776 1.7952 1.8140 2.0125 1.9559 1.5982 2.0674 1.4669 2.5988 1.7055 1.5573 1.7644 1.6133 1.2236 1.7858 1.9537 2.0593 1.8008 1.9149 2.0787 2.2490 1.9164 1.3692 1.9864 1.7383 2.1243 1.5816 1.9016 D-Ribose 1.7013 1.4893 1.5500 1.4707 1.6611 1.3574 1.3621 1.4410 1.6515 1.4718 1.4572 1.3947 1.3252 1.4633 1.4909 1.3916 1.5131 1.2516 1.2854 1.3505 1.4497 1.2843 1.5231 1.7188 1.6507 1.2383 1.3173 1.4108 1.2609 1.5471 1.3077 1.3590 1.4197 1.4367 1.3623 1.0530 1.5582 1.4432 1.3165 1.4313 1.3976 1.3109 1.8895 1.8599 1.3228 1.3447 1.3886 1.3703 1.4754 1.6032 1.2793 1.4000 1.6084 1.5695 1.5157 1.4346 1.3917 D-Ribose 5-Phosphate 1.0163 1.1529 0.8177 0.3604 0.4990 0.2100 1.1661 1.0569 0.8305 1.0135 0.8257 0.9074 0.9656 0.7601 0.9605 1.0653 1.1745 0.3584 1.3958 1.2993 1.1940 1.2097 1.1451 1.3004 1.2844 1.1038 1.2821 1.2035 1.9547 0.8779 2.3501 1.4452 1.3781 1.1559 0.7985 1.2922 1.5885 1.5385 1.6117 1.5949 1.1755 1.2371 1.6001 1.1725 0.8953 1.5025 1.4288 1.1332 1.2788 1.2752 1.5454 1.0066 1.2033 1.6248 1.0688 1.5776 1.5075 FA 18:3;3O -1.8204 -1.6194 -3.1016 -0.8664 -1.5927 -3.4481 -2.6526 -1.5716 -2.8341 -3.6476 -1.3516 -2.0863 -1.5579 -1.2863 -2.5100 -3.6114 -2.4779 -1.1845 -2.0650 -2.1362 -2.7659 -2.8100 -1.2546 -2.7173 -1.7369 -1.3900 -2.5488 -1.7420 -1.8243 -1.3114 -2.5752 -1.5487 -1.4125 -1.1832 -3.2418 -1.5129 -3.2902 -1.1582 -3.3379 -1.5084 -1.5989 -2.0826 -0.9849 -2.0002 -2.5552 -0.4760 -1.5905 -2.2804 -2.0304 -1.4446 -1.8667 -2.4158 -0.9757 -1.2025 -1.8512 FA 20:2;4O -2.3368 -1.9680 -1.7833 -3.6249 -1.2773 -3.4657 -1.8784 -1.9327 -2.8608 -2.5530 -2.5988 -1.4274 -2.3983 -2.1165 -3.0253 -1.7998 -2.9662 -1.3446 -1.9762 -2.2343 -1.9906 -2.4831 -1.9230 -1.7827 -1.3082 -1.7351 -1.4841 -1.0551 -0.9819 -3.1863 -0.6835 -2.7108 -1.7064 -1.2768 -1.5365 -1.3930 -1.4799 -0.8401 -1.5200 -3.0985 -3.4764 -1.7912 -1.5851 -1.9823 -1.2840 -2.0233 -1.5975 -1.7389 -1.8080 -1.3905 -1.7911 -1.8876 -1.1406 -1.2727 -1.7907 FA 20:3;3O -2.1695 -2.5418 -2.4802 -2.7824 -2.6768 -2.4685 -2.3488 -1.8873 -2.8278 -3.6684 -2.5010 -2.5112 -2.4805 -2.2480 -2.9355 -2.7537 -3.0418 -1.5950 -2.4295 -2.0411 -2.2744 -2.0013 -1.5025 -2.7642 -1.4159 -1.7050 -2.1809 -1.8306 -1.9061 -1.7470 -2.2019 -2.5909 -1.7270 -1.2773 -3.7189 -1.3168 -3.0953 -1.6136 -3.0918 -1.4902 -1.4131 -2.1951 -1.3864 -1.7726 -2.7627 -1.3230 -1.8001 -2.1799 -1.9770 -1.2774 -2.1362 -1.8065 -1.0467 -1.1859 -1.8333 FA 20:3;4O -1.7631 -0.1948 -1.5715 -1.4765 -1.1326 -1.8224 -2.3196 -1.7181 -2.1029 -1.9606 -2.1095 -2.2892 -1.2892 -1.7432 -1.9863 -1.0479 -1.5416 -1.8622 -1.7849 -2.0163 -1.7656 -1.3926 -1.7841 -1.9551 -1.8899 -2.7643 -1.7762 -1.8062 -1.8858 -1.9848 -1.5249 -2.6975 -1.2707 -2.6762 -2.5891 -1.7217 -1.2842 -1.2719 -2.7923 -1.8326 -2.6130 -2.1599 -2.0879 -1.5741 -1.8908 -1.0887 -1.7790 -1.7210 -1.7994 -1.0902 -1.1803 -1.7198 -1.1177 -3.0045 -2.5077 FA 20:4 -1.7672 -1.9223 -1.9189 -2.0249 -2.2773 -2.1669 -1.9370 -1.9407 -2.2852 -2.0440 -2.3811 -2.5789 -2.1728 -1.8813 -1.5302 -2.4607 -2.0454 -2.7902 -2.1720 -2.3131 -2.4672 -2.2817 -2.0610 -2.2233 -2.5553 -2.0417 -2.3326 -2.8490 -1.7870 -2.3452 -2.5688 -1.4402 -2.3474 -2.7412 -1.9270 -1.9553 -2.9016 -1.9692 -1.8693 -3.0431 -1.6654 -1.9812 -2.3958 -2.5602 -2.4962 -3.0915 -2.6013 -1.8417 -2.0949 -2.3405 -2.5481 -2.3210 -3.1906 -2.3319 -2.4253 FA 20:4;2O -1.5335 -1.7056 -1.7120 -1.4545 -1.1688 -2.6533 -2.3782 -1.2838 -2.0662 -2.3017 -1.7553 -2.6978 -1.4484 -1.5585 -1.8393 -2.4955 -1.7184 -1.7913 -2.5622 -1.4761 -2.1287 -1.7456 -1.6666 -2.2133 -1.5802 -1.9065 -2.0938 -1.8267 -1.3798 -1.6976 -2.3204 -1.5757 -1.9181 -1.6863 -2.9345 -1.4079 -2.2941 -2.0931 -2.4057 -1.6323 -1.3341 -1.6878 -1.7110 -1.8555 -2.3800 -1.6732 -1.6287 -2.0881 -1.5550 -1.3881 -2.3754 -1.7143 -1.3419 -1.2462 -1.9076 FA 20:4;3O -0.5394 -0.6634 -0.6732 -0.4719 -0.0356 -0.9631 -0.9474 -0.4115 -0.8272 -0.9037 -0.7158 -0.4957 -0.6988 -0.3778 -0.7947 -0.6398 -0.8135 -0.3701 -0.8595 -0.7357 -0.7936 -0.8834 -0.4522 -0.7589 -0.2547 -0.5021 -0.5901 -0.7469 -0.6718 -0.5635 -0.4734 -0.2695 -0.6040 -0.3546 -0.6359 -0.3143 -0.8623 -0.3933 -0.8411 -0.7738 -0.3682 -0.8911 -0.5108 -0.4344 -0.7683 -0.4997 -0.6899 -0.8998 -0.6375 -0.2847 -0.7228 -0.5606 -0.4852 -0.1879 -0.5938 FA 20:4;4O -0.5036 -0.1666 -0.0827 -0.4319 0.0460 -0.5143 -0.8218 -0.3496 -1.2853 -1.0962 -0.4228 0.2385 -0.3542 -0.2708 -0.7742 0.0097 -0.7440 0.1573 -0.0814 -0.6043 -0.6853 -0.5843 -0.2957 -0.2128 0.1051 -0.0743 -0.2808 -0.3721 -0.1753 -0.2771 0.4327 -0.6235 -0.0333 0.0493 -0.2897 -0.4223 -0.3049 0.1801 -0.2546 -0.5828 -0.0478 -0.5509 -0.0255 0.1632 -0.1857 -0.5356 -0.3504 -0.5106 -0.3212 -0.0559 -0.2594 -0.2118 0.1540 -0.1462 -0.7798 FA 20:4;O -1.0045 -0.8117 -0.9832 -0.8071 -1.0600 -1.0703 -1.1842 -0.8961 -1.0338 -0.9680 -0.9848 -1.0884 -0.9114 -1.1694 -0.9404 -1.1845 -0.5213 -1.0131 -1.1115 -1.0950 -1.0590 -0.7314 -0.9021 -0.7607 -1.0287 -1.1288 -1.1978 -1.1889 -0.2593 -1.1233 -1.1326 -0.9506 -0.9072 -1.2656 -1.1060 -1.0779 -0.9557 -0.9664 -0.9034 -0.7167 -1.0474 -0.7844 -1.1170 -0.5469 -1.1472 -0.7842 -0.7701 -1.1491 -1.0489 -0.8730 -0.9331 -1.3634 -1.0177 -1.1629 -1.2512 FA 20:5;2O -1.2740 -1.6727 -1.4364 -0.9983 -0.8171 -1.9220 -1.9371 -0.7812 -2.7147 -2.4126 -1.1006 -1.7337 -1.0662 -0.9724 -1.3970 -1.9563 -1.3432 -1.4137 -1.8521 -1.1092 -1.8137 -1.5236 -1.2838 -1.6537 -1.1457 -1.6272 -1.6005 -1.1554 -1.5543 -1.0465 -1.6215 -1.1220 -1.2383 -1.1890 -1.8732 -0.9317 -2.0442 -1.2454 -1.9386 -1.2822 -0.8726 -1.5880 -1.2640 -1.1347 -1.9464 -0.7139 -1.4520 -1.7334 -1.2108 -1.1345 -2.0964 -1.3258 -0.7814 -0.8593 -1.4848 FA 20:5;3O -0.5085 -0.2413 -0.3464 -0.3975 0.0246 -0.4527 -0.4897 -0.1227 -0.5500 -0.6864 -0.4818 -0.0607 -0.5041 -0.1672 -0.3689 -0.2675 -0.5483 -0.0011 -0.2525 -0.4221 -0.4071 -0.5824 -0.2973 -0.2476 -0.1174 -0.1265 -0.1953 -0.6597 -0.2671 -0.3486 -0.1186 -0.0020 -0.1097 -0.2689 -0.3271 -0.0990 -0.5145 0.0352 -0.4622 -0.8202 -0.1183 -0.5276 -0.2720 -0.2483 -0.4416 -0.6214 -0.4442 -0.4160 -0.2222 0.0614 -0.3039 -0.3355 -0.1091 -0.1544 -0.4501 FA 3:0 -0.7028 -0.7332 -0.7526 -0.8466 -0.6403 -0.8422 -0.9193 -1.2990 -0.7013 -0.7311 -1.0131 -0.8734 -1.0735 -0.9855 -0.7817 -1.1762 -0.7543 -1.0320 -1.0375 -0.9141 -0.8939 -0.9048 -1.0321 -0.5067 -1.2347 -1.0762 -0.9922 -1.1282 -0.8505 -1.0906 -1.2300 -0.6736 -0.9187 -1.1962 -0.8676 -1.2328 -0.7624 -1.0000 -0.9358 -0.4295 -1.2383 -0.8379 -0.9384 -0.6346 -1.0672 -0.9488 -0.3768 -0.9813 -0.8686 -1.0002 -0.7520 -1.2032 -1.2005 -1.4419 -0.7599 Fructose 1-phosphate 1.3062 1.2029 1.1141 1.3312 1.2512 1.1933 1.2219 1.2287 1.0080 1.4464 1.0346 1.2461 0.8115 1.3978 1.2867 1.1802 1.4282 0.3390 1.0127 1.1796 0.9918 0.7041 1.4208 1.4782 1.1789 0.9568 0.9012 1.1290 0.7980 1.2617 1.0637 0.7412 0.9924 0.1121 0.9280 0.4199 1.1755 1.3098 1.0214 1.3073 1.0969 1.2415 1.5033 1.5764 1.2159 1.1847 0.9982 0.3842 1.3580 1.3202 1.1751 0.6538 1.4952 1.3626 1.0361 0.6267 0.7762 GABA 2.4031 2.2589 2.2863 2.3235 2.1489 2.4426 3.0208 2.3252 2.3671 2.7908 2.2905 2.7020 2.5717 2.5645 2.1297 2.7426 2.1867 2.7055 2.3407 2.6182 2.5963 2.4937 2.9069 2.7628 2.6365 2.6282 2.4131 2.5687 2.7469 2.2634 2.9108 2.4086 2.7351 2.6388 2.2664 2.2369 2.5785 2.4710 2.4300 2.6764 2.4181 2.6632 2.5688 2.5045 1.8884 2.8040 2.6682 2.4185 2.3731 2.4074 2.4089 2.3776 2.2219 2.6316 2.4823 2.6641 2.8120 Gamma-Glutamylleucine 0.7523 0.5550 0.5014 0.5910 0.6261 0.3694 0.3672 0.4473 0.3779 0.5777 0.6920 0.5272 0.4597 0.5767 0.0946 0.2601 0.5770 0.4799 0.4119 0.5167 0.6287 0.3734 0.2077 0.2532 0.4509 0.4237 0.7483 0.7081 0.7854 0.3938 0.3331 0.5972 0.6762 0.7238 0.6124 0.5446 0.5459 0.7545 0.6078 0.4750 0.3983 0.2728 0.2546 0.5066 0.5383 0.6563 0.6613 0.6277 0.6465 0.3288 0.4670 0.6643 0.5844 0.5095 0.4446 0.5571 0.4744 gamma-Glutamyl-L-glutamic Acid 0.0673 0.2873 0.6866 0.4096 1.0498 0.5239 0.2172 0.0445 0.7276 0.1255 0.3697 0.4955 0.6284 0.5398 0.5225 0.3768 0.9531 1.0439 0.5144 0.2344 0.1910 0.4866 0.4937 -0.0568 0.3528 0.4039 0.5745 0.4045 0.0362 0.0732 0.4091 0.1345 -0.8095 0.4491 0.3355 0.9582 0.3429 0.5319 0.5917 -0.1292 0.6280 -0.6644 -1.0567 1.1990 1.0777 0.8672 0.4408 0.4181 0.5917 -0.2182 0.2140 0.5720 0.5065 0.7467 0.8024 0.3488 0.5409 Gamma-Glutamylmethionine -0.3046 0.0283 0.0595 -0.3663 -0.0439 -0.3160 -0.4676 -0.3875 -0.3065 -0.1519 -0.2661 -0.3776 -0.2633 -0.3697 -0.8198 -1.2635 -0.9438 0.4886 0.1465 0.0243 -0.0787 0.1122 0.2761 0.2380 -0.4136 -0.5135 -0.2551 -0.9227 -0.4160 0.3737 -0.2069 -0.0482 0.0134 0.3169 -0.4153 0.1060 -0.5135 1.0702 -0.0322 0.1135 1.4013 -0.2169 -0.6600 -0.3025 -0.7428 -0.1745 -1.0180 -0.1401 1.3018 0.3872 0.5998 0.8778 1.1994 -0.3854 -0.1847 -0.5317 0.0391 Gamma-Glutamyltyrosine 0.6655 0.6144 0.6436 0.5087 0.6595 0.3605 0.4463 0.5049 -0.0398 0.2464 0.8321 0.7605 0.7596 0.5315 0.4702 0.1810 1.0140 0.5630 0.6508 0.6004 0.6345 0.1292 0.1863 0.3613 0.5087 0.3067 0.7393 0.8401 0.9081 0.7928 0.2272 0.9919 -0.3022 0.3183 0.7737 0.8657 0.6039 0.8019 0.7814 0.4330 0.6277 0.1782 0.5957 0.9564 0.6758 0.9070 0.7984 0.8239 0.8372 0.3689 0.4560 0.7624 0.8985 0.6107 0.7852 0.3961 0.5735 Gluconic acid 2.4205 1.9244 1.9802 2.1384 1.6193 1.6826 1.6094 1.6178 1.9617 1.9551 1.8498 1.8317 1.7011 2.7303 2.0259 1.4675 1.9765 1.6337 1.4604 1.3841 1.6234 1.6672 1.9290 1.8573 1.5965 1.6103 1.8501 1.5711 1.6501 1.7636 2.0822 1.5928 1.5453 1.9702 1.5228 1.4120 1.6948 1.5676 1.4824 1.7108 1.8346 1.4395 2.2727 2.4682 1.5134 1.7020 2.0162 1.4530 1.4211 1.9575 1.7698 1.7030 1.4260 1.8440 1.6764 1.1138 1.9235 Glucosamine 6-phosphate 1.2333 0.6883 1.4556 1.2483 1.2634 0.9076 0.9171 1.0259 1.0275 0.8811 1.2028 1.3101 0.9892 1.5428 1.2220 1.1557 1.3106 1.3193 0.9760 1.0994 1.0279 1.0011 0.8304 1.3670 1.1339 0.7902 1.2364 1.2121 1.0788 1.4776 1.0063 1.1484 0.6007 0.6524 1.2281 1.4093 1.0325 0.8885 1.0783 0.9961 0.8176 1.5331 1.0211 1.3466 1.3319 0.9727 1.3725 1.3033 0.9344 1.1675 0.9981 1.0836 1.1707 1.1046 1.4196 1.0334 1.0301 Glutamylthreonine 0.5331 1.1969 1.4143 0.6886 1.3363 1.2020 0.8067 1.4625 0.8530 1.5325 0.7511 1.2703 1.1397 1.8583 1.6570 1.5932 1.4771 0.1204 1.3274 1.7326 1.2930 1.6890 1.4619 1.7132 1.4553 1.5567 1.7041 1.2909 1.6994 1.3563 1.7353 1.6885 1.0996 1.4498 1.5146 1.1009 1.3664 1.3658 1.5753 0.9407 1.3193 1.1856 1.5540 1.3337 0.4631 1.7046 1.6584 1.0801 1.4978 1.7170 1.2442 1.9619 1.6062 1.4208 1.4528 0.5948 1.2876 Glyceraldehyde 3.0286 2.7171 2.6726 2.7897 2.7924 2.5297 2.7341 2.5876 3.5950 2.6324 2.6522 2.7757 3.4195 2.3979 2.9745 2.6033 2.7101 2.8068 2.6709 2.6418 2.7819 2.9125 2.8003 2.8773 2.7845 2.4693 2.6556 2.3852 2.6374 2.7379 2.9653 2.4548 2.6398 2.3894 2.6365 2.5979 2.8353 3.0256 2.8009 2.8204 2.7123 2.7073 3.0563 2.7321 2.6465 2.6044 2.8648 2.8985 2.8558 2.9272 2.7284 2.7506 2.8466 2.6288 2.3363 2.8455 2.7299 Glyceric acid 1.6009 1.3046 1.0956 1.0956 0.6769 0.9624 1.4930 1.3269 1.4547 1.1986 1.4104 1.2097 1.1063 0.7371 0.5541 0.8962 0.7599 0.6437 0.5960 0.7488 1.2899 0.9669 0.8352 0.3300 1.1361 0.9648 1.0956 1.3907 0.4914 1.0916 1.3961 0.6209 1.1432 1.1863 0.7578 1.0110 0.9991 0.6249 0.5891 1.2616 0.8713 0.6819 1.8933 1.1660 0.5167 0.9862 1.2555 0.7100 0.9037 1.2082 1.3128 0.8232 0.4436 1.4827 0.4430 0.4703 1.3517 Glycerol 3-phosphate 0.7659 1.3635 1.1974 0.8350 1.3539 0.4507 1.2489 0.8102 0.9151 1.3591 0.4744 0.6191 0.2321 0.9008 0.3948 0.6330 0.4571 0.9712 0.9510 0.3409 0.5304 0.6551 0.0990 0.1878 0.3858 1.2752 0.4313 0.5054 -0.0429 0.7485 0.2521 0.2771 0.6236 0.7757 0.1203 0.8179 -0.2039 0.6793 0.0442 0.7350 0.5384 1.1643 0.4785 0.6911 0.3787 0.7060 0.7339 -0.2804 1.0165 0.8924 0.4830 0.3687 0.6357 0.1996 -0.0231 0.2494 0.7710 Glycerophosphocholine 4.0158 3.4093 3.9437 3.9202 3.7424 3.9370 4.1939 4.1438 3.7503 4.0048 4.1523 4.0530 3.9813 3.9415 3.9052 3.9127 3.8692 3.9584 3.7019 4.0235 3.9380 3.9437 4.1345 4.1773 3.9407 3.8757 3.9366 4.0203 4.1841 3.8677 4.1184 3.9779 3.9843 3.9814 3.8153 3.8709 3.8812 4.1785 3.8755 4.1204 3.9854 4.0465 3.9820 3.8885 3.5450 4.0617 4.0489 3.8442 3.7184 3.9551 3.9535 3.7133 3.8889 4.1313 3.8830 3.9669 3.9789 Glycylleucine 0.4896 1.0159 0.9851 0.9580 1.1452 1.1954 1.2689 0.9602 0.9323 1.7187 1.1276 1.1334 1.0638 1.1068 1.4582 0.6939 0.5878 1.4902 1.3247 1.2304 1.5585 1.8305 1.3505 1.5079 1.3406 1.3771 1.3479 1.3829 1.3198 0.9411 1.3092 1.4054 1.2972 0.7779 0.6681 1.1867 1.2637 1.1333 1.0021 1.3945 1.4803 1.2984 1.2510 0.8675 1.5964 0.9651 0.9761 1.1591 1.2488 1.2101 1.4857 1.3121 1.2365 1.2300 1.2550 1.1944 1.3158 Glycyl-L-Proline -0.1534 -0.0634 -0.3385 -0.1989 0.1250 0.0763 0.0280 -0.1356 -0.1700 0.4833 -0.0774 0.1880 0.1577 0.1947 0.1387 0.5304 -0.8160 0.6861 0.3392 0.4474 0.6510 0.6182 0.5864 0.6394 0.4831 0.7002 0.4157 0.5207 0.6694 0.2438 0.5625 0.2938 0.5731 -1.2652 -0.1989 0.1275 0.1485 0.4460 0.4766 0.4659 0.4822 0.7060 0.1478 -0.5239 0.5539 -0.0883 -0.1290 0.6476 0.6431 0.2593 0.6915 0.1857 0.3183 0.2578 0.4396 0.4082 0.1932 Glycylvaline -0.6001 -0.7819 -1.0128 -0.4378 -0.4313 0.1748 -0.7384 -0.9701 0.0257 -0.4622 -0.3116 -0.1735 -0.6778 -0.3240 -0.5487 -0.2870 -1.4576 -0.5293 0.0894 0.1600 -0.6540 -0.2708 -0.4261 0.2899 0.0680 0.1435 -0.0053 0.3388 -0.2474 -0.5487 -0.1034 -0.4200 -0.4083 -0.3698 -0.7107 -0.1152 -0.4753 -0.3324 -0.3353 -0.1369 0.0121 -0.0714 -0.8024 0.3455 0.8503 -0.2889 -0.5192 0.2678 -0.0587 -0.3157 0.1055 -0.5629 -0.6912 -0.0612 -0.2660 0.0733 0.2213 Guanine 1.1837 1.2957 1.5099 1.3286 0.6722 1.7315 1.8112 1.6210 1.1937 1.5634 1.2058 1.5860 1.2784 1.6686 1.6788 1.7520 1.4553 1.4915 1.7641 1.9945 1.6096 1.7358 1.5384 2.0082 1.4556 1.5063 2.2730 1.6110 1.3088 2.0440 1.8498 1.7149 1.2797 1.5403 1.5237 1.7264 1.6358 1.4553 1.7568 1.3516 1.8084 -0.0323 2.0038 1.8222 2.1395 1.4300 1.7350 1.6996 1.7012 1.3620 1.5841 1.5761 1.6693 1.6737 1.3409 1.3996 1.3694 Guanosine 0.4907 0.9474 0.9463 1.0011 0.4583 1.3349 1.6379 1.1002 1.0105 1.1980 0.5405 1.0191 1.1635 1.4248 1.2887 0.8898 0.6622 0.7540 1.3205 1.4623 1.1852 1.1040 1.1368 1.6260 0.8178 1.2777 1.0291 1.0225 1.2935 0.5934 1.4687 1.4626 0.9416 0.8861 1.0781 1.0529 1.2311 1.2354 1.2920 1.2689 1.3975 1.4309 0.9760 1.2930 1.2733 1.2727 0.9701 1.1450 1.2176 1.3027 1.2651 0.9645 1.1027 1.3137 0.5509 0.9959 1.2904 Hex2Cer 34:1;2O -0.9990 -0.9228 -1.1976 -1.1347 -0.7438 -0.7528 -0.9346 -1.4569 -0.7253 -1.1538 -1.4248 -0.9842 -1.1298 -1.0103 -1.3244 -1.0619 -1.0697 -0.5652 -1.0130 -0.9975 -0.9133 -1.1122 -1.1388 -0.6092 -0.7328 -0.8313 -0.7869 -0.8892 -1.6389 -1.2774 -1.1689 -0.4874 -1.1810 -1.1175 -1.3023 -1.9049 -0.5131 -0.7275 -1.3292 -0.4326 -1.6302 -1.0907 -1.0120 -0.8567 -0.8827 -0.9058 -1.1962 -0.9311 -1.0213 -0.8433 -1.1575 -0.7009 -0.8521 -0.9132 -0.6224 HexCer 34:1;2O -1.6018 -1.9439 -1.0623 -1.1144 -0.9728 -2.1060 -1.7011 -0.8310 -1.8899 -2.0984 -0.6800 -0.8491 -2.8062 -0.5868 -2.6622 -1.7904 -2.3217 -0.5866 -2.2012 -1.9837 -1.2941 -2.1884 -2.1370 -2.2207 -1.7048 -1.3636 -1.8066 -2.4659 -1.3818 -1.7928 -1.8039 -1.5231 -1.2631 -2.5874 -1.3552 -1.9930 -2.7103 -1.4612 -2.4863 -1.2383 -2.0208 -1.8942 -1.4457 -1.3047 -1.3560 -1.8858 -1.6911 -0.7640 -1.2934 -1.4221 -2.3972 -2.6611 -1.2279 -1.2563 -1.6013 Histamine 0.7750 0.7106 0.9196 0.7582 1.3351 0.7715 0.7746 0.9187 1.1936 0.6429 1.0683 1.0975 0.8940 1.0541 0.7503 0.9643 1.1045 0.6183 1.1296 1.4878 1.2950 0.3781 1.2495 1.2021 1.2712 1.3595 1.4614 1.3175 1.7170 0.9754 1.0275 1.4538 0.8831 1.4424 1.5215 1.3319 1.1805 1.1862 1.5488 1.2561 1.1073 1.6876 0.9466 1.2201 1.2561 1.2083 1.1969 1.4689 1.3493 0.9555 1.1905 1.2189 1.2880 1.2286 1.2610 1.6248 1.0260 Hypotaurine -1.4751 -1.5104 -2.0709 -1.3843 -2.1174 -1.5909 -1.6478 -1.7229 -1.5602 -1.6968 -1.3570 -1.6058 -1.7028 -2.5038 -1.6351 -2.0763 -0.3544 -2.1870 -1.3650 0.2282 -1.7512 -2.2040 -1.8970 -0.9441 -1.9183 -1.1258 -1.1916 -1.3664 -1.3144 -1.2991 -1.7017 -1.5338 -1.6956 -2.1384 -1.9741 -1.8761 -1.4231 -1.9936 -0.8517 -1.2731 -1.4674 -1.9034 -0.4344 -1.5873 -1.7547 -0.4989 -1.5577 -1.9053 -2.2032 -1.6302 -1.0029 -1.4420 -1.2549 -1.6034 -1.3527 -1.7591 -1.8045 Hypoxanthine 2.1846 2.1101 2.2955 2.3728 1.8871 2.0556 2.3754 2.4858 2.0341 2.2955 2.1148 2.1746 2.1379 2.1739 2.0815 2.5464 2.2241 1.9772 2.1550 2.2706 2.1878 2.1887 2.3335 2.3954 2.1301 2.2378 1.8083 2.0926 2.4429 2.1959 2.5632 2.0551 2.4253 2.6360 1.9946 2.3038 2.3073 2.3430 2.2420 2.4551 2.1362 2.3906 2.1817 2.0747 1.8835 2.3532 2.4928 2.1642 2.0920 2.1834 2.3806 1.9229 1.9656 2.4472 2.3093 2.2325 2.3288 Inosine 1.0845 1.5083 1.2186 0.8641 1.8805 0.6738 0.4735 1.2145 1.4649 1.0247 0.4038 1.4475 1.1766 1.2072 1.5942 1.3422 1.2891 1.1936 1.8730 1.8212 1.9345 2.1202 1.7849 1.9541 1.9785 1.5999 1.8772 2.3465 1.5357 1.6776 1.5971 2.5887 1.8315 1.8296 1.0588 1.4481 1.7454 1.7829 2.0660 1.8908 1.7743 2.0432 2.0892 1.9421 1.5873 1.8004 1.7425 1.6805 1.8073 1.7972 1.9512 1.6504 1.9675 1.7976 1.2191 1.9289 1.7552 L-Arginine 3.6429 3.5946 3.5417 3.6768 3.7024 3.7362 3.7475 3.6728 3.7425 4.0848 3.5057 3.7199 3.5789 3.7514 3.7101 3.8958 3.4298 3.8861 3.8388 4.0125 3.9041 3.9873 4.0287 4.0580 3.9433 4.0170 3.7748 3.8468 3.9734 3.7881 3.8975 3.7243 4.0943 3.5724 3.6604 3.5155 3.7685 3.9916 3.9903 3.9085 3.9000 3.9780 3.6686 3.4699 3.7350 3.6373 3.6878 4.0511 3.9507 3.8250 3.9584 3.7548 3.7445 3.8701 3.7928 3.8479 3.8859 L-Asparagine 2.0728 2.0761 1.2613 2.2291 1.1728 2.2521 1.9881 1.6610 2.1167 2.1488 2.1789 1.8873 2.1334 1.9814 2.0072 2.0934 2.0109 2.1985 2.2221 2.4410 2.2659 2.3680 2.4999 2.0662 2.2741 2.2930 2.3681 2.2400 2.4034 2.4955 2.4482 1.9497 2.0839 1.6069 2.2726 1.9506 2.2778 2.2704 2.6281 2.1138 2.1913 2.0990 2.2783 2.1530 2.4706 2.1496 2.2290 2.6525 1.8948 2.0390 2.1874 2.4260 2.1754 2.3448 2.2147 2.4819 2.3178 L-Aspartic acid 2.6496 2.5721 2.6268 2.6546 2.7316 2.5087 2.4265 2.5910 2.8234 2.6434 2.5654 2.6883 2.6463 2.6172 2.3593 2.5406 2.6857 2.4445 2.4494 2.6634 2.4935 2.7240 2.6884 2.6285 2.4496 2.6613 2.5910 2.6795 2.5912 2.5307 2.5729 2.6265 2.6423 2.7417 2.6717 2.5586 2.5687 2.6373 2.7584 2.6146 2.4106 2.6087 2.3474 2.6697 2.4276 2.6764 2.6456 2.8668 2.7675 2.6512 2.7168 2.6967 2.5844 2.6524 2.5736 2.7646 2.5609 L-Carnitine 4.0267 4.0514 4.2345 3.9334 4.0062 4.0894 4.2829 4.1227 4.0787 4.1590 4.3026 4.1496 4.1243 3.9398 3.9656 3.9148 4.1595 4.0571 3.9405 4.0117 4.0252 4.1822 4.1291 4.3308 3.8665 3.8271 3.9964 4.0666 4.1832 4.1131 4.3583 3.9243 4.0536 4.2587 4.0540 4.0905 4.0457 4.3609 4.1214 4.3202 4.2115 4.3192 3.9648 4.0720 3.7904 4.2896 4.1308 3.9805 3.9742 4.2184 4.1824 4.0710 4.1298 4.2398 4.1575 4.0587 4.0692 LCP 18:1 -1.3309 -0.9615 -1.0033 -1.1582 -1.2192 -0.8638 -0.8606 -1.4788 -1.2191 -0.5517 -1.1152 -1.0812 -1.1539 -1.1912 -1.1945 -0.8141 -0.7113 -1.1605 -1.4454 -1.1909 -1.0569 -1.1829 -1.2095 -1.1499 -1.5563 -1.0172 -0.9676 -1.1958 -1.5168 -1.3468 -1.0553 -1.2464 -1.1760 -1.3375 -1.2758 -1.4670 -1.1617 -1.3324 -0.8640 -0.8482 -1.3236 -1.0324 -1.0110 -1.0340 -0.9344 -1.5755 -1.2063 -1.1858 -1.6010 -1.5628 -0.9175 -1.4680 -1.1904 -1.9784 -1.1517 LCP 18:2 0.9015 1.0280 0.8883 0.9702 0.8008 1.1009 0.7791 0.6860 1.0539 1.0977 0.9871 0.9496 0.9363 0.8032 0.8629 1.0295 1.1622 0.6299 0.6394 0.8597 0.9541 0.9171 0.5739 0.8378 0.8244 0.8358 0.9639 0.5469 0.8164 0.8073 0.8380 0.7271 0.9725 0.8925 0.7239 0.6383 0.8640 0.6462 0.9651 0.8703 0.5840 0.9028 0.7944 0.7601 0.8552 0.7234 0.7907 0.5588 0.6407 0.8649 0.9368 0.6347 0.6578 0.8060 0.7794 L-Cystine 0.3845 0.2006 0.0880 0.8602 -0.2430 0.2963 0.9044 0.4479 0.5454 0.8272 0.5061 0.7150 0.4045 0.6046 0.4560 0.8536 0.4790 0.2082 0.1838 0.6504 0.2825 0.4019 0.7193 0.4675 0.8525 1.0024 0.2459 0.5330 0.4447 0.4660 1.0967 -0.2707 0.9450 0.6209 0.5665 -0.1448 0.4056 -0.1051 0.3692 0.3728 0.0706 0.5418 0.3359 0.3274 0.3474 0.5426 0.5044 0.6680 -0.5400 0.1878 0.6401 0.2348 -0.6587 0.2514 0.2700 0.6424 0.2251 L-Glutamic acid 2.8342 3.0965 2.9926 2.7907 2.9478 2.8493 2.6369 3.1502 2.7795 3.2321 2.5202 2.9636 2.8184 3.1945 2.8780 3.1608 3.1096 3.0184 2.9705 3.2015 2.9265 3.1980 3.1877 3.1169 2.8272 3.2439 3.2003 2.9182 3.2458 3.2338 3.1741 3.2494 2.9321 3.3725 3.2126 2.9049 3.1427 3.0539 3.1654 2.7813 2.9190 3.0140 2.8586 3.1578 3.0626 3.1263 3.2156 3.1233 3.1174 3.0386 2.7623 3.3527 3.0187 2.9579 3.0098 2.9034 3.0259 L-Glutamine 2.5426 2.5615 2.6530 2.6128 2.7487 2.7281 2.7371 2.6878 2.6681 2.5700 2.4979 2.8235 2.6484 2.7031 2.6115 2.9695 2.6623 2.8064 2.8625 2.9615 2.7861 2.8529 2.7192 2.9991 2.9447 2.7054 2.8878 2.8356 2.8689 2.7927 2.7224 2.7564 2.8512 2.1334 2.7377 2.8019 2.7699 2.8196 2.9803 2.7789 2.7606 2.7002 2.7893 2.7401 2.8874 2.7574 2.8778 2.8491 2.7410 2.8427 2.7460 2.8130 2.8262 2.7533 2.8052 2.7320 2.7824 L-Histidine 2.7969 2.5691 2.5828 2.6960 2.5325 2.5984 2.9641 2.2750 1.1440 2.5454 2.3700 2.1862 2.4815 2.2756 2.4968 2.6943 3.1091 2.5415 2.7693 2.6228 2.9008 2.7392 3.1781 2.7813 2.9290 2.4216 2.2684 2.8656 0.1395 3.7481 2.8873 2.0733 3.3718 2.5167 2.4435 2.6706 2.2709 2.3834 2.1618 2.0779 2.7538 2.3926 1.9011 2.7463 2.9815 2.8704 2.8846 2.8073 3.1250 2.9508 2.9402 2.6431 3.0436 2.4360 3.0959 2.0848 2.4000 L-Isoleucine 3.1953 3.1511 3.1237 3.2329 3.2869 3.0993 3.1916 3.1922 3.2768 3.3065 3.1038 3.2251 3.1525 3.2665 3.1636 3.3128 3.1449 3.2583 3.2874 3.4198 3.3287 3.4326 3.4884 3.4253 3.2377 3.4511 3.3754 3.3090 3.4177 3.3032 3.2995 3.2988 3.4721 3.1041 3.2774 3.1213 3.3618 3.4293 3.4920 3.3912 3.3060 3.3886 3.1501 3.1525 3.3456 3.2632 3.2294 3.6028 3.4011 3.2722 3.4164 3.4183 3.3545 3.2441 3.2533 3.3050 3.2733 L-Lysine 3.3265 3.3222 3.3494 2.9582 3.2203 3.0493 3.1866 3.3100 3.3513 3.5245 0.1906 3.2789 3.2875 3.5221 2.9988 3.6333 3.1912 3.3584 3.3290 3.8517 3.5635 3.7335 3.8433 3.5098 3.5591 3.4490 3.2324 3.3206 3.4163 3.3976 3.1389 3.2444 3.5234 3.3327 3.4642 2.9822 3.3125 3.5684 3.7670 3.4048 3.3384 3.3642 3.4511 2.9796 3.5587 3.8092 3.3334 3.6311 3.5803 3.5255 3.5557 3.3396 3.2385 3.3005 3.2648 3.5016 3.5898 LPA 18:4 -3.9589 -3.9960 -3.9764 -3.7539 -3.9281 -1.9894 -4.0342 -3.4170 -3.4702 -2.4817 -2.3034 -3.0243 -1.3330 -2.0068 -2.9370 -4.1354 -1.5164 -1.9679 -1.0604 -1.5186 -2.6024 -3.7053 -2.0535 -1.5654 -2.3669 -2.6684 -2.2093 -1.9466 -2.5351 -1.8881 -1.7503 -3.6281 -3.6824 -3.8464 -2.0348 -2.6030 -2.3616 -1.9839 -2.4198 -2.6613 -2.1102 -2.1380 -3.9029 -2.6747 -2.9016 -2.5365 -2.2583 -2.2749 -2.0026 -2.8665 -3.3822 -2.5295 -2.3686 -1.9408 -2.2352 LPC 14:0 -1.7650 -1.4128 -1.6704 -0.7943 -1.2117 -0.9787 -1.7841 -1.7527 -1.4447 -1.0632 -1.4624 -1.5600 -0.9343 -2.0154 -1.5432 -1.4513 -0.7413 -1.6360 -1.6899 -1.6150 -1.7778 -1.3910 -1.5514 -1.6527 -1.4501 -1.8464 -1.8954 -1.7378 -2.3684 -1.1775 -1.7119 -1.5004 -1.0393 -1.4805 -1.7150 -1.8114 -1.7827 -2.0750 -1.0411 -1.2448 -1.2601 -1.5822 -1.2805 -1.2871 -1.5762 -1.1712 -1.9358 -1.5955 -1.8761 -1.8558 -1.5825 -1.7525 -1.8595 -1.4058 -1.7453 LPC 16:0 0.5094 0.7076 0.6874 0.8210 0.7427 0.6822 0.5784 0.6778 0.6492 0.7323 0.7559 0.5942 0.7024 0.6998 0.6245 0.5910 0.7496 0.3851 0.4863 0.4492 0.4691 0.4309 0.2725 0.5217 0.4375 0.3785 0.4621 0.1644 0.5118 0.3518 0.4920 0.4693 0.6971 0.3427 0.4915 0.2562 0.5154 0.4295 0.6819 0.3068 0.3421 0.4764 0.5079 0.4132 0.4554 0.4609 0.3720 0.5504 0.2757 0.3618 0.4138 0.1985 0.3025 0.6118 0.3574 LPC 16:1 0.0350 0.2112 0.0558 0.1098 0.1598 0.0320 -0.0939 -0.2728 0.2706 0.2299 0.3022 0.1362 0.0978 -0.1703 -0.0446 0.0444 0.1710 -0.2573 -0.2812 -0.2023 -0.0246 -0.0690 -0.3194 -0.0397 -0.0353 -0.1519 -0.0371 -0.3164 -0.1659 -0.2080 -0.0181 -0.2049 0.0314 -0.1647 -0.1464 -0.3061 -0.1191 -0.1410 0.2777 -0.1279 -0.4413 -0.1859 -0.0992 -0.0835 0.0984 -0.4651 -0.1918 -0.2147 -0.1731 -0.0390 -0.1815 -0.2402 -0.0671 -0.0570 -0.2121 LPC 18:0 -0.9174 -0.7423 -0.2945 -0.2742 -1.9800 -0.3250 -0.4071 -0.9074 -0.6799 -0.5853 -0.3775 -0.8203 -0.6241 -1.1697 -1.0652 -0.5520 -0.5011 -0.8493 -1.1303 -0.8686 -0.8747 -0.6153 -0.5815 -0.7090 -1.1652 -1.0041 -0.4250 -0.9798 -0.5945 -1.0959 -0.4485 -0.9287 -0.5132 -0.6122 -0.6703 -0.6616 -0.6189 -0.6453 -0.2711 -0.6342 -0.7322 -1.2991 -0.4918 -0.6676 -0.6131 -1.8263 -1.3979 -0.5192 -0.3070 -0.6911 -0.6126 -1.2415 -0.4754 -0.6817 -0.8589 LPC 18:3 -0.2598 -0.1818 -0.3375 0.1706 0.1224 -0.0057 -1.0600 -0.5139 0.0666 -0.2112 -0.4295 -0.1970 -0.4992 -0.5689 -0.2918 -0.3155 0.0460 -0.4018 -0.3185 -0.1148 0.1377 -0.0915 1.0340 -0.1282 -0.1518 0.0654 0.4251 -0.6374 -0.2350 -1.1926 0.9607 0.7625 0.0301 -0.1283 -0.2569 -0.3143 0.1252 -0.1942 0.9546 0.2837 -0.5737 -0.3083 -0.1947 -0.0797 -0.1706 -0.2988 -0.0454 -0.2270 -0.0074 -0.0891 -0.2950 -0.4428 -0.2538 -0.1421 -0.1364 LPC 20:1 -0.8994 -0.5580 -0.8927 -0.8498 -0.9260 -0.6799 -1.1120 -0.9821 -0.5941 -0.9367 -0.7660 -0.7388 -1.0820 -1.1492 -0.9781 -0.8619 -1.0157 -1.3571 -1.3895 -1.3128 -1.1163 -1.1890 -1.4382 -1.1617 -1.0337 -1.3106 -1.0723 -1.3678 -1.2494 -1.3098 -1.2632 -1.3515 -1.1983 -1.0704 -1.0129 -1.4664 -1.0928 -1.1327 -0.9838 -1.3335 -1.6523 -1.2977 -1.1728 -1.1945 -1.0057 -1.4094 -1.1121 -1.2169 -1.4311 -0.9499 -1.2939 -1.0875 -1.3665 -1.2939 -1.2473 LPC 20:3 -0.2139 -1.5026 -0.7043 0.0768 -0.0524 -0.5304 -0.2102 -0.6626 -0.1679 0.2954 0.0765 -0.0346 0.0898 -0.5415 -0.3563 -0.4798 -0.0635 0.1279 -0.9442 -0.3197 -0.5084 -0.3274 -0.8700 -0.9917 -0.4242 0.0933 -0.5683 -0.4532 -0.6917 -0.5614 -0.4748 -0.5656 0.0247 -0.1135 -0.6785 -0.0543 -0.3054 0.0456 0.2555 -0.5285 -0.1282 -0.6473 -0.1030 -0.4261 -0.6574 -0.3538 -0.7478 -0.6709 -0.5511 -0.6877 -0.6599 -0.7684 -0.1966 -0.0872 0.0129 LPC 20:4 -0.5435 -0.3637 -0.5156 -0.3407 -0.4229 -0.6254 -0.6512 -0.9408 -0.2910 -0.5145 -0.2758 -0.7006 -0.4108 -0.9301 -0.6379 -0.7885 -0.2103 -0.6829 -0.7734 -0.7455 -0.7920 -0.7699 -0.5004 -0.5978 -0.6392 -0.5452 -0.8698 -0.4403 -0.7656 -0.5343 -1.2096 -0.5584 -0.4991 -0.6763 -0.7063 -0.3981 -0.8013 -0.6434 -0.3371 -0.7047 -0.4987 -1.1383 -0.5909 -0.2420 -0.5515 -0.7675 -0.8804 -0.4671 -0.5265 -0.4615 -0.5759 -1.1038 -0.6343 -0.5825 -0.8151 LPC 22:4 -1.1408 -1.1031 -1.2389 -1.0661 -1.3127 -1.4114 -1.2445 -1.4350 -1.2408 -1.2060 -0.9038 -1.4203 -1.1243 -1.3049 -1.0483 -1.4530 -1.1791 -1.3018 -1.7234 -1.4629 -1.4746 -1.3344 -1.1324 -1.1623 -1.3719 -1.3905 -1.3077 -1.1098 -1.5709 -1.3706 -1.3210 -1.2700 -1.3212 -1.5808 -1.2860 -1.4733 -1.4228 -1.4191 -1.2355 -1.5050 -1.2698 -2.4529 -1.2624 -1.1061 -1.2013 -1.2089 -1.3823 -1.3283 -1.3749 -1.1283 -1.1293 -1.2287 -1.3321 -1.4568 -1.2911 LPC 22:6 0.3503 0.6333 0.3378 0.3871 0.4590 0.4718 0.3823 0.2364 0.3698 0.5705 0.6840 0.4343 0.7652 0.6309 0.5513 0.3875 0.5441 0.3824 0.0396 0.2508 0.1920 0.3955 0.5910 0.4675 0.3052 0.4219 0.3438 0.4697 0.3088 0.6065 0.2908 0.3358 0.4687 0.2719 0.3306 0.3114 0.2322 0.0547 0.4362 0.4782 0.4782 -0.2431 0.4118 0.5046 0.3715 0.3162 0.5158 -0.5289 0.4703 0.3675 0.5139 0.4297 0.2129 0.3597 0.4825 LPC O-16:0 -0.2832 -0.1825 -0.2797 -0.0428 -0.2901 0.1826 0.1279 -0.1488 -0.1328 0.1629 -0.1764 -0.3614 -0.0323 0.0193 0.0938 -0.2199 0.1682 -0.3173 -0.1691 -0.1524 -0.0310 0.1093 -0.2591 -0.0770 -0.3175 -0.2671 -0.4073 -0.4446 -0.2507 -0.3478 -0.2652 -0.2031 -0.1933 -0.4719 -0.2571 -0.4757 0.0805 -0.4820 -0.3105 -0.2727 -0.2445 -0.2987 -0.2539 -0.2052 -0.2453 -0.0705 -0.1001 -0.2968 -0.1935 -0.1951 -0.1726 -0.5648 -0.2416 -0.2265 -0.3368 LPC O-16:1/ LPC P-16:0 -0.3999 -0.5851 -0.4053 -0.2444 -0.3096 -0.1186 -0.2880 -0.3819 -0.2293 -0.1342 -0.0906 -0.2910 -0.2259 -0.3254 -0.2599 -0.4334 -0.2863 -0.7935 -0.3035 -0.3416 -0.3571 -0.3726 -0.5423 -0.6124 -0.7516 -0.5441 -0.5120 -0.7933 -0.5537 -0.5802 -0.4042 -0.4417 -0.4322 -0.6362 -0.4269 -0.5774 -0.2563 -0.3079 -0.3838 -0.6535 -0.6411 -0.4853 -0.5968 -0.4992 -0.4985 -0.6044 -0.3407 -0.3876 -0.3995 -0.7087 -0.5247 -1.0219 -0.4191 -0.3350 -0.7388 LPC O-18:0 -3.0391 -1.9621 -2.1307 -1.8922 -2.5440 -1.4054 -1.0523 -1.7414 -1.9802 -1.6989 -1.4804 -2.0173 -2.0186 -2.1491 -1.2461 -2.1328 -1.1593 -1.9241 -1.5638 -1.6659 -1.4974 -1.5526 -1.3946 -1.9427 -1.8559 -1.4271 -2.3496 -2.0499 -1.3669 -2.6266 -1.8884 -1.6893 -1.9360 -2.2734 -2.1039 -1.8544 -1.0060 -3.1517 -2.3655 -1.6403 -1.8505 -1.6608 -1.8652 -1.9272 -1.8160 -1.6730 -1.6649 -1.9486 -1.9274 -1.4635 -2.2907 -3.2719 -1.9140 -1.3305 -1.8010 LPC O-18:1/ LPC P-18:0 -1.7051 -1.3083 -1.2407 -0.7605 -1.2246 -0.6019 -0.6988 -1.1856 -1.2624 -1.1139 -1.3853 -1.4781 -1.3584 -0.9725 -0.9236 -1.2455 -0.6541 -1.6267 -1.3279 -1.3526 -1.1149 -1.0856 -1.2750 -1.2861 -1.4322 -0.9509 -1.3793 -1.6478 -1.3526 -2.7926 -1.4301 -1.2632 -1.5864 -2.0184 -1.4347 -1.7084 -0.7049 -1.9944 -1.0904 -1.1294 -1.2859 -1.5563 -1.3117 -1.5501 -1.2800 -1.0518 -1.3191 -1.1798 -1.4554 -1.7204 -1.6598 -1.6099 -1.7405 -1.9550 -1.3260 LPC O-18:2/ LPC P-18:1 -1.3978 -1.5421 -1.5067 -1.2659 -1.0253 -1.2150 -1.2746 -1.4196 -1.2745 -1.1292 -1.0978 -1.4132 -1.2502 -1.2060 -1.3115 -1.2585 -1.2236 -1.8242 -1.3947 -1.4000 -1.4787 -1.6470 -1.7993 -1.7857 -2.2974 -1.5459 -1.6163 -1.9138 -1.6709 -2.0403 -1.5491 -1.5626 -1.5074 -1.9523 -1.5383 -1.7185 -1.0501 -1.4204 -1.3635 -2.2443 -1.8127 -1.6278 -1.6386 -1.7669 -1.4765 -1.7734 -1.5408 -1.3688 -1.5784 -1.9743 -1.9009 -2.1751 -1.5004 -1.3854 -1.9021 LPC O-20:0 -3.6433 -4.1947 -3.9418 -3.1785 -4.5856 -3.5466 -4.1909 -3.7122 -4.2663 -3.7111 -3.6422 -3.6970 -3.7736 -3.8984 -3.9375 -4.1015 -3.6439 -4.4995 -3.2734 -3.1033 -3.6533 -3.4903 -3.5759 -3.4917 -3.6321 -3.6824 -3.7734 -3.7492 -3.5959 -3.1324 -3.3042 -4.2265 -3.0183 -3.5217 -3.4727 -3.0091 -4.1175 -3.5852 -3.9225 -3.6240 -2.5900 -3.2665 -4.2737 -3.5377 -4.1817 -2.6607 -2.6766 -3.4463 -4.3701 -3.1014 -2.6550 -4.1601 -3.3302 -4.1172 -3.3517 LPC O-20:1/ LPC P-20:0 -3.3785 -3.5755 -2.7312 -2.5861 -3.0456 -2.4265 -2.5495 -2.3193 -2.6184 -2.9078 -3.0626 -2.8410 -2.5776 -2.4733 -2.5143 -2.4398 -1.9659 -2.9693 -2.7396 -2.6725 -1.9158 -3.0735 -3.0803 -3.1042 -3.2523 -2.4120 -3.4418 -3.4837 -2.9726 -2.9484 -2.6584 -2.9090 -2.8213 -3.3564 -3.1392 -2.6106 -2.4375 -2.9754 -2.1726 -2.8090 -2.3494 -2.8637 -2.6479 -3.2446 -3.0381 -3.0253 -3.1406 -3.1770 -2.8830 -3.3105 -3.0423 -3.4363 -3.3852 -2.3350 -2.7316 LPC O-22:0 -3.3246 -3.8380 -2.7164 -3.8939 -3.5709 -3.4260 -3.3594 -3.1131 -3.6116 -3.0419 -3.2419 -3.2527 -3.4926 -3.4206 -3.2202 -3.9921 -3.0368 -2.6080 -3.2077 -3.4899 -3.4287 -3.2625 -3.2216 -3.1206 -3.1317 -3.2075 -3.0771 -3.0858 -3.5137 -2.8072 -2.7864 -3.2253 -3.4612 -3.0245 -3.0826 -2.7552 -3.4363 -3.1204 -3.2345 -3.7981 -3.5633 -2.7656 -3.6292 -3.1898 -3.3090 -3.3346 -3.0262 -3.0358 -2.8525 -3.1911 -3.1945 -3.0652 -3.6610 -3.4120 -3.3925 LPC O-22:1/ LPC P-22:0 -3.2002 -2.6872 -3.5080 -3.2322 -2.8888 -3.6325 -3.5489 -2.3401 -2.6215 -3.0408 -3.0344 -3.5619 -2.9224 -2.9168 -3.2147 -3.2801 -3.1655 -2.6696 -3.1592 -3.1203 -3.3870 -3.4521 -3.0323 -2.9947 -3.1145 -3.1770 -3.1701 -3.2537 -3.0233 -3.2614 -2.4673 -3.2705 -3.6196 -3.4128 -3.0297 -2.6452 -3.2775 -3.0026 -2.9743 -3.7911 -3.4658 -2.6511 -3.6973 -3.4397 -3.5178 -3.1979 -3.0536 -2.9221 -2.7093 -3.1851 -3.0990 -3.0653 -2.9005 -3.3361 -2.9638 LPC O-24:0 -3.2420 -2.6768 -3.6475 -3.8113 -3.4271 -3.2984 -3.2042 -4.2806 -3.0249 -2.9001 -2.3710 -2.8337 -3.7172 -3.3929 -3.2603 -2.9597 -2.9990 -3.0526 -3.2618 -3.5135 -3.3806 -2.9568 -3.1281 -3.0502 -3.1340 -3.0928 -3.0054 -2.9756 -2.7516 -3.6928 -2.6554 -3.3417 -3.5533 -3.1326 -3.0816 -2.5777 -3.4108 -3.1179 -3.1310 -2.8947 -3.6343 -2.7142 -3.6932 -3.3116 -3.2326 -3.3615 -3.0869 -3.6958 -2.7368 -3.1597 -3.1769 -2.7709 -3.7155 -3.3960 -3.4471 LPC O-24:1/ LPC P-24:0 -2.6206 -1.6575 -1.7487 -2.0642 -2.0402 -2.0781 -2.1822 -1.8028 -1.9159 -2.1187 -2.1758 -2.0704 -2.3794 -2.1530 -1.7225 -2.0854 -1.8002 -1.7526 -2.3992 -2.2151 -1.6468 -2.3509 -2.1604 -2.4141 -1.6981 -2.6588 -2.4641 -2.2378 -2.3291 -1.9219 -2.3235 -2.3636 -2.1684 -2.4105 -2.0391 -1.9084 -1.5379 -3.2422 -3.1137 -1.8662 -2.5278 -2.9053 -1.9160 -2.5685 -2.2837 -2.0062 -2.4166 -2.1041 -1.6184 -2.4618 -1.9844 -1.9973 -2.1776 -2.1280 -2.3619 LPE 14:0 -2.9490 -3.2555 -2.6793 -3.7442 -3.3408 -2.9445 -3.4073 -3.7685 -3.6309 -3.6095 -2.8060 -3.5831 -2.3120 -3.6326 -3.4499 -3.5207 -2.4174 -2.9020 -3.1958 -3.0456 -2.7677 -3.9203 -4.6810 -2.9315 -3.2446 -2.6957 -3.5123 -3.3636 -3.0877 -2.9113 -3.6488 -2.7685 -4.1086 -4.6513 -2.3823 -4.4977 -3.3898 -3.6505 -3.2945 -2.9755 -3.7526 -3.5600 -3.9378 -2.5862 -2.8097 -3.3390 -3.0944 -3.4849 -3.4891 -3.1078 -2.5499 -3.5511 -3.1106 -3.6770 -2.7276 LPE 16:0 0.1519 -0.8701 0.3981 0.6722 0.5557 0.5330 0.1211 0.3299 0.3179 0.6332 0.6061 0.4674 0.3603 0.3375 0.5050 0.4163 0.4486 0.6908 0.3279 0.7060 0.3821 -0.1076 -0.4943 0.8107 0.4919 0.6812 0.3882 -0.0667 0.2805 0.1334 0.2353 0.0806 0.2912 0.5659 0.6344 0.3625 0.5129 0.4502 0.4923 0.3725 0.1711 0.6590 0.4185 0.1798 0.2270 0.4928 0.2011 -0.0987 -0.0259 0.1612 0.2880 0.2443 0.1908 0.2204 0.6470 LPE 16:1 -1.2834 -2.5748 -2.0618 -2.3024 -1.9685 -1.9481 -2.3004 -1.8323 -1.3753 -1.5595 -1.3118 -1.7447 -1.8142 -1.7392 -1.8819 -1.9873 -1.5795 -1.2511 -1.5536 -2.0942 -1.7171 -1.4148 -2.3122 -1.1974 -1.7869 -1.3062 -1.3588 -1.1506 -1.3518 -1.7818 -1.0907 -2.0028 -1.8756 -1.7478 -1.5612 -1.5205 -1.4725 -1.7289 -1.1321 -1.4965 -1.8767 -0.7837 -1.4666 -1.6452 -1.6470 -1.4156 -2.0718 -1.5741 -1.6942 -1.9202 -1.6319 -1.7363 -1.4867 -1.6521 -1.2620 LPE 18:0 0.6681 0.7039 0.6364 0.7873 0.7893 0.7845 0.4778 0.5720 0.4807 0.6287 0.7140 0.5642 0.6787 0.8714 1.0890 0.7057 0.7215 0.3900 0.4394 0.5072 0.4991 0.4416 0.4371 0.7205 0.5672 0.5413 0.6461 0.1972 0.6894 0.4982 0.4868 0.5030 0.4233 0.4987 0.6966 0.3615 0.6514 0.4495 0.6550 0.4539 0.3822 0.8089 0.3701 0.4923 0.5231 0.6494 0.6651 0.5454 0.3981 -0.6268 0.5711 0.6602 0.2463 0.5745 0.5090 LPE 18:1 0.1727 0.2629 0.2099 0.0823 0.1443 0.3915 0.1347 -0.1152 0.2510 0.1008 0.2092 0.0079 0.0588 0.1752 0.1534 0.1498 0.0657 -0.0270 -0.0336 -0.0536 0.1454 0.0706 -0.2711 0.1712 0.1081 0.0337 0.0675 -0.2395 -0.0113 -0.1912 -0.0512 -0.0357 -0.1401 -0.0866 0.0350 -0.2223 0.1165 -0.1728 0.0353 0.0741 -0.4235 0.3669 0.1569 -0.0022 0.2062 -0.1203 0.0199 -0.0910 -0.1654 -0.0337 0.0984 0.0223 -0.2052 -0.2181 -0.0859 LPE 18:2 -1.5787 -1.6663 -1.3821 -1.8379 -2.0080 -1.5811 -1.9545 -1.8896 -1.7947 -1.9008 -1.7006 -1.8218 -1.5890 -1.9048 -1.6095 -1.7870 -1.5886 -1.5981 -2.0207 -2.2901 -1.8115 -1.5173 -1.4332 -1.5453 -1.6237 -1.6522 -1.5383 -1.6190 -1.6277 -1.5893 -1.7289 -1.6563 -1.4843 -1.8072 -1.6428 -1.8245 -1.7408 -2.0184 -1.6546 -1.6318 -1.8598 -1.8413 -1.6618 -1.5961 -1.4015 -2.1367 -2.1674 -1.7173 -1.5535 -1.6729 -1.6673 -1.6333 -1.5851 -1.8486 -1.6126 LPE 20:1 -0.5936 -0.3803 -0.5396 -0.6723 -0.7017 -0.3789 -0.7858 -0.8217 -0.4668 -0.7529 -0.5054 -0.6516 -0.7605 -0.7843 -0.5432 -0.5511 -0.8896 -0.9515 -0.9793 -0.9499 -0.8989 -0.8751 -1.0389 -0.8298 -0.7650 -0.9504 -0.9003 -1.0405 -0.9499 -0.7573 -1.0553 -0.9380 -1.0765 -0.6979 -0.7031 -1.0894 -0.9399 -0.9685 -0.8553 -0.9932 -1.1938 -0.7949 -0.9432 -0.8135 -0.7891 -1.0272 -0.6327 -0.9252 -1.0077 -0.8064 -0.8685 -0.7783 -1.1990 -0.9641 -1.0142 LPE 20:2 -2.0619 -2.3006 -1.6233 -2.5000 -2.0744 -2.0651 -2.0324 -1.8229 -2.0989 -1.8703 -2.2019 -2.4201 -2.3571 -2.1599 -2.8440 -1.8865 -2.4473 -1.8928 -2.2695 -2.0297 -2.1320 -4.1225 -1.9784 -1.8058 -2.2991 -2.0191 -2.2185 -2.6707 -2.3634 -2.2398 -2.2718 -2.2298 -2.1872 -2.2260 -1.8973 -2.1922 -1.7193 -2.4908 -2.4221 -2.0880 -2.3152 -1.8492 -2.0558 -2.2828 -1.8988 -3.7405 -2.3745 -2.2310 -2.4765 -2.2722 -1.9820 -2.5114 -3.1697 -2.4309 -2.0599 LPE 20:3 -0.1662 -0.1022 -0.1742 -0.1391 -0.1033 -0.1358 -0.3634 -0.4457 -0.2198 -0.2717 -0.1700 -0.2784 -0.1722 -0.0411 0.1178 -0.1917 -0.2564 -0.3411 -0.3311 -0.3293 -0.2396 -0.3049 -0.3675 -0.1146 -0.2110 -0.3193 -0.2188 -0.4599 -0.1424 -0.3867 -0.2993 -0.2538 -0.3283 -0.2947 -0.1225 -0.4089 -0.2772 -0.2405 -0.1840 -0.2816 -0.4701 -0.3339 -0.3502 -0.2917 -0.2583 -0.2362 -0.1775 -0.4242 -0.3962 -0.2445 -0.2780 -0.2298 -0.4966 -0.3701 -0.3353 LPE 20:4 -0.4175 -0.9929 -0.7857 -0.7430 -0.8533 -0.9997 -0.8967 -0.8038 -0.7076 -0.8473 -1.0778 -0.7163 -1.0711 -1.1216 -0.7858 -1.0328 -0.6485 -0.4267 -1.3285 -1.3362 -1.8058 -1.1018 -1.8344 -0.6438 -0.6814 -0.7108 -0.8477 -0.6112 -1.0905 -0.9903 -1.2435 -0.9705 -0.9201 -0.5954 -1.4633 -0.2497 -0.7716 -0.6688 -1.3247 -1.3281 -0.8778 -1.1331 -0.7019 -0.8458 -1.0401 -0.4205 -1.1467 -1.4639 -1.2187 -0.9536 -0.9684 -0.7018 -0.7740 -0.7863 -0.6652 LPE 22:4 -0.9454 -1.1108 -1.1267 -1.2879 -1.4898 -1.1452 -1.2782 -1.4005 -1.2008 -1.5434 -1.1187 -1.5013 -1.3452 -1.1293 -1.0840 -1.2943 -1.2135 -1.1688 -1.5249 -1.3900 -1.2990 -1.2145 -1.1316 -1.2379 -1.3941 -1.3514 -1.1058 -0.9810 -1.3627 -1.2171 -1.6242 -1.1477 -1.2817 -1.4714 -1.2158 -1.2802 -1.4003 -1.4614 -1.3860 -1.4835 -1.4244 -1.6373 -1.3544 -1.2349 -0.9892 -1.2788 -1.1393 -1.2523 -1.4056 -1.1185 -1.0474 -1.1045 -1.2210 -1.4846 -1.1476 LPE 22:6 0.5145 0.5305 0.3922 0.3421 0.2218 0.2287 0.1149 0.0840 0.3186 0.2032 0.4433 0.3177 0.4515 0.5632 0.5161 0.0709 0.0734 0.5611 -0.8981 0.3872 0.3885 0.4859 0.5112 0.5750 0.4725 0.3477 0.4072 0.5227 0.3982 0.5441 0.1505 0.3829 0.3619 0.2705 0.3654 0.4691 0.0718 0.1190 0.1228 0.4701 0.3961 -0.3501 0.3515 0.4434 0.4637 0.4596 0.4360 0.3025 0.4073 0.3083 0.4354 0.7262 0.1894 0.2212 0.5657 LPE 24:4 -1.7875 -1.1962 -1.2228 -1.7601 -1.6822 -1.6080 -1.6084 -2.7590 -2.1010 -2.2940 -1.5819 -1.8216 -1.6055 -1.3058 -1.3948 -1.8343 -1.9513 -1.6310 -2.0733 -3.2509 -1.5919 -1.0442 -1.0892 -2.7795 -1.9412 -1.6767 -1.6919 -2.0771 -1.8216 -1.9309 -2.0183 -1.5989 -1.9102 -1.8071 -1.4539 -1.6451 -2.3766 -1.1727 -2.2288 -2.6294 -1.6890 -1.7091 -2.1800 -1.8171 -1.7772 -2.4747 -1.7158 -1.8012 -1.6886 -1.6117 -0.9797 -1.3749 -1.5789 -2.1495 -1.4940 LPE 24:5 -2.4098 -2.5340 -2.0741 -3.7621 -3.2702 -1.3025 -1.7721 -2.2073 -2.0830 -3.0266 -2.6031 -2.5159 -2.7926 -1.8082 -1.9899 -1.9964 -3.0085 -1.9929 -2.0712 -2.0710 -2.3473 -1.9536 -2.3079 -1.7984 -2.0567 -2.1795 -1.7668 -2.0855 -2.2350 -2.7320 -1.8108 -3.0964 -2.5723 -2.5150 -1.9860 -1.8082 -1.2238 -2.2046 -2.8817 -2.4903 -1.9031 -1.9000 -2.4276 -2.0396 -3.0272 -3.2486 -2.3231 -1.6852 -2.4263 -2.1664 -1.2780 -1.5439 -3.2307 -2.6471 -2.2154 LPE 26:4 -1.5025 -1.7027 -1.5361 -1.4511 -1.4643 -1.4393 -1.3915 -1.2356 -1.9365 -1.6762 -1.3428 -2.0927 -1.4208 -1.1254 -0.9674 -1.7004 -1.7635 -1.6920 -1.4821 -1.2828 -1.5759 -1.4346 -1.7132 -1.3223 -1.8013 -1.5139 -1.4616 -1.9989 -1.3412 -1.6977 -1.5050 -1.8439 -1.4518 -1.7246 -1.2504 -1.7927 -1.2242 -1.1859 -2.1634 -1.4861 -1.2193 -1.5031 -2.2011 -1.6645 -1.7867 -1.4570 -1.3536 -1.3222 -1.7321 -1.8357 -1.2865 -1.3374 -1.6974 -1.8104 -1.3299 LPE O-16:0 -0.2360 -0.4523 -0.2946 0.0815 -0.2165 -0.1325 -0.5042 -0.0543 -0.2858 -0.3385 -0.5081 -0.4999 -0.1957 0.0397 -0.2477 -0.0812 -0.2168 -0.4659 -0.2704 -0.2203 -0.1125 -0.2042 -0.5589 -0.2113 -0.3706 -0.1757 -0.4283 -0.7249 -0.0931 -0.6487 -0.1759 -0.3675 -0.1620 -0.4691 -0.2768 -0.4853 0.0135 -0.5401 -0.4323 -0.3459 -0.3361 -0.0982 -0.4557 -0.5737 -0.4486 -0.0848 -0.2528 -0.5249 -0.4495 -0.2457 -0.1054 -0.3345 -0.4014 -0.5120 -0.3365 LPE O-18:1/ LPE P-18:0 -2.0583 -3.6497 -1.7307 -2.1263 -2.0525 -1.9737 -1.9595 -3.0101 -2.3837 -2.0705 -1.8767 -2.3481 -1.2682 -1.4727 -1.6046 -1.4943 -3.4047 -1.6512 -2.8981 -1.8219 -2.1134 -2.4237 -1.7706 -1.4220 -3.1417 -0.6967 -2.5456 -1.6801 -1.8181 -1.8335 -1.7508 -1.8307 -3.0440 -1.5303 -0.6230 -1.8809 -1.3666 -1.7440 -2.0318 -1.7150 -1.2216 -0.7252 -0.9809 -1.0791 -1.8929 -1.9377 -2.7506 -1.3416 -3.1474 -3.1934 -1.6130 -1.4732 -3.0997 -1.8511 -1.3351 LPE O-18:2/ LPE P-18:1 -1.8554 -1.5507 -2.1777 -3.5895 -2.0832 -1.7361 -2.2758 -1.6488 -1.4347 -1.8391 -2.9610 -1.7396 -2.0376 -1.5087 -1.8651 -1.9176 -1.3753 -2.1137 -2.0882 -2.0648 -1.9932 -1.4073 -1.7327 -2.1673 -2.2310 -1.2277 -1.5901 -1.7442 -1.6489 -1.5959 -1.4942 -2.0460 -2.3211 -2.1173 -1.7390 -2.6713 -1.4568 -1.2976 -1.9606 -2.5146 -2.4743 -1.7542 -2.1472 -1.5129 -2.1538 -1.8368 -2.4549 -1.9420 -2.1217 -1.9159 -1.8234 -1.7365 -1.6926 -1.9254 -2.2896 LPE O-20:2/ LPE P-20:1 -2.0883 -2.2157 -2.2369 -2.2862 -2.4563 -2.0271 -2.4143 -2.1770 -2.4234 -1.9145 -1.7072 -2.1077 -2.5909 -2.4695 -2.5206 -2.1226 -2.4655 -3.0913 -2.3577 -2.6112 -2.7112 -2.6023 -3.8172 -2.8663 -3.1537 -3.0602 -2.6642 -3.1073 -2.2757 -2.3579 -2.8213 -2.5971 -3.2249 -2.9781 -2.1617 -3.1515 -2.5256 -2.5768 -2.8905 -2.7974 -2.5243 -2.2780 -2.8793 -3.1523 -2.1909 -3.3411 -2.2705 -2.5547 -2.6729 -3.7868 -3.0318 -2.5224 -3.5013 -2.7919 -2.7931 LPG 16:0 -1.2091 -1.3712 -1.3873 -1.1674 -1.5052 -0.9170 -1.1603 -1.0841 -1.4742 -1.4446 -1.0193 -1.5831 -0.9981 -1.1004 -0.8189 -1.2706 -1.4579 -1.5271 -1.1596 -1.4226 -1.5447 -1.2084 -1.2601 -0.9219 -1.3032 -1.4006 -1.2399 -1.6110 -1.2450 -1.4075 -1.4610 -1.5604 -1.6367 -1.3306 -0.9923 -1.5482 -1.4400 -1.6552 -1.3288 -1.3851 -1.1649 -0.9838 -1.5081 -1.5523 -1.5126 -1.5306 -1.2262 -1.3653 -1.3420 -1.5553 -1.4603 -1.0771 -2.0256 -1.5070 -1.3082 LPG 18:1 -1.0252 -1.4834 -1.2618 -2.2601 -1.5309 -1.7137 -1.1701 -1.5048 -1.4988 -1.5872 -1.0788 -1.5249 -1.3787 -1.7231 -1.4666 -2.0263 -1.9788 -1.4771 -1.5876 -1.6193 -1.8747 -1.5059 -1.4056 -1.4172 -1.6357 -1.9860 -1.4645 -1.5183 -1.3012 -1.4554 -1.3887 -1.7467 -1.4230 -1.8864 -1.3207 -1.7769 -1.8461 -1.6559 -1.8309 -1.4751 -1.5414 -1.6161 -1.6259 -1.4549 -1.5838 -1.9071 -1.5889 -1.1669 -1.3358 -1.5617 -1.3021 -1.5259 -1.6225 -1.3009 -1.5668 L-Phenylalanine 2.8878 2.7434 2.8010 2.9372 2.9939 2.8438 2.7460 2.7752 2.9486 3.1701 2.7385 2.8413 2.8240 2.8291 2.7837 3.0515 2.7596 3.0403 2.9893 3.0556 3.0410 3.1627 3.2682 3.0210 3.0045 3.2074 3.0890 3.0250 3.0511 2.9303 2.9613 2.9493 3.1814 2.5180 2.8492 2.7799 2.9770 3.0252 3.1181 3.0014 2.9525 3.0502 2.8067 2.7469 3.0812 2.9671 2.9162 3.2865 3.0486 2.9324 3.1432 3.1132 2.9917 2.9662 2.8885 3.0325 3.0262 LPI 16:0 -2.2006 -1.8015 -1.8102 -1.0868 -2.5360 -1.8074 -1.5254 -1.7696 -1.6152 -1.4958 -2.1176 -2.0557 -1.8175 -2.1294 -1.7802 -2.0864 -1.8082 -1.6358 -1.5935 -1.7790 -1.6288 -1.6435 -2.0535 -1.8686 -1.5764 -1.9913 -1.2864 -1.7733 -2.2035 -1.0269 -2.5704 -1.6293 -1.5606 -1.6638 -1.7182 -1.6749 -1.4959 -1.9053 -1.6084 -1.7655 -1.6689 -1.9573 -1.8236 -1.5361 -1.3956 -1.7474 -1.8467 -1.5532 -1.6196 -2.0209 -1.7554 -1.9250 -1.5838 -1.7945 -1.7485 LPI 18:0 -1.5446 -1.1253 -1.1924 -1.2236 -1.4096 -1.2572 -1.2079 -1.2890 -1.3680 -1.2574 -1.2685 -1.4607 -1.2982 -1.3176 -1.1015 -1.5104 -1.3717 -1.3119 -1.3610 -1.4710 -1.1989 -1.4087 -1.4398 -1.4058 -1.2588 -1.5161 -1.3948 -1.4653 -1.5296 -1.1695 -1.4382 -1.3599 -1.3231 -1.3458 -1.3694 -1.4372 -1.3004 -1.4932 -1.2636 -1.2789 -1.3752 -1.5924 -1.3819 -1.1468 -1.4598 -1.3936 -1.3181 -1.2732 -1.4000 -1.4754 -1.3728 -1.5712 -1.4979 -1.2103 -1.4085 LPS 16:0 -2.6054 -2.3440 -2.2830 -1.6805 -2.5990 -1.9627 -2.5209 -2.4424 -2.6180 -2.1699 -2.2282 -2.4068 -2.3128 -2.3827 -2.6043 -1.9635 -2.2006 -2.4488 -2.3295 -2.1851 -2.2211 -2.5216 -2.7251 -2.7022 -2.0331 -2.4302 -2.1062 -2.4723 -3.8432 -2.1390 -1.9121 -2.7255 -2.2799 -2.3472 -2.4155 -2.4507 -2.7942 -3.1466 -2.2805 -2.3887 -2.5042 -1.8073 -3.4204 -2.8516 -1.7080 -2.7263 -2.6451 -3.1100 -2.6109 -2.6676 -1.9196 -2.3550 -2.8892 -2.4256 -2.2418 LPS 18:0 -2.2274 -1.9472 -2.1569 -2.2164 -1.9950 -1.9069 -2.1276 -2.1025 -2.8346 -1.7907 -2.2170 -2.1918 -2.5399 -1.7618 -1.8860 -1.9044 -1.9430 -1.9508 -1.7842 -1.7518 -1.3326 -1.7156 -2.1402 -2.1307 -1.4996 -1.8083 -2.7310 -2.0294 -1.7987 -1.7158 -1.1864 -1.8931 -1.7912 -2.0462 -1.6607 -1.8885 -1.6989 -1.6522 -2.2197 -1.5901 -1.5486 -1.3120 -1.7052 -1.8743 -1.6572 -1.4587 -1.6833 -2.0554 -2.1036 -1.5619 -1.7245 -1.9454 -2.1579 -2.1776 -1.6574 LPS 18:1 -1.5800 -1.3404 -1.4420 -1.7046 -2.3471 -1.2340 -1.5113 -1.6697 -1.2258 -1.6639 -1.1846 -1.5015 -1.3575 -1.9980 -1.6280 -1.9409 -1.5644 -1.9059 -1.6368 -1.8746 -2.0302 -1.4825 -1.3583 -2.2566 -1.1803 -1.8619 -1.4559 -1.6985 -1.5774 -1.4407 -1.5219 -1.9032 -1.8087 -1.5121 -1.6622 -1.8619 -2.4142 -1.6549 -1.7600 -1.4740 -2.1499 -1.9434 -1.7955 -1.5807 -1.6520 -1.2881 -1.4321 -2.0848 -2.9673 -1.0256 -1.3568 -1.2811 -0.9189 -1.8759 -1.5501 LPS 20:4 -1.6839 -1.4287 -1.2910 -1.6933 -2.2389 -1.5717 -1.7119 -1.8018 -1.6042 -1.7364 -1.5263 -1.6750 -1.5451 -1.6195 -1.9626 -2.0222 -1.6794 -1.4366 -1.7835 -1.6286 -2.2501 -1.9342 -1.3202 -2.1835 -1.6253 -1.6348 -1.6590 -1.5709 -1.3693 -1.7488 -1.5255 -1.7745 -1.6724 -1.7692 -1.6903 -1.5747 -2.2864 -1.4783 -1.9748 -2.1945 -1.2133 -1.8128 -2.1223 -1.5379 -1.8244 -1.3249 -1.9824 -1.5463 -1.9529 -1.3070 -0.9966 -1.9283 -0.9045 -1.8564 -1.4613 LPS 22:6 -1.8823 -1.7317 -1.5709 -1.8764 -1.6662 -1.7000 -2.0209 -1.5214 -1.7815 -1.8969 -1.8570 -1.9192 -1.7786 -1.8664 -1.8601 -2.2245 -1.6637 -1.2786 -1.5405 -1.4877 -1.8512 -1.8875 -1.3889 -2.0105 -1.4312 -1.8160 -1.2565 -2.0906 -1.4618 -1.5257 -1.8920 -2.0587 -1.2263 -1.7446 -1.5325 -1.6465 -1.4627 -1.7958 -2.3996 -2.0337 -1.4791 -1.5544 -2.2311 -1.6320 -1.7682 -1.2707 -1.6462 -1.6463 -1.7039 -1.4143 -1.1830 -1.5870 -1.0758 -1.9117 -1.5966 L-Serine 2.6711 2.6091 2.6752 2.6697 2.6823 2.5021 2.4779 2.6441 2.7805 2.6908 2.4578 2.6403 2.6811 2.6184 2.6050 2.6460 2.6429 2.6956 2.6283 2.7153 2.6512 2.7617 2.7436 2.7721 2.6239 2.7570 2.5897 2.6152 2.7291 2.6710 2.7127 2.6995 2.6410 2.6293 2.6373 2.5986 2.6417 2.7094 2.8228 2.6427 2.5360 2.6561 2.5627 2.6882 2.7462 2.6481 2.7322 2.9367 2.6824 2.6391 2.7266 2.7558 2.7375 2.7658 2.5966 2.7428 2.7059 L-Threonine 2.3878 2.2956 2.3412 2.5035 2.4288 2.4098 2.4644 2.4455 2.6246 2.5688 2.3667 2.4867 2.4104 2.5467 2.2278 2.5381 2.3282 2.5612 2.4443 2.5895 2.4757 2.5930 2.5833 2.5293 2.5943 2.6241 2.6547 2.6202 2.5930 2.4245 2.4880 2.4602 2.5667 2.4662 2.4816 2.4070 2.4739 2.4733 2.6182 2.5020 2.4006 2.5117 2.3497 2.3954 2.4994 2.4355 2.4839 2.7087 2.4648 2.4257 2.5355 2.5107 2.3897 2.5036 2.3939 2.6119 2.5593 L-Tryptophan 2.2017 2.1485 2.1384 2.2823 2.0681 2.2213 2.3169 2.2618 2.4266 2.4899 1.9828 2.2160 2.1839 2.3286 2.1278 2.4485 2.0664 2.5107 2.3964 2.4585 2.4958 2.5241 2.5189 2.3610 2.3341 2.6303 2.4736 2.3947 2.4036 2.3006 2.4718 2.3484 2.4392 2.0815 2.2356 2.2074 2.3475 2.3241 2.4998 2.3525 2.2033 2.4807 2.2649 2.0505 2.5754 2.2101 2.2431 2.6265 2.2625 2.2313 2.5299 2.3976 2.1595 2.4469 2.3043 2.4792 2.3539 L-Tyrosine -0.4417 -0.4604 -0.2008 -0.6099 -0.2665 -0.7997 -0.7794 -0.2673 -0.1810 -1.6742 -0.0260 -0.5872 -0.0652 -1.8899 0.1160 -0.3278 -0.4686 -0.5507 -0.1533 -0.0633 -0.2027 -0.2784 -0.0861 -0.1772 -0.4057 -0.1776 -0.3198 -0.5748 -0.3641 0.0663 -0.6268 0.0236 0.6076 -0.7315 -0.1046 -0.5497 -0.1797 -0.0325 0.3832 -0.3220 -0.4977 -0.1430 0.4834 -1.3046 -0.3182 -1.3258 -0.2426 0.5678 0.2046 -0.1150 -0.0892 -0.0014 0.3083 -0.3830 -0.1581 -0.3249 -0.1783 L-Valine 4.1784 4.0909 4.0765 4.2026 3.8889 4.1759 4.5166 4.3517 4.1501 4.3580 4.1954 4.2022 4.0015 4.1521 4.1794 4.4313 4.0196 4.1592 4.2467 4.3080 4.3178 4.3293 4.1356 4.3507 4.3707 4.4830 4.0173 4.2448 4.6105 4.2302 4.3239 4.2113 4.4373 4.4145 3.9932 4.2581 4.3999 4.3442 4.4863 4.4547 4.1103 4.3720 4.2891 4.1504 3.8364 4.3225 4.2857 4.1251 4.2968 4.1193 4.3530 3.9087 4.1171 4.5061 4.0477 4.4226 4.4287 Malic acid 1.7360 2.1317 2.7861 2.1295 2.0118 2.1036 2.4006 2.2493 2.9286 1.9730 2.3204 2.4712 2.7688 2.1580 1.7732 2.0119 2.2052 2.0243 2.1578 2.1164 1.7192 2.0086 2.1765 2.4314 2.3751 2.1121 2.4896 2.4027 2.4866 2.0932 2.4595 2.2965 1.7305 2.7688 2.5193 2.4473 2.2634 1.9952 1.9560 2.5482 2.2044 2.0710 3.1505 2.3848 1.8904 2.0003 2.4486 1.7995 2.1598 2.2565 2.0008 2.2702 1.9809 2.0720 1.8946 2.3266 2.5176 Methionine -1.8752 -2.1109 -0.9163 -2.0375 -1.3485 -1.8999 -2.1022 -0.9938 -1.2634 -1.3032 -1.7447 -1.1963 -1.7927 -1.4059 -1.5814 -1.1718 -1.6636 -0.5673 -0.7756 -0.7439 0.3357 -0.1474 0.4024 -0.7642 0.0661 -0.4037 -0.1087 -0.5597 -0.2581 0.1078 0.0406 -0.0462 -0.6472 -0.3736 -0.1340 -0.9031 -0.6076 -0.1105 -0.5576 -0.6060 -0.5403 0.0872 -0.6628 -0.4632 -0.9673 -0.9895 -0.5289 0.0841 -0.2363 -0.8746 -0.0988 0.2487 -0.4800 -0.0734 -0.6630 -0.1140 -0.1762 Methionine sulfoxide 2.4255 2.4047 2.5410 2.4193 2.6193 2.8442 2.8036 2.6867 2.6701 3.2675 2.5017 2.6287 2.5378 3.0966 2.5832 3.0861 2.3867 3.1878 2.7382 2.6088 3.0577 3.3271 3.2927 2.9795 2.9862 3.2367 2.5726 2.7799 2.9027 2.6935 3.3310 2.6266 3.1778 2.6684 2.5239 2.5055 2.7080 3.1068 3.2061 2.9435 2.9203 3.2689 1.6972 2.2521 2.3864 2.6148 2.3266 3.3292 3.1031 2.7060 3.1473 2.7445 2.5528 2.9734 2.7126 3.0510 2.9202 Methylglutamic acid 0.7834 0.6147 0.4370 0.8144 0.8612 0.7144 0.6562 0.2581 0.4207 0.6580 0.8400 0.5076 1.0084 0.6434 0.9203 0.3398 1.4040 0.4493 0.7021 0.6261 0.8711 0.7674 0.6497 0.3395 0.6301 0.4007 0.5822 0.5313 0.6791 0.7394 0.1037 0.6507 0.6151 0.2909 1.0190 0.4895 1.0878 0.5074 0.7112 0.5587 1.0163 0.1520 0.9306 0.8341 0.5253 0.5607 0.7434 0.3365 0.8212 0.5824 0.4779 0.4813 0.9043 0.6781 0.6365 0.8055 0.2852 N1-Acetylspermine 0.0984 0.4948 0.4247 -0.1187 -0.0196 1.6122 0.9270 0.0478 0.3214 0.2479 0.5211 0.0743 0.2612 0.2569 -0.6133 -0.0572 0.7601 0.2060 0.7180 0.7396 -0.2545 -0.5456 0.8710 0.3552 0.5655 0.2514 0.5624 0.4263 -0.4036 -0.7185 0.5831 1.2021 0.5540 0.4022 0.6166 1.1829 0.5339 -0.3597 0.2547 0.3265 0.4929 0.0985 0.4213 0.7990 0.8684 0.9062 0.7545 -0.4609 -0.0675 0.2105 0.3848 1.1046 0.4731 0.5545 0.7215 0.7550 0.6952 N6-Acetyl-L-lysine 1.1350 1.0071 0.7842 1.1083 1.4001 1.2668 1.4310 1.0928 0.9912 1.7876 0.7963 1.2871 1.2552 1.9085 0.7656 1.7708 0.8836 1.8029 1.2212 1.7398 1.5700 1.5915 2.0932 1.5802 1.4665 2.3102 1.2549 1.3026 1.4449 1.5695 1.4890 0.9162 1.5871 0.8451 0.7934 0.9070 1.0173 1.2725 1.2116 1.4093 1.7369 1.6444 0.8126 0.7779 1.3047 1.1247 0.8966 2.0041 1.4002 1.0753 1.9777 1.3803 0.9849 1.4552 1.4269 1.3790 1.2858 N8-Acetylspermidine 0.0759 0.5022 1.3253 1.1556 0.9047 1.1692 1.2332 1.3172 0.7182 1.1134 1.8448 1.0868 0.9482 0.7421 0.8964 1.4106 2.0209 1.1097 1.4111 1.0755 1.1413 1.6640 1.1417 1.2537 1.2570 1.0464 1.4486 1.2844 1.5795 1.3910 1.5863 1.1689 1.2810 1.1436 1.4743 1.7507 2.7720 1.3684 1.2524 1.0480 1.1260 1.3509 0.4062 1.4657 1.8830 1.2503 1.7938 1.0088 1.2800 0.8808 0.8030 1.0494 1.1697 1.3181 0.8782 1.5099 1.3544 N-Acetylhistidine 0.7774 0.6915 0.8420 0.5620 1.1759 -0.0412 0.4341 0.5023 0.7529 0.4183 0.2130 0.3752 -0.0028 0.5111 0.0512 0.4843 0.3543 0.6233 0.3478 -0.0923 0.5260 0.3811 0.6456 0.3127 0.3031 0.5994 0.3277 0.1577 -0.8813 0.4930 -0.1131 0.7868 0.6081 0.2692 0.0308 0.4833 -0.2098 0.2886 0.0660 0.4741 -0.1750 0.6959 0.2641 0.2102 0.2479 0.3053 0.5668 0.7764 0.8713 0.6198 0.3805 0.7529 0.7127 0.0798 0.2993 0.3141 0.1170 N-Acetyl-L-aspartic acid 0.1985 0.7682 0.5652 0.3745 0.2691 -0.1291 0.5332 0.1578 -0.5375 -0.0505 -0.3731 0.1317 -0.1947 0.7918 0.1408 0.4236 -0.6257 0.1495 0.1266 -0.1220 0.6315 0.3491 0.5117 0.4790 0.1057 0.4531 -0.0577 0.6045 0.0981 0.7127 0.6559 -0.4513 0.9772 0.5457 0.5462 0.2839 0.0724 0.3267 -0.1484 -0.0430 1.0134 0.9289 -0.0509 0.6227 0.0702 0.3828 0.4025 0.4388 1.1765 1.0737 0.4629 -0.1007 -0.3862 0.5875 0.5464 0.4555 0.7085 N-Acetylleucine 1.1594 1.2690 1.1705 1.2353 1.1662 1.1116 1.1152 1.0704 1.2131 1.2531 1.1393 1.1173 1.0297 0.9677 1.0109 1.0113 1.1106 1.3709 1.2532 1.2303 1.2257 1.3956 1.4523 1.5042 1.4044 1.1706 1.2142 1.2341 1.0846 1.4378 1.1860 1.1177 1.4331 1.0864 1.1170 1.0521 1.1219 1.2483 1.1896 1.3870 1.3381 1.2361 1.5422 1.2938 1.0945 1.2131 1.3281 1.3784 1.1963 1.5042 1.3910 1.2680 1.1854 1.2727 1.3068 1.2032 1.3009 N-Acetyl-L-glutamic acid 0.4331 0.1939 0.4273 0.1682 -0.0582 -0.1157 -0.2860 0.4883 0.1057 -1.1599 -0.2015 0.4604 -0.0530 0.7885 0.1851 0.1649 0.0240 0.7848 0.2453 0.0932 0.0340 0.0243 -0.0457 0.1789 -0.1472 0.0969 0.4841 0.0579 0.1175 1.1084 0.0269 -0.0427 -0.2873 0.3097 0.1456 0.3779 -0.2055 -0.1168 -0.2264 -0.1797 -0.0807 0.5002 0.8199 0.2293 0.1931 0.1028 0.6545 0.2458 -0.1236 0.4154 -0.1969 0.1846 -0.0285 -0.2145 0.5871 -0.0497 0.1656 N-Acetyl-L-methionine -1.2639 -1.5048 -2.4898 -1.0975 -2.6122 -1.5186 -1.8033 -1.8805 -1.8306 -2.1499 -0.9597 -1.7324 -2.2085 -1.8320 -2.0393 -2.8110 -2.0122 -2.9269 -1.2058 -2.0099 -2.0059 -2.4558 -2.2180 -0.8089 -2.2032 -1.0993 -0.9021 -1.2616 -1.2054 -1.7379 -1.6407 -1.9586 -1.9903 -1.8387 -1.6322 -1.7042 -1.7606 -1.7058 -0.6385 -1.8010 -1.4879 -1.9835 -1.0539 -1.4689 -0.3191 -0.9097 -1.9311 -2.0053 -1.1712 -1.1679 -1.7225 -1.6964 -1.1831 -1.9229 -1.4807 -2.3516 -1.0387 N-Acetylmannosamine 1.7057 1.6841 1.8399 1.6261 1.8658 1.3686 1.1100 1.6954 1.2397 1.5527 1.5310 1.5146 1.5938 1.7038 2.0449 1.3385 1.9531 1.4772 1.8021 1.5989 1.5755 1.5512 1.3218 1.7094 1.5633 1.4724 1.5027 1.6334 1.7946 1.6522 1.4170 2.1202 1.1780 1.4692 1.7348 1.4011 1.7336 1.6647 1.7809 1.3897 1.5262 1.4082 1.6090 1.9578 2.0629 1.5247 1.6211 1.8636 1.8416 1.5178 1.4371 1.7211 2.0902 1.8277 1.7437 1.4346 1.6241 N-Acetylputrescine 1.9235 1.6630 1.4059 1.3143 1.7688 1.6212 1.5060 1.4435 1.5082 1.6670 1.5691 1.5559 1.6478 1.7173 1.2012 1.4412 2.0097 2.3582 1.3995 1.7275 1.4793 1.7460 1.9244 1.7541 1.7463 1.5273 1.4693 1.6795 1.8651 2.0257 1.6911 1.4328 1.5922 1.6903 1.5851 1.5837 1.9992 1.6355 1.7803 1.6242 1.7587 1.6950 1.3555 2.1332 1.5690 1.7119 2.0062 1.7976 1.6019 1.4634 1.3910 1.8176 1.4977 1.8232 1.7524 2.0408 1.8190 NAE 12:0 -0.3857 -0.5593 -0.5340 -0.5358 -0.4379 -0.4499 -0.7851 -0.6873 -0.4257 -0.4661 -0.9080 -0.7260 -0.6820 -0.8934 -0.7751 -0.7140 0.0415 -0.2547 -0.3476 -0.5081 -0.4009 -0.3601 -0.5419 -0.4325 -0.5911 -0.6393 -0.6351 -0.4563 -0.3968 -0.7383 -0.5466 -0.2589 -0.3696 -0.5789 -0.3349 -0.5740 0.0314 -0.4074 -0.7609 0.1085 -0.8820 -1.0011 -0.6137 -0.4815 -0.6451 -0.3279 0.1112 -0.3431 -0.2674 -0.3565 -0.0251 -0.7155 -0.6577 -0.8537 -0.4440 NAE 14:0 -0.0658 0.2010 0.1881 0.1304 0.3795 0.3581 0.0291 0.1582 0.2616 0.1987 0.1134 0.1157 0.1090 0.2141 0.3579 0.1843 0.1947 0.3694 0.1897 0.1693 0.1475 0.0375 -0.0034 0.4898 0.2612 0.3068 0.2008 0.1546 0.2595 0.0125 0.0891 0.4128 0.2337 0.1167 0.3329 0.2288 0.1705 0.2864 0.0587 0.1979 -0.0789 0.0145 0.1743 0.2781 0.1118 0.3540 0.2199 -0.1274 0.0073 0.2748 0.3930 0.2400 0.2103 0.1998 0.3226 NAE 16:0 0.3464 0.4589 0.7149 0.2170 0.8607 0.1962 0.4129 0.3715 0.4445 0.1883 0.5884 0.3562 0.5032 0.4705 0.4172 0.3179 -0.0195 0.5184 0.1458 0.4516 0.2608 0.5406 0.3024 0.2306 0.4837 0.3057 0.1138 0.1887 0.6607 0.2502 0.4105 0.3973 0.4993 0.3461 0.2667 0.2703 -0.0321 0.2770 0.1542 0.3224 0.2355 0.2470 0.2374 0.1138 0.2966 0.2075 0.5995 0.2277 0.3923 0.3523 0.4808 0.4477 0.6641 0.5878 0.7757 NAE 18:0 -0.9658 -0.8214 -0.0790 -1.5470 0.2713 -1.1780 -1.0509 -0.8172 -1.2122 -1.1129 -0.7403 -0.8556 -0.4547 -0.8309 -0.8898 -1.1257 -0.4688 -0.7893 -1.3456 -1.1427 -1.2743 -1.2482 -1.4923 -1.3092 -1.0212 -1.2604 -0.9629 -1.3937 -0.7091 -1.3705 -0.5756 -0.6923 -1.3826 -1.3781 -1.1284 -1.3057 -1.2293 -1.2061 -0.7992 -1.4919 -1.2007 -2.1425 -1.0960 -1.2877 -0.8871 -0.8849 -0.5129 -1.8866 -1.0207 -1.3747 -1.5273 -0.8507 -0.9631 -0.0050 -0.6422 NAE 20:0 -0.5477 -0.5637 -0.7354 -0.4321 -0.3289 -0.7349 -0.8359 0.0125 -0.8766 -0.8645 -0.6433 -0.5302 -0.4868 -0.5526 -0.7504 -0.5426 -0.4809 -0.8321 -0.8119 -0.7739 -0.5791 -0.7610 -0.8678 -0.5251 -0.2758 -0.9458 -1.1348 -0.8504 -0.3510 -0.7254 -0.2016 -0.3706 -0.4837 -0.9253 -0.4725 -0.9211 -0.7753 0.3322 -0.5799 -0.1581 -0.6437 -2.9160 -0.5384 -0.6332 -0.5608 0.4874 -0.9621 -0.7826 -0.7624 -0.1000 -1.0842 -0.6242 -0.7383 -0.6962 -0.9961 "N_N^-dimethylarginine" 2.0214 2.1049 2.0598 1.8936 1.7831 2.3628 2.2526 2.2472 2.0693 2.3407 1.7115 2.0033 1.8800 2.2555 1.8910 2.2779 1.7600 2.1794 2.1677 2.1927 2.0314 2.0223 2.2344 2.4309 2.0075 2.1844 1.8704 2.2226 2.0192 2.2800 2.4358 1.6270 2.2967 2.5607 1.9858 1.7786 1.8294 2.0838 2.0147 2.2002 1.9500 2.7042 1.6820 1.9219 2.0029 2.1708 1.8715 2.6108 1.8808 2.3921 2.2025 1.7840 1.5007 2.1273 2.0620 2.3629 1.9080 Ornithine 2.0207 2.4165 1.9955 1.7307 2.3266 1.7218 2.1376 1.8007 2.2866 1.9647 2.0097 1.8330 2.5954 1.3995 1.8031 1.8502 1.9255 1.7296 1.8977 1.8405 1.8358 2.0858 1.9853 2.2052 1.5409 1.9339 1.7289 1.8706 1.8802 1.7013 1.9611 1.7546 2.3332 2.0210 1.8480 1.4664 1.7436 2.1151 2.0183 2.0824 1.9276 1.9094 2.2197 1.6386 1.5230 1.7799 2.1242 1.8213 2.4131 1.8627 2.1016 2.0785 1.9381 1.8542 1.8832 1.9553 2.0268 Orotic acid 1.6491 1.4776 1.1633 1.0495 2.1374 0.7312 0.4764 1.2303 0.4731 1.2877 0.2072 0.7116 0.9909 1.4376 1.7217 1.0383 0.7184 1.1590 0.4983 1.0987 1.4423 1.4779 0.4148 0.9724 0.0597 1.4552 0.0395 0.9097 -0.1699 0.9000 0.3362 0.8953 0.9583 0.4864 -0.0108 0.2372 0.0066 0.4501 0.3301 -0.0872 0.3915 1.0818 0.6055 0.8764 0.8378 0.9831 0.9573 0.7119 0.3711 1.2012 0.8732 0.9584 0.9454 1.8333 0.9990 -0.3368 0.2882 Panthenol 0.9974 0.9133 0.9031 0.8157 1.0754 0.9864 1.1362 0.8466 1.8147 0.9676 0.4815 1.2164 1.6393 0.9558 0.8210 1.1886 0.6030 0.5720 0.8370 0.8476 1.6617 1.6198 0.8880 0.7508 0.6758 1.1363 1.2107 1.0985 1.1260 0.7782 0.9677 0.9529 0.9940 1.0444 1.5188 0.6051 0.9386 1.3672 1.0685 0.9378 1.0608 1.1276 1.5516 1.0631 0.7788 1.0655 0.9339 1.1724 0.5798 1.2630 1.2038 1.2753 1.0019 0.7132 0.8434 0.9759 0.9628 Pantothenic acid 0.9870 0.9688 0.8165 1.0048 0.7819 1.0207 1.3391 1.1284 1.0740 1.2400 1.2062 1.0238 0.8864 0.9218 1.1325 0.8519 1.0502 1.4892 1.0961 1.0382 1.2820 1.0464 1.1496 1.1121 1.2451 0.7278 1.1860 1.1454 1.2408 0.9419 1.5985 0.7601 1.0103 1.3134 1.0081 1.0057 1.2765 1.2759 0.8577 1.1269 1.3530 0.9539 1.0316 1.1841 1.1888 1.2762 1.2397 0.7851 0.6572 0.9784 0.8937 0.7882 0.8127 1.4557 0.9672 1.0222 1.3005 PC 20:0 -1.3145 -1.1967 -1.5419 -1.3089 -1.5621 -0.9451 -1.0856 -1.1999 -1.1045 -0.6916 -1.9334 -1.6681 -1.3019 -1.1650 -1.1799 -1.5998 -1.0739 -1.3072 -1.7123 -1.3613 -1.5484 -1.4171 -1.1332 -1.2917 -1.6138 -1.2332 -1.7342 -1.2256 -1.7330 -1.7515 -1.4300 -1.2957 -1.1913 -1.7036 -1.5951 -1.3755 -1.4299 -1.4620 -1.4150 -1.4222 -1.7370 -2.4450 -1.1639 -1.5770 -1.2169 -1.6630 -1.2026 -1.4771 -1.5994 -1.3022 -1.5861 -1.6450 -1.2867 -1.1707 -1.7242 PC 30:0 -0.4035 -0.2555 -0.7649 -0.9084 -0.6616 -0.5623 -0.1385 -0.4865 -1.0063 -0.4219 -0.6022 -0.3747 -0.3096 -0.7180 -0.4206 0.1178 -0.2991 -0.1141 -0.2458 -0.3879 -0.5013 -0.5577 -0.2080 -0.6587 -0.5314 -0.1491 -0.4615 0.0003 -0.3990 -0.2671 -0.0963 -0.4975 -0.3496 -0.0604 -0.7992 -0.5196 -0.5825 -0.3658 -0.4599 -0.2386 -0.5857 -0.4222 -0.3214 -0.2480 -0.4743 -0.1019 -0.2565 -0.6895 -0.5045 -0.6057 -0.0737 -0.6969 -0.2877 -0.4160 -0.4055 PC 32:0 0.0907 0.0952 -0.3529 -0.1241 0.1578 -0.2850 -0.1441 -0.1360 -0.3622 -0.2904 -0.1370 -0.1018 0.0780 -0.2858 -0.1535 0.3084 -0.0190 0.3149 0.1943 -0.0751 0.1192 -0.0776 0.1735 -0.2045 0.0007 0.1652 -0.0336 0.1894 0.1318 -0.0597 0.2431 0.0725 0.1155 0.3415 -0.3739 0.1313 -0.0414 0.1881 -0.1224 0.2413 0.0185 -0.0031 0.0211 0.1188 -0.2061 0.3858 0.3670 -0.1125 -0.0657 0.1954 0.3858 -0.1161 0.0880 0.1005 0.0413 PC 32:1 -0.0271 0.1657 -0.3557 0.0030 0.0049 -0.1794 -0.1466 -0.0205 -0.4180 -0.1126 -0.1962 -0.0409 0.4683 -0.3535 -0.2805 0.1054 0.1191 -0.0132 0.0667 -0.0919 -0.4021 -0.0139 -0.1012 -0.2756 -0.0997 -0.2012 -0.2369 -0.0331 -0.0956 0.0771 0.0444 -0.1735 0.2052 0.1817 -0.5722 -0.1555 -0.2287 -0.1190 -0.0122 -0.0005 -0.0020 0.1783 -0.0614 -0.3498 -0.2610 0.0932 0.0024 -0.3880 -0.1721 -0.0792 -0.1580 -0.2571 -0.3013 0.0891 -0.2354 PC 32:2 -1.0433 -0.7579 -1.0542 -0.8702 -1.0449 -0.8590 -1.4420 -0.8934 -1.5316 -0.9158 -1.2762 -1.1440 -0.6932 -1.4055 -1.5439 -0.5605 -0.7527 -0.9533 -0.9489 -0.9376 -1.3124 -1.0117 -0.8210 -1.5466 -1.1687 -0.8317 -0.9343 -0.9920 -1.2701 -0.5400 -0.7828 -1.0198 -0.7121 -0.6166 -1.5883 -1.0540 -0.8859 -1.0461 -0.9909 -0.6298 -0.7157 -0.5649 -0.7781 -0.8163 -1.4232 -0.8281 -1.0816 -0.9206 -1.0633 -2.0136 -0.6345 -1.3067 -1.0996 -1.0489 -1.3359 PC 32:3 -0.4110 -0.2985 -0.7054 -0.6412 -0.8866 -0.4061 -0.0855 -0.5080 -0.6801 -0.1958 -0.5830 -0.3020 -0.3918 -0.6490 -0.1735 -0.0230 -0.4834 -0.2711 -0.4393 -0.5748 -0.5818 -0.5890 -0.4737 -0.4978 -0.6181 -0.3783 -0.6236 -0.0471 -0.6215 -0.3398 -0.2849 -0.5060 -0.4410 -0.3040 -0.7760 -0.6135 -0.9293 -0.4603 -0.4312 -0.3784 -0.6254 -0.8585 -0.4901 -0.6083 -0.2910 -0.2642 -0.5626 -0.4191 -0.5937 -0.8395 -0.4420 -0.7314 -0.2702 -0.4640 -0.5432 PC 34:2 0.8867 0.9245 1.0255 1.1138 1.1577 0.8113 0.8512 1.0618 0.7017 0.9634 0.7692 0.9076 1.1278 0.7155 0.5966 1.1231 0.8094 0.9354 0.9226 0.9051 0.7592 1.0358 1.0106 0.6854 0.8438 0.5881 0.7569 0.9427 0.9364 1.1865 0.9317 1.0088 1.2163 1.1803 0.8155 1.1012 0.9944 0.9555 0.7911 1.0860 1.2174 1.1794 0.9362 0.9934 1.0151 1.0073 0.9203 1.0048 0.8464 0.6404 1.1454 0.6803 0.9051 0.8477 0.7345 PC 34:3 0.0641 0.0076 -0.2947 -0.1365 0.0403 -0.2307 -0.1510 -0.1252 -0.2243 -0.1173 -0.1394 -0.0673 -0.0677 -0.4399 0.1032 0.1202 -0.0197 0.1317 0.0138 -0.2737 -0.0127 -0.1842 -0.1145 0.1039 -0.0999 -0.0358 -0.1162 0.0339 -0.0468 -0.0522 0.0346 -0.0965 -0.0497 0.0113 -0.4622 -0.0533 -0.1046 -0.0047 -0.1140 0.0374 0.0582 -0.1459 -0.0855 0.1390 -0.2046 0.1209 -0.0119 -0.1268 -0.1281 -0.0609 -0.0069 -0.0862 -0.0410 0.0198 0.0071 PC 34:4 -0.0308 0.0570 -0.2619 -0.0437 -0.2173 -0.1385 -0.0027 -0.1072 -0.4076 -0.1045 -0.2136 -0.1851 0.1324 -0.3793 -0.0378 -0.0608 0.0356 -0.1924 -0.3031 -0.2799 -0.4123 -0.1985 -0.3012 -0.2152 -0.1134 -0.3659 -0.5921 -0.0520 -0.4883 -0.0014 -0.1989 -0.3143 -0.0288 -0.2475 -0.4322 -0.4169 -0.4432 -0.3768 -0.0458 -0.1138 -0.1783 -0.1715 -0.1941 -0.1665 -0.1163 -0.2278 -0.3770 -0.2198 -0.3789 -0.6056 -0.2175 -0.3207 -0.2763 0.0118 -0.4054 PC 34:5 -1.5443 -1.1826 -1.1065 -0.6789 -2.0810 -0.9752 -0.2826 -1.0995 -1.4358 -0.8190 -1.5969 -1.2319 -1.0302 -1.4391 -1.0961 -0.8789 -0.9944 -1.1529 -1.1735 -1.3485 -1.4031 -1.1757 -1.1562 -1.2628 -1.2617 -1.1379 -0.9231 -0.6887 -1.9569 -0.3505 -2.1788 -1.0519 -1.0153 -0.9702 -1.3953 -1.0799 -1.2463 -1.7468 -1.0133 -1.1836 -0.9428 -1.1218 -0.9899 -0.8847 -0.7351 -1.1547 -1.7527 -0.9257 -1.3027 -2.3963 -1.2032 -1.5118 -1.1748 -1.2643 -1.1394 PC 36:3 1.1435 0.3040 1.1827 1.0175 1.0969 0.7792 0.9508 0.1151 0.9085 1.1593 1.0523 1.0866 1.3909 0.9833 0.8874 1.0595 1.0109 1.3734 1.1364 1.1929 1.1184 1.0862 1.3776 1.1230 0.8624 1.0466 0.9643 1.1481 1.0369 1.0423 1.0730 1.2371 1.3842 0.3373 0.9030 1.1457 1.0924 1.3243 1.2745 1.2924 1.3863 1.2358 1.1872 0.9424 0.9887 0.0252 1.2897 1.0856 1.1226 1.0355 1.3858 0.9437 1.1981 1.1918 1.0975 PC 36:4 -0.5625 -0.6909 -0.4544 -0.7959 -0.6707 -0.3849 -0.7988 0.3639 0.6107 0.2004 0.0020 0.9623 -1.6650 -1.1151 -0.1081 -1.5144 0.7958 -0.6049 -0.8005 -0.8737 -1.6092 -1.2638 -1.0571 -0.6203 -0.1244 -0.3186 0.5090 -0.7434 -0.6017 -0.9298 -0.7121 -1.6813 -0.6659 -0.2097 -0.5247 -0.0405 -0.1829 0.0191 0.1969 -1.3788 -1.9249 0.2780 -0.0823 0.9146 -1.4522 0.3351 -1.4599 -1.1813 -0.5159 -1.2776 -0.2176 -1.7570 0.2820 -2.0764 -0.3547 PC 36:5 0.7725 0.6348 0.7906 0.7836 0.7628 0.6337 0.7008 0.7262 0.5221 0.7639 0.5960 0.6496 0.7374 0.5117 0.6465 0.7355 0.6995 0.6131 0.4591 0.6050 0.5095 0.6535 0.5919 0.6167 0.6446 0.3595 0.6088 0.6083 0.4000 0.7978 0.5246 0.5250 0.8187 0.6810 0.6306 0.6982 0.5244 0.5072 0.6147 0.7004 0.7213 0.6935 0.6098 0.7073 0.6377 0.4570 0.3785 0.7390 0.6240 0.3647 0.7017 0.4496 0.5132 0.6448 0.5012 PC 36:6 -0.3880 -0.1912 -0.5437 -1.0522 -0.2568 -2.0233 -0.1739 -0.4766 -1.5754 -0.3030 -0.5001 -0.4125 -0.3208 -0.6811 -0.3750 -1.3641 -0.2640 -0.9436 -0.4234 -0.6061 -0.3553 -0.7487 -0.4286 -0.4065 -0.4985 -0.1978 -0.1491 0.1051 -0.1831 -0.1248 -0.1227 -0.4052 -0.2187 -0.2587 -0.4767 -0.7648 -0.5111 -0.3082 -0.7389 -0.0655 -0.4294 -0.5424 -0.6003 -0.2275 -0.5338 -0.1132 0.0178 -0.2738 -0.6498 -0.3908 -0.1514 -0.4604 -0.3078 -0.4516 -0.4073 PC 38:6 1.5596 1.6080 1.4672 1.4374 1.5321 1.4836 1.4742 1.6913 1.7331 1.8402 1.7544 1.7828 1.7439 1.3769 1.6836 1.9189 1.3887 1.6203 1.5407 1.4454 1.5326 1.2779 1.5432 1.6452 1.6967 1.4779 1.6387 1.6523 1.6202 1.6891 1.6947 0.5171 1.5241 1.6963 1.6974 1.4735 1.3802 1.0893 1.5735 1.9275 1.5824 1.3391 1.6031 1.6332 1.3333 1.7727 1.2942 1.4197 1.6524 1.3392 1.7266 1.6862 1.0382 1.6453 1.4810 PC 38:7 -0.1214 -0.4265 -0.2087 -0.2971 -0.2211 -0.4068 0.1157 -0.5004 -0.0034 -0.0517 -0.0646 -0.0682 -0.3011 -0.1129 -0.1123 -0.3339 -0.4627 -0.1249 -0.2609 -0.4485 -0.3750 -0.1613 -0.1759 -0.0243 -0.3510 -0.4783 -0.2051 0.0578 -0.3426 -0.1615 -0.2357 0.0918 -0.3632 -0.5061 -0.3399 -0.0351 -0.2774 -0.1241 -0.1267 -0.0488 -0.0545 -0.2693 -0.3185 0.0483 -0.0567 -0.0806 -0.3858 -0.1496 -0.3391 -0.3659 -0.4930 -0.2494 -0.2775 -0.1325 -0.1900 PC 38:9 -1.1463 -0.8407 -1.6990 -1.4659 -1.3608 -1.1511 -0.7773 -1.1371 -1.2220 -0.5671 -1.1362 -1.1042 -1.2749 -1.4136 -1.0357 -0.8820 -1.2978 -0.9411 -1.1352 -1.3816 -1.0746 -1.4610 -1.0931 -1.6131 -1.2611 -1.0179 -0.9651 -1.0665 -1.2700 -1.1702 -1.1186 -1.2180 -1.3426 -1.2386 -1.1275 -1.3960 -1.4886 -1.7692 -1.1591 -0.8980 -1.1494 -1.3738 -1.3554 -1.3895 -0.8223 -1.1031 -1.0938 -1.2511 -1.2418 -1.6412 -1.2392 -1.2270 -1.1797 -1.8970 -1.0748 PC 40:6 1.0942 1.2446 1.0987 1.1420 1.1786 1.0775 1.3220 1.3677 1.0510 1.2626 1.3710 1.0929 1.4507 1.2435 1.0908 1.1293 1.2306 1.0589 1.4443 1.0896 1.0334 1.0040 1.2620 1.1894 1.0306 0.9343 0.9189 1.0796 1.1239 1.2981 1.1935 1.0083 1.2466 1.0390 0.8347 0.8569 1.1998 0.9870 1.1248 0.9880 1.0755 1.2263 1.0803 1.0941 1.0166 1.0978 1.2707 1.2553 1.0410 1.0670 0.9370 0.9100 1.0331 1.2668 0.9333 PC 40:7 0.0083 0.2837 0.0406 0.0752 0.1458 0.1034 -0.2477 0.3130 -0.1332 0.2811 0.2317 0.1578 0.4616 -0.7899 0.0420 0.0013 -0.0835 0.0350 0.4325 -0.0474 -0.0268 -0.6352 0.1340 0.0430 0.0766 -0.7505 -0.0644 0.1319 0.1860 0.3185 0.1848 0.2243 0.0159 0.0108 -0.1816 -0.0491 0.0857 -0.0500 0.0724 0.0588 0.1922 0.1456 -0.1052 0.0892 0.1241 0.1430 0.0973 0.2382 0.0161 -0.4614 -0.1018 -0.1253 -0.0726 0.1188 -0.0014 PC 42:10 -0.9016 -0.9960 -0.9608 -0.7617 -1.2858 -1.2585 -0.2950 -0.7961 -1.1064 -0.3482 -0.6643 -0.9923 -0.7538 -1.1123 -0.8069 -1.2492 -1.1338 -0.8089 -0.6347 -1.3667 -0.9777 -1.4831 -1.0778 -1.3017 -0.9406 -1.1278 -1.2761 -0.9823 -0.6580 -1.0322 -1.2135 -0.9469 -1.3756 -1.2723 -1.2621 -0.8053 -2.0284 -0.7035 -1.2880 -0.7761 -0.5863 -1.3392 -1.2748 -1.1439 -1.3251 -0.8581 -1.0081 -0.8369 -0.9456 -0.9337 -1.1875 -0.7969 -0.7538 -1.2139 -1.0826 PC 42:9 -0.1260 -0.0731 -0.1595 -0.1127 -0.2298 -0.0581 0.1097 -0.0946 -0.0180 0.1299 -0.0621 -0.0260 0.1136 -0.0705 0.0303 -0.2450 -0.0560 0.0088 0.1579 -0.2568 -0.1334 -0.1170 -0.0644 0.0343 -0.0465 -0.3533 -0.2581 -0.0312 0.0383 -0.0595 0.0220 0.1033 -0.1293 -0.2871 -0.2808 -0.2562 0.0479 -0.0626 -0.0652 -0.1188 -0.0085 -0.2244 -0.1611 -0.0409 -0.1562 0.0698 -0.0252 -0.0257 -0.1665 -0.0880 -0.1957 -0.2015 -0.0910 -0.0217 -0.1396 PC 44:12 -1.6736 -1.1997 -1.4108 -0.8456 -1.2676 -1.6978 -1.0318 -1.0261 -1.5037 -0.9282 -0.8483 -1.1070 -0.5050 -1.3075 -1.8688 -1.4214 -1.6756 -1.4651 -0.9593 -1.8540 -1.5762 -1.8750 -1.6430 -1.7237 -1.3610 -1.8968 -1.9422 -1.3206 -1.5540 -1.2715 -1.7633 -1.5288 -1.4591 -1.7673 -1.8585 -1.7906 -1.8032 -1.6359 -1.6952 -2.2249 -1.0990 -1.2088 -1.7393 -2.0654 -1.4894 -1.6014 -1.9891 -0.8901 -1.1557 -1.3879 -2.0061 -2.2029 -1.2777 -1.1645 -1.5202 PC O-32:0 -1.9542 -1.3341 -1.5353 -0.8575 -0.7495 -2.3417 -2.4040 -1.7771 -2.5295 -2.6746 -1.8520 -2.1470 -1.2350 -1.7550 -2.5540 -1.2838 -1.9847 -1.2062 -1.5430 -1.4586 -1.3541 -1.7523 -0.8884 -1.9313 -1.1662 -1.1625 -2.2841 -2.2494 -0.5441 -0.8626 -2.4221 -1.1817 -0.1645 -1.1866 -2.0150 -1.6330 -1.4085 -1.0645 -1.8881 -1.8537 -0.9865 -1.6702 -0.9944 -1.0255 -1.6587 -1.2846 -0.8792 -1.3250 -1.3695 -0.9842 -1.2529 -1.5243 -1.2023 -1.0949 -1.4648 PC O-32:2/ PC P-32:1 -1.1874 -1.0897 -1.8755 -0.8439 -0.8503 -1.3122 -1.6221 -1.0512 -1.7111 -1.5568 -1.3649 -1.7947 -0.7867 -1.1920 -1.5090 -1.1682 -1.3723 -1.0978 -1.0996 -1.1008 -1.4227 -1.0877 -1.0161 -1.3534 -1.3807 -1.2610 -1.3337 -1.3112 -1.1965 -1.3510 -1.2020 -1.1056 -0.5010 -0.9483 -1.5473 -1.1297 -1.2387 -0.7610 -1.0051 -1.3311 -1.2119 -1.3247 -0.6919 -1.2088 -1.4529 -0.9802 -0.8845 -0.9044 -1.5549 -1.1016 -1.0679 -1.9141 -1.0740 -0.9162 -1.5638 PC O-34:1/ PC P-34:0 -0.2961 0.0591 -0.2825 -0.0494 -0.1320 -0.3544 -0.3938 -0.2442 -0.5353 -0.5345 -0.2876 -0.4090 -0.0389 -0.2419 -0.3024 -0.2135 -0.2080 -0.1647 0.1124 -0.1629 -0.3065 -0.2272 0.2650 -0.2325 -0.3443 -0.0455 -0.2832 -0.2986 0.1246 -0.1808 -0.0546 -0.2428 0.3075 -0.1320 -0.4747 -0.4248 -0.0643 -0.1026 -0.1063 -0.1614 0.0559 -0.2670 -0.0734 -0.0415 -0.0876 -0.0712 0.0893 -0.0968 -0.1466 -0.1225 -0.0695 -0.4289 0.0013 0.0224 -0.3235 PC O-34:2/ PC P-34:1 -0.1550 -0.2160 -0.2824 -0.0592 0.0808 -0.2969 -0.4932 -0.2042 -0.4035 -0.5077 -0.3304 -0.5340 -0.0011 -0.1988 -0.4128 -0.2855 -0.3595 -0.2380 -0.1241 -0.2681 -0.4690 -0.2129 0.0957 -0.2668 -0.3867 -0.1845 -0.1961 -0.3446 -0.0956 -0.4264 -0.2411 -0.2143 0.3147 -0.1843 -0.4879 -0.5347 -0.1473 -0.1790 -0.0729 -0.3468 -0.1186 -0.4069 -0.0259 0.0024 -0.1237 -0.2091 -0.4901 0.0091 -0.0868 -0.0770 -0.3112 -0.4295 -0.0796 -0.0780 -0.4938 PC O-34:3/ PC P-34:2 -0.5649 -1.1552 -1.4725 -0.7541 -0.6305 -1.0286 -1.2269 -0.7601 -1.3632 -1.3087 -1.6477 -1.1124 -0.6323 -0.7240 -2.0250 -1.4500 -0.9383 -1.5086 -1.1259 -1.0768 -1.6417 -0.8965 -0.4502 -0.8859 -1.4902 -1.0186 -1.1335 -1.5054 -1.1557 -1.1414 -1.1891 -1.2152 -0.4034 -0.8557 -0.9689 -1.5541 -0.9727 -0.6687 -0.8421 -1.0327 -0.8177 -0.6589 -0.6004 -0.7121 -0.9293 -1.6243 -0.8910 -0.8610 -0.9139 -0.8524 -0.9802 -1.3399 -0.5785 -2.2085 -1.2210 PC O-36:2/ PC P-36:1 -0.7106 -0.8453 -0.8115 -0.7487 -0.6689 -1.2389 -1.4010 -0.8443 -0.9111 -1.2402 -1.3265 -0.8570 -0.7404 -0.7673 -1.2645 -0.8391 -1.0144 -0.7808 -0.5821 -0.8589 -0.9117 -0.9682 -0.3593 -0.7365 -1.0066 -0.6382 -0.8145 -0.8332 -0.4735 -0.8113 -0.5599 -0.7025 -0.5717 -0.7984 -1.0359 -1.3385 -0.5566 -0.6214 -0.7819 -0.5970 -0.7738 -0.6622 -0.8547 -0.7588 -0.8586 -0.7722 -0.4954 -0.8629 -0.7993 -0.6832 -0.7312 -0.8067 -0.6959 -0.5360 -0.6498 PC O-36:4/ PC P-36:3 -0.4282 -0.3822 -0.4145 -0.2976 -0.2321 -0.4471 -0.5933 -0.3970 -0.1907 -0.4805 -0.4769 -0.4069 -0.6122 -0.5451 -0.3297 -0.6389 -0.8036 -0.4167 -0.2511 -0.5493 -0.3864 -0.4284 -0.1108 -1.1750 -0.2803 -1.3967 -0.4290 -0.4132 -0.3088 -0.2935 -0.5094 0.1134 -0.2294 -0.4388 -0.4528 -0.1407 -0.1192 -0.5510 -0.2135 -0.4383 -0.4184 -0.7937 -0.3263 -0.2817 -0.0939 -0.2494 -0.2590 -0.6021 -0.3190 -0.2958 -0.8486 -0.3988 -0.4315 -0.5215 -0.6128 PC O-36:5/ PC P-36:4 -3.2706 -3.8851 -3.7611 -3.5620 -3.3286 -3.1621 -3.2893 -3.1578 -3.7459 -3.2919 -3.0987 -3.8543 -3.4897 -3.4343 -4.0278 -4.3367 -3.2467 -3.5541 -3.2523 -3.3675 -3.2987 -3.4954 -4.8055 -3.1153 -3.3346 -2.8294 -3.5621 -3.1481 -3.4191 -3.2242 -3.4709 -3.9977 -2.6577 -3.6027 -2.6434 -2.3895 -3.3389 -2.5821 -2.4855 -2.6660 -2.4986 -2.6535 -3.0086 -2.5957 -2.5084 -2.6018 -3.6061 -2.3606 -3.9685 -3.7929 -3.6842 -3.6543 -4.0646 -3.1255 -3.3974 PC O-38:4/ PC P-38:3 -0.5272 -0.4611 -0.5437 -0.6118 -0.6725 -0.5050 -0.4233 -0.6558 -0.7012 -0.9768 -0.9268 -0.7215 -0.7526 -0.5232 -0.2671 -0.6016 -0.8813 -0.8203 -0.5832 -0.4775 -0.3585 -0.6378 -0.5344 -0.3437 -0.5842 -0.4229 -0.9860 -0.2865 -0.5076 -0.8737 -0.6103 -0.3645 -0.6499 -0.5833 -0.6657 -0.4206 -0.3003 -0.4204 -0.8798 -0.7690 -0.6071 -0.9597 -0.5189 -0.2509 -0.4868 -0.4857 -0.1133 -0.7463 -0.6072 -0.0380 -0.2372 -0.3693 -0.6606 -0.4522 -0.6143 PC O-38:6/ PC P-38:5 1.4360 1.5554 1.2606 1.5092 1.4502 1.4473 1.5291 1.5151 1.4129 1.6616 1.1859 1.3202 1.5888 1.5772 1.3402 1.4800 1.4848 1.3564 1.5434 1.4463 1.3464 1.6254 1.6068 1.4953 1.2699 1.4810 1.1904 1.5159 1.4401 1.3939 1.4144 1.3831 1.6943 1.4438 1.2695 1.3489 1.5638 1.3289 1.2793 1.3852 1.4142 1.3445 1.4927 1.3893 1.1560 1.4937 1.6862 1.4842 1.4340 1.5420 1.5165 1.3261 1.4560 1.5480 1.2844 PC O-38:7/PC P-38:6 -0.1863 1.4890 1.2981 1.1473 1.1622 1.1068 1.3381 1.1977 1.2635 1.3527 1.4820 1.2362 1.4480 1.1718 1.0945 1.0145 1.2973 1.1658 1.6789 1.5702 -0.3018 1.5707 1.5824 1.2518 0.8733 1.3201 0.9141 1.0345 0.9780 1.0973 1.1234 0.8750 1.2188 -0.2338 1.0450 -0.2581 1.1641 1.1860 1.0759 0.8509 1.0570 1.0426 1.0918 1.3358 0.6661 0.9949 1.2462 1.2891 1.1630 0.8518 0.8692 0.8288 0.9543 1.2583 1.3029 PC O-38:8/ PC P-38:7 -1.3488 -1.3545 -1.2969 -1.5077 -1.1355 -1.3702 -0.7419 -1.3845 -1.1388 -1.3001 -1.0736 -1.1819 -1.1668 -1.4542 -1.3089 -1.5192 -1.3483 -1.6609 -1.2388 -1.3816 -1.4250 -1.3653 -1.1044 -1.5038 -1.5030 -1.3303 -1.8338 -1.4087 -1.2580 -1.4548 -1.2485 -0.9546 -1.6493 -1.5135 -1.1814 -1.2028 -1.1831 -0.9990 -1.2751 -1.4467 -1.1404 -1.7601 -1.6267 -1.0855 -1.1749 -1.1575 -1.1869 -1.1464 -1.1263 -1.5873 -1.5143 -1.4435 -1.1337 -1.3819 -1.4827 PC O-40:10/ PC P-40:9 -0.7238 -0.4567 -0.4093 -0.6409 -0.5177 -0.2789 -0.2084 0.0630 0.5632 0.6266 -0.2393 0.3160 -0.0407 -0.3262 -0.1063 -0.0261 -1.1444 -0.3933 -0.0746 -0.6261 -0.3610 0.1335 -0.2936 -0.4213 -0.2777 -0.9069 -0.3796 0.1926 -0.1683 -0.2648 -0.1785 0.6844 -0.1813 -0.3326 0.0910 -0.4766 0.0187 -2.2001 -0.3119 -0.0244 -2.1311 -1.5503 -0.1299 -0.2121 -2.3849 0.3550 0.3083 -0.6480 -0.3086 -0.6545 -0.2577 -0.4488 0.3164 -0.3397 -0.8353 PC O-40:7/ PC P-40:6 0.6216 0.7625 0.4472 0.7102 0.7654 0.6970 0.8575 0.8612 0.5617 0.8552 0.6732 0.4792 0.7764 0.9508 0.6656 0.7864 0.6636 0.4776 0.6952 0.5958 0.5254 0.7787 0.7299 0.5535 0.4250 0.6518 0.2396 0.6404 0.5985 0.6310 0.4999 0.5142 0.6632 0.4700 0.3970 0.5349 0.7660 0.4700 0.7322 0.5950 0.6615 0.5992 0.6131 0.6240 0.3667 0.6409 0.7676 0.8115 0.6076 0.6847 -0.3478 0.5371 0.7605 0.8273 0.3923 PC O-40:8/ PC P-40:7 0.0818 0.1387 0.0071 0.1203 0.1870 0.2092 0.5133 0.3600 0.3211 0.3474 0.3719 0.1851 0.4161 0.2098 0.0774 0.1623 -0.0157 -0.0888 0.3374 0.1321 -0.0277 0.2265 0.0610 -0.2228 -0.1763 -0.1225 -0.3275 0.1237 0.0588 0.2036 0.0367 0.0697 0.0508 -0.0500 -0.0216 -0.0455 0.1556 0.1694 0.1333 -0.0635 0.2565 0.0186 -0.0267 0.1630 -0.0289 0.0150 0.1805 0.3763 0.0579 -0.2820 -0.0235 -0.3084 0.1823 0.2396 -0.1934 PC O-40:9/ PC P-40:8 0.4547 0.4111 0.0579 0.3165 0.1936 0.4595 0.8022 0.4206 0.5768 0.9125 0.2258 0.3203 0.2099 0.5475 0.6416 0.2543 0.4749 0.2329 0.3115 0.2936 0.1909 0.5890 0.1966 0.5527 0.3999 0.2388 0.0538 0.4441 0.0744 0.1702 0.2174 0.3483 0.3633 -0.0376 0.3392 0.0993 0.2979 0.2225 0.3040 0.1823 0.1551 -0.1716 0.3164 0.2899 0.0997 0.1423 0.3086 0.3556 0.3312 0.3331 0.2547 0.2636 0.1049 0.4767 0.1471 PC O-42:10/ PC P-42:9 -1.3166 -0.6132 -0.9783 -0.7405 -0.5638 -0.6255 -0.7027 -0.6629 -0.6775 -0.3729 -1.1737 -0.7974 -0.8402 -0.6667 -0.5321 -0.7821 -0.8362 -1.0157 -0.5543 -0.9737 -1.1488 -0.6962 -0.8098 -0.7166 -0.8046 -0.5918 -0.8863 -0.4094 -0.7432 -1.1647 -1.0178 -0.7668 -0.6498 -0.7807 -0.6225 -0.8225 -0.5846 -0.5948 -0.7453 -0.9659 -0.5873 -1.3485 -0.6997 -0.8152 -0.7970 -0.5633 -0.7519 -1.0085 -1.0668 -0.9241 -0.8396 -0.8148 -0.5906 -0.7077 -0.6754 PC O-44:6/ PC P-44:5 -3.3616 -2.7734 -3.5706 -2.9830 -2.7074 -2.6209 -2.4649 -2.6153 -3.0878 -2.5455 -3.3306 -2.6934 -2.7637 -2.4394 -3.3305 -2.5371 -3.1540 -2.1386 -2.2553 -2.9068 -3.1310 -2.5260 -3.0916 -2.2694 -2.9885 -3.1141 -2.6880 -2.1655 -3.4548 -2.7302 -3.3530 -2.5130 -2.2019 -2.7893 -2.8606 -4.6896 -1.7979 -2.8777 -3.1752 -2.2849 -3.3360 -2.7545 -3.4175 -2.8945 -3.1899 -3.1040 -2.9254 -2.7029 -3.4233 -3.1864 -3.1742 -2.1180 -2.6578 -3.4113 -2.5877 PE 34:1 -0.7245 -2.1887 -0.2560 -0.5086 -0.8695 -1.0372 -1.1292 -0.8651 -0.9459 -0.9221 -0.4110 -0.8436 -0.4775 -0.9300 -0.5969 -0.8597 -1.9168 -0.4963 -1.9280 -1.0360 -1.0591 -1.2544 -1.3782 -0.7106 -0.7257 -1.2782 -0.9499 -0.9933 -1.1754 -0.9023 -1.0494 -1.3549 -0.8570 -0.6495 -0.9348 -0.5407 -1.1073 -0.8801 -0.7700 -1.0779 -0.9631 -2.7782 -0.6493 -0.9317 -1.2474 -1.1771 -1.3477 -1.4045 -0.8353 -0.8157 -1.2983 -0.9403 -0.7299 -0.6158 -0.9774 PE 34:2 -0.3236 -0.3788 -0.2133 -0.1158 -0.1901 -0.6170 -0.6169 -0.3760 -0.8015 -0.3828 -0.0719 -0.5157 -0.1988 -0.5107 -0.3826 -0.4965 -0.8103 -0.2399 -0.9064 -0.2762 -0.6941 -0.6241 -0.5343 -0.5256 -0.3042 -1.0566 -0.4514 -0.6029 -0.6623 -0.1615 -0.5603 -0.6263 -0.4076 -0.3993 -0.4413 -0.1372 -2.0813 -0.5479 -0.2034 -0.5453 -0.2535 -0.4666 -0.2273 -0.5269 -0.3692 -0.6591 -1.0521 -0.3601 -0.3243 -0.7176 -0.3479 -0.6223 -0.4966 -0.3815 -0.9888 PE 36:2 -2.3556 -2.2381 -2.6568 -2.0398 -1.9936 -2.3592 -2.3525 -1.5740 -3.7302 -3.5181 -2.7644 -1.8080 -2.1730 -2.5378 -2.5602 -2.4939 -2.3740 -2.3781 -2.2189 -2.2077 -1.7748 -1.7268 -2.1953 -2.4464 -1.2491 -2.6740 -3.5401 -2.1943 -2.0381 -1.2249 -2.4170 -1.7527 -1.6306 -0.9427 -2.0176 -2.9508 -3.3648 -2.2360 -1.6460 -2.2814 -1.4526 -1.9143 -1.3620 -1.6691 -2.0538 -1.2404 -2.4384 -2.4745 -2.0678 -2.2590 -2.1508 -1.9198 -1.4932 -1.6165 -2.3546 PE 36:3 -1.0859 -0.5038 -0.6673 -0.4286 -0.4856 -1.4407 -0.4313 -0.6953 -1.5969 -1.4428 -0.5918 -0.8265 -0.4541 -0.7422 -0.7991 -1.0830 -1.4906 -0.4749 -0.6655 -0.6551 -1.5473 -0.7867 -0.4856 -0.7554 -0.8232 -1.2471 -0.9466 -0.8648 -1.2430 -0.3893 -1.0039 -1.1757 -0.7175 -0.5441 -1.1231 -0.6789 -1.0272 -0.5217 -2.1137 -0.5662 -0.5998 -1.3313 -0.6246 -1.3545 -0.9150 -1.0004 -0.6428 -0.7897 -0.2045 -0.9082 -0.8451 -0.8560 -0.4322 -0.6649 -1.0664 PE 36:4 -1.1199 -0.9882 -0.9881 -1.0975 -1.1697 -1.3959 -0.7645 -1.2431 -1.1000 -1.0844 -0.9325 -1.1128 -1.0224 -1.2325 -0.8922 -1.3716 -1.3505 -0.9303 -1.1151 -1.0264 -1.2739 -1.0240 -0.8720 -1.1742 -1.0180 -1.0331 -1.0571 -0.7164 -1.1392 -0.7725 -1.1967 -1.0572 -0.9475 -0.7868 -0.9712 -0.6354 -1.4050 -0.8096 -0.9854 -0.9229 -0.7736 -1.0726 -1.1583 -0.7854 -1.1127 -1.1640 -1.2019 -0.7851 -0.9152 -1.1320 -0.9225 -0.9863 -1.0135 -0.7853 -0.9961 PE 38:4 0.0191 -0.0924 -0.2961 -0.0957 -0.0255 -0.2422 -0.2851 0.0177 -0.0918 -0.1164 0.3272 -0.1127 -0.2547 -0.1254 -0.0986 -0.4837 -0.5790 0.3733 0.0251 -0.1262 0.1743 -0.8424 -0.2244 0.3543 0.0769 0.3938 0.1621 0.8339 0.4811 -0.7701 0.0132 0.0358 -0.0063 0.4113 0.0976 0.8053 -0.1491 0.4078 0.1906 0.0350 0.0595 -0.2379 0.1892 0.1820 -0.1439 0.1674 -0.0695 0.2146 0.1666 0.2518 0.1208 0.1828 0.2382 0.2810 0.4124 PE 38:6 -0.8020 -0.3152 -0.1681 0.0615 0.1019 -0.1132 -0.1389 -0.0160 -0.4206 0.0455 0.1942 -0.0829 -0.2838 -1.0502 0.0126 -0.1305 -0.3347 0.4526 0.5069 0.6029 -0.4717 0.4078 -0.4465 0.5251 0.6943 0.8964 0.9883 -0.0591 0.3609 0.2488 0.2009 0.1749 0.5112 0.6830 0.7229 0.9227 0.2808 0.7842 0.3358 0.3464 0.4559 0.2564 0.6153 0.1961 0.5310 0.5275 0.5230 -0.2797 0.5492 0.1424 0.1874 0.3127 0.6624 0.2956 0.7330 PE 40:4 -2.1923 -2.4828 -2.2426 -2.1728 -2.0391 -2.1050 -2.2550 -2.1481 -3.1539 -3.0666 -2.0643 -2.7786 -2.3424 -2.1743 -1.9791 -2.3864 -3.2889 -1.8974 -2.1650 -2.0477 -1.8898 -2.0872 -1.9404 -1.9598 -1.6348 -2.5570 -2.8628 -2.2425 -2.0524 -2.0991 -2.1168 -1.6867 -1.7927 -1.9781 -2.1685 -1.8502 -2.1993 -1.7795 -1.9974 -2.9976 -1.8888 -2.4202 -1.7830 -1.5251 -2.0198 -1.9699 -2.1023 -2.3649 -1.6893 -2.1145 -1.8248 -1.7219 -1.8517 -1.9221 -2.4047 PE 40:6 -0.1247 0.3184 0.1233 0.1985 -0.4280 -0.2609 -0.5159 0.2303 -0.1134 -0.0548 0.5682 0.0909 0.0366 0.0548 -0.0799 -0.1786 -0.0684 0.4485 0.3071 -0.6562 -0.1916 -0.1229 -0.2826 0.2387 0.3749 0.5751 0.3653 0.6463 0.5693 0.1706 0.5846 -0.0852 0.2827 0.5813 0.2081 0.9373 0.2633 0.4600 0.4021 0.0710 0.0414 0.1535 0.2872 0.0395 -0.1848 0.2428 0.1899 0.1148 0.2760 0.2672 -0.0113 0.2209 0.2003 0.4345 0.4130 PE 40:7 -0.9303 -0.7170 -0.8130 -0.3567 -1.3923 -1.3642 -1.4439 -0.7143 -1.1734 -0.6758 -0.9207 -1.0044 -1.1595 -1.2376 -0.7960 -1.3058 -1.2426 -0.3990 -0.5007 -0.9860 -0.5713 -0.7245 -1.0648 -0.6792 -0.4315 -1.0509 -0.6290 -1.2633 0.0717 -0.2713 -0.3353 -0.5962 -0.5977 -0.7490 -0.5389 -0.6330 -0.6942 -0.3928 -0.7093 -0.8276 -0.5329 -0.4766 -0.7689 -0.6357 -0.5692 -0.6587 -0.3215 -0.7246 -0.6290 -0.8333 -0.4584 -0.7204 -0.7879 -0.5092 -0.9908 PE O-34:2/ PE P-34:1 -1.0753 -0.3753 -0.8295 -0.6487 -0.6252 -1.7168 -0.9658 -1.1157 -1.3075 -1.7442 -1.8373 -0.5936 -0.5327 -1.5152 -1.4394 -1.0809 -1.1751 -2.0335 -1.2671 -0.8064 -0.8054 -1.7931 -0.3780 -1.8857 -1.2489 -1.2753 -1.1287 -1.1380 -1.3629 -0.8694 -1.9436 -1.2096 -1.1484 -0.3358 -2.6655 -1.8427 -1.5545 -1.2722 -1.0789 -1.1354 -1.7209 -1.1722 -0.6000 -0.5573 -0.8573 -0.6213 -1.3649 -1.7736 -1.3655 -0.8920 -1.3245 -1.5327 -0.2116 -1.3223 -2.2841 PE O-36:3/ PE P-36:2 -0.7357 -0.8429 -0.7613 -1.4474 -1.0334 -1.2118 -1.0829 -1.1735 -1.1946 -1.5984 -2.1395 -0.7476 -1.1612 -1.3761 -1.0344 -0.8488 -2.4063 -1.9910 -1.7508 -1.2587 -1.2473 -1.4778 -2.1627 -2.2306 -0.9259 -2.3198 -0.8770 -1.2125 -1.8774 -1.3090 -2.3243 -1.7745 -1.8631 -1.0685 -2.0152 -1.8642 -2.2232 -1.2828 -1.7274 -1.2950 -2.1738 -2.0866 -0.9992 -1.9265 -1.6312 -2.4658 -1.8285 -1.6307 -1.0760 -2.0169 -1.7741 -1.3463 -0.6071 -1.1425 -1.6374 PE O-36:5/PE P-36:4 -0.4932 -0.7572 -0.6999 -1.0396 -0.8282 -0.8416 -0.8773 -0.7929 -1.3970 -0.6843 -0.8427 -0.6375 -1.0534 -0.8755 -0.5044 -0.5915 -1.0080 -0.6560 -0.3377 -0.4850 -0.3161 -0.3440 -0.3121 -0.3949 -0.3214 -0.0973 0.1029 -0.0889 -0.0658 -0.5461 -0.3040 -0.0549 -0.4939 -0.5280 -0.1796 -0.3368 -0.5857 -0.3976 -0.4434 -0.5877 -0.4886 -0.3903 -0.5761 -0.2171 -0.1438 -0.3336 -0.2269 -0.5543 -0.2207 -0.4891 -0.3965 -0.3473 -0.2359 -0.5727 -0.4796 PE O-38:6/ PE P-38:5 0.4170 0.1584 0.2626 0.2054 0.3755 0.1345 0.1642 0.4077 1.0495 0.4537 -0.0080 0.0522 -0.2111 0.3748 0.3220 0.2669 0.5491 1.0779 1.0083 1.0370 1.1472 1.0753 0.8041 1.2005 1.0305 1.3909 1.8697 0.0585 1.5358 0.9209 0.4394 0.9506 1.0548 0.7886 1.1164 1.2341 1.1324 1.0749 1.0132 0.6172 0.8555 0.7873 1.0586 0.7835 0.8626 0.9610 0.9878 0.9239 1.3180 1.1776 0.9674 0.9807 1.2074 0.8014 1.1045 PE O-38:7/PE P-38:6 0.6380 0.3064 0.1941 0.2788 -0.0777 -0.2210 -0.5626 0.3027 0.9077 0.4122 0.4655 0.5386 -0.2096 0.4892 0.4431 0.1116 0.4403 0.7467 0.8004 1.0170 0.7847 0.8730 0.9812 0.8988 0.5787 1.1930 1.6439 2.2237 0.0349 0.1742 2.2390 0.6771 0.4122 0.6681 0.5872 1.2256 1.0627 0.8828 1.2666 0.7362 0.3305 0.6280 0.5994 0.5187 0.5996 0.6627 0.7546 1.1798 1.2288 1.1623 1.2780 0.9466 0.9928 0.9822 1.1189 PE O-40:7 0.7940 -1.3053 0.7078 0.5879 0.5252 0.0373 0.5247 0.7035 0.2686 0.5184 1.1296 0.6062 0.4593 0.3717 0.0495 0.1325 0.0402 0.7784 0.7651 0.2690 -0.6299 -1.2274 -0.4768 0.5649 0.4271 0.5933 -0.1683 0.5519 0.1359 0.3743 0.1492 0.0696 0.2022 0.9176 0.5605 1.2170 0.4349 0.7252 0.3916 0.0415 0.5189 0.2927 0.4708 0.4097 -0.2667 0.7129 0.0220 -0.1337 0.0372 0.0402 -0.0892 0.2880 0.3667 0.4980 0.6620 PE O-40:8 -0.5528 -0.7058 -0.7917 -1.2409 -1.3118 -0.9522 -0.4857 -0.7655 -0.4721 -0.8950 -0.4927 -0.7120 -0.8539 -0.5500 -0.7293 -0.8671 -0.9102 -0.6922 -0.5079 -0.4072 -0.6390 -0.5509 -0.4039 -0.6527 -0.6523 -0.5763 -0.5197 -0.1687 -0.2649 -0.6211 -0.3320 -0.6578 -0.8469 -0.6147 -0.6635 -0.4195 -0.5686 -0.5037 -0.5728 -0.6532 -0.7193 -0.5538 -0.8111 -0.5372 -0.8206 -0.7435 -0.4574 -0.3771 -0.3638 -0.5456 -0.4001 -0.4958 -0.5193 -0.4044 -0.6256 PE O-40:9/ PE P-40:8 -0.0566 -0.2039 -0.3702 -0.7900 0.1467 -0.6930 -0.8948 -0.2395 -0.0790 -0.1416 -0.5782 -0.4241 -0.6111 -0.1093 -0.1678 -0.2823 -0.0649 0.1499 0.0548 0.0899 0.2773 0.2562 0.2601 0.3031 0.1266 0.4394 0.5250 0.5339 0.3263 -0.3847 0.7330 0.0950 0.1921 -0.0727 0.1375 0.3358 0.3631 0.1277 0.2650 0.0520 -0.1207 -0.0772 0.1500 -0.0771 -0.0317 0.1198 0.1924 0.1092 0.2880 0.5166 0.3959 0.2547 0.2543 0.1237 0.2757 PE O-42:10/ PE P-42:9 -1.3263 -1.2894 -1.4272 -0.6571 -1.2759 -1.9583 -0.8782 -1.3612 -2.2264 -1.4980 -1.6408 -1.3150 -1.2438 -1.2285 -1.3165 -1.2695 -1.1888 -1.1589 -0.5959 -1.0494 -0.8047 -0.6111 -1.0025 -1.0552 -0.7438 -1.3700 -1.6443 -0.6744 -0.7263 -0.6095 -1.5984 -0.5282 -0.8436 -1.1327 -0.8695 -1.2399 -0.8140 -0.7877 -1.1791 -0.7279 -0.8563 -0.7616 -0.9133 -0.5863 -0.8951 -0.6413 -0.5063 -1.1877 -0.9585 -0.9302 -0.8081 -1.2060 -0.9379 -1.1668 -1.0462 PE P-40:6 -0.2045 -0.4210 -0.5321 -0.2841 -0.2022 -0.6076 -0.2271 -0.3620 -0.4614 -0.4701 -0.2924 -0.4301 -0.5086 -0.1085 -0.2411 -0.2621 -0.4652 -0.4557 -0.3332 -0.2492 -0.3985 -0.2864 -0.3194 -0.3684 -0.3443 -2.0694 -0.9269 -0.3390 -0.4674 -0.2777 -0.5986 -0.6576 -0.5509 -0.4304 -0.5067 -0.2998 -0.5660 -0.4916 -0.4014 -0.4977 -0.4602 -0.3798 -0.5291 -0.6222 -0.7775 -0.6574 -0.3615 -0.4130 -0.2494 -0.2983 -1.0882 -0.2744 -0.3484 -0.1634 -0.5966 PE P-40:7 0.0476 0.1962 0.0035 -0.2895 0.1095 -0.3474 0.2697 0.1317 0.3358 0.0766 0.1644 0.1279 0.1612 0.3287 0.1674 0.0439 -0.2201 0.2223 -0.2177 -0.1294 0.1220 0.1818 0.0777 0.3603 0.1174 0.2514 0.0371 0.2500 0.1765 0.3752 0.1620 0.0439 -0.0113 0.2746 0.0871 0.3936 -0.0215 0.1261 0.0526 -0.0966 0.0400 0.0235 0.0266 0.0832 -0.0537 -0.0780 0.0276 0.2943 0.3044 0.0060 0.0944 0.1806 0.2300 0.3367 0.1032 PG 34:1 -1.0040 -1.4772 -1.4698 -1.2602 -1.3165 -1.4785 -1.1481 -1.3827 -1.2666 -1.3150 -0.9000 -1.2222 -1.0249 -1.4889 -1.3655 -1.4369 -1.5369 -1.5283 -0.9785 -1.4774 -1.3310 -1.3245 -1.0245 -1.5477 -1.3352 -1.2000 -1.3943 -1.1816 -1.2918 -1.1020 -1.2814 -1.3212 -1.2209 -0.9357 -1.1963 -0.9490 -1.2864 -1.0270 -1.3783 -1.0017 -1.4157 -1.3274 -1.3219 -1.3052 -1.4908 -1.3809 -0.9116 -1.2485 -1.0488 -1.2040 -1.2455 -1.4271 -1.3350 -1.1364 -1.3276 Phenylacetylglutamine 0.6199 0.7931 0.3275 1.2409 0.7915 1.4581 0.2240 0.0515 1.0548 -0.2246 1.1383 0.4849 0.7052 0.8309 0.8639 -0.3988 0.4208 1.0318 -0.3353 -0.0144 0.6481 -0.3138 0.1769 0.4108 -0.3705 0.5800 0.7328 -0.9939 0.5477 0.0337 -0.9901 -0.1671 0.6165 0.6865 0.6186 0.3835 -0.2747 -0.2008 -0.1625 0.0428 0.5579 0.3005 0.4206 0.5976 0.5986 -0.0033 0.1505 -0.5179 0.3412 0.4749 -0.0896 -0.1429 0.0736 -0.4368 0.6321 0.4832 -0.2875 Phosphate 0.7701 0.9283 0.8319 1.0498 0.9192 1.0635 0.8128 1.0625 0.7620 -0.3847 0.9833 1.1612 0.9795 1.0396 1.0840 0.8974 0.9982 0.1748 0.9583 0.9210 0.8556 0.9771 0.8452 1.3942 0.8609 -0.0604 -0.2017 0.9228 0.2862 0.8619 1.1477 0.6842 1.2593 0.9229 0.9258 0.8962 1.1325 1.0791 1.2725 1.3780 1.0853 1.3391 0.1990 1.0832 0.7573 1.0301 1.0135 1.3000 1.0240 1.0326 1.1029 1.3547 1.2520 1.3692 1.2924 0.0572 1.1229 Phosphoenolpyruvic acid 1.3065 1.0390 1.0125 1.4215 0.9920 1.2802 1.8807 1.4243 1.3059 1.5154 1.6685 1.6048 1.1182 0.8569 1.1668 1.4927 1.0533 0.2339 1.2538 1.2786 1.2438 0.9095 1.3404 0.6952 1.6433 1.0168 1.0949 1.6963 1.1170 1.0760 1.3045 0.6435 1.2915 0.7705 0.6604 0.9648 1.1024 1.4488 1.1800 1.3583 1.4601 1.0108 1.5134 1.0472 0.1862 1.6161 1.2715 0.9052 1.1341 1.3807 1.6546 0.7776 0.8644 1.7025 0.2944 1.0174 1.3511 Phosphorylcholine 1.1074 1.1287 1.0717 1.3740 1.0020 0.8000 1.3769 1.2446 1.1188 1.2710 1.0463 1.3556 1.1626 1.2900 1.2224 0.9661 1.1301 1.0787 1.1923 1.1669 1.1922 1.3448 1.1252 1.4856 0.8059 1.2906 0.4190 0.9865 1.1832 1.0720 1.4556 1.1225 1.0334 0.9261 1.2766 1.1626 1.2874 1.1947 1.1506 1.2293 1.1788 1.3574 1.0973 1.1686 1.0294 1.1622 1.2703 1.0945 1.3092 1.2127 1.3028 1.0680 1.0447 1.2190 1.3156 1.1627 1.1579 PI 32:0 -3.1814 -3.6144 -2.6988 -2.3265 -2.4308 -2.6608 -3.2822 -1.9952 -4.0304 -2.5078 -3.4445 -2.7659 -1.8583 -2.9586 -2.9138 -3.4012 -2.6695 -2.9799 -2.3366 -2.8033 -2.7212 -4.0119 -3.5904 -2.5433 -1.8129 -2.3283 -2.1850 -2.9673 -2.6144 -3.4879 -2.5809 -2.3685 -3.3768 -1.8373 -2.5292 -2.5421 -2.6176 -2.5336 -2.3327 -3.2794 -2.5763 -2.5961 -2.2781 -3.1063 -3.3193 -2.1219 -3.2600 -3.1709 -3.3851 -2.9345 -3.0141 -2.4387 -3.0174 -3.2608 -3.2869 PI 34:1 -1.4194 -0.7921 -1.0322 -0.8634 -1.0866 -1.2501 -1.1415 -1.1027 -1.2139 -1.0358 -1.0809 -1.2302 -0.7131 -1.1329 -0.9123 -1.0330 -1.2275 -1.2315 -1.2159 -1.2256 -1.1453 -1.2040 -0.5390 -1.1856 -1.1621 -1.2420 -1.0889 -1.2687 -1.1908 -0.9741 -1.1141 -1.3883 -0.8355 -1.1057 -1.5767 -1.2961 -1.3250 -1.4137 -1.3531 -0.9867 -1.0574 -2.0705 -0.9188 -1.4409 -1.1842 -1.1786 -1.2142 -0.9209 -1.2016 -1.1896 -1.3543 -1.2630 -1.0089 -0.7967 -1.4700 PI 34:2 -2.1757 -1.6923 -1.6756 -1.9464 -1.7454 -1.9656 -1.8506 -1.7520 -2.1003 -1.6830 -2.0011 -1.9685 -1.7565 -2.1792 -1.9321 -2.0371 -1.8883 -2.0670 -2.3391 -1.8969 -2.1788 -1.9302 -1.6817 -2.1337 -1.8864 -3.3930 -2.0749 -2.0543 -2.1232 -1.7742 -2.2008 -2.2000 -1.5685 -1.8503 -2.3431 -2.1556 -3.2853 -2.4569 -1.6148 -2.0811 -1.5300 -2.3512 -1.8589 -2.1510 -2.2073 -2.1205 -2.6331 -1.7950 -2.1569 -2.2961 -1.9679 -2.2841 -1.8023 -1.8017 -2.1622 PI 36:3 -2.0686 -1.6704 -1.9599 -2.6232 -2.3520 -2.3137 -1.7637 -2.2307 -2.0641 -1.8852 -2.3025 -2.1390 -1.9627 -1.9725 -1.9900 -2.1780 -2.1199 -2.0047 -1.9309 -1.8287 -1.7946 -1.9276 -1.7762 -2.0285 -1.6881 -2.0331 -1.5714 -1.4627 -2.3932 -1.3960 -1.7811 -2.0799 -1.8130 -1.5237 -2.4663 -1.9856 -2.3279 -2.0863 -1.4529 -1.8964 -1.9811 -2.2054 -1.7992 -1.9399 -2.1030 -2.1635 -1.9986 -1.5158 -1.7547 -1.7606 -2.0125 -1.9005 -1.9627 -1.8422 -1.9404 Pipecolinic acid 2.6202 2.5709 2.4358 2.5945 2.6233 2.5541 2.5793 2.6676 2.6522 2.8112 2.5402 2.6227 2.5298 2.5283 2.3112 2.8007 2.5498 2.5917 2.6749 2.8037 2.6960 2.8291 2.9385 2.8402 2.7417 2.8936 2.7699 2.7550 2.8205 2.7824 2.7173 2.5495 2.9258 2.6027 2.6662 2.3600 2.6674 2.7844 2.8882 2.7241 2.7513 2.6590 2.6323 2.4239 2.5146 2.7926 2.6699 2.9963 2.7937 2.6851 2.8140 2.7663 2.7194 2.6944 2.6738 2.7975 2.7016 Piperidine 2.1105 2.0451 1.9686 2.1219 2.1847 2.0032 2.0708 2.1051 2.1252 2.2031 2.0102 2.0708 2.0399 2.1532 2.0335 2.1863 2.0438 2.1666 2.1907 2.3373 2.2457 2.3382 2.3576 2.3075 2.1191 2.3758 2.2858 2.2053 2.3241 2.1858 2.1680 2.2127 2.4186 2.0262 2.1934 1.9863 2.2392 2.3127 2.3812 2.2596 2.2197 2.2602 2.0317 2.0326 2.2387 2.1741 2.1174 2.4865 2.2846 2.1608 2.2937 2.3081 2.2564 2.1520 2.1358 2.2096 2.1501 Proline 2.8204 2.8406 2.7381 2.9757 2.5742 2.8980 2.9613 2.9503 3.1077 3.1710 2.6750 2.8228 2.9187 3.1015 2.5458 3.1187 2.7691 3.0178 2.9076 3.1847 2.9990 3.1982 3.3490 2.9501 2.8320 3.3846 3.0131 2.9857 3.1784 3.1222 3.1269 2.7529 3.1135 3.0292 3.0221 2.5832 2.9816 3.0322 3.2118 3.0578 2.9278 3.1095 2.7531 2.8197 2.8765 2.9173 2.8669 3.5305 2.8296 2.9266 3.1262 3.1931 2.5512 2.9662 2.8730 3.2189 2.7626 Propionylcarnitine 1.1082 0.8703 1.5220 1.0061 1.2481 1.1371 0.8943 0.9437 1.4608 1.1151 0.8723 1.2278 0.6341 1.3064 0.9258 1.4413 0.6979 1.0275 0.6907 0.7917 1.1249 1.0807 1.3352 0.9943 1.0755 1.2547 0.9715 0.8630 1.0645 1.3123 1.0149 0.9323 1.7011 1.3020 1.0196 1.1067 1.1186 1.0543 1.2664 1.0374 1.1074 1.0626 1.2262 1.0805 1.3460 0.8232 0.9089 1.1257 1.0458 0.9703 0.8720 1.2692 1.4492 1.0794 1.3471 PS 34:1 -2.0482 -2.2507 -2.3980 -2.8219 -2.5594 -2.5273 -2.8405 -2.4989 -1.8961 -2.2543 -2.1484 -2.4003 -2.2195 -2.2283 -1.9729 -2.2535 -2.8611 -2.3689 -2.1825 -2.2069 -2.2033 -1.8419 -2.1222 -2.1441 -2.0305 -2.1464 -1.7693 -1.5266 -2.6883 -1.6509 -1.4561 -2.5772 -2.3157 -2.0135 -2.3067 -2.0860 -2.2273 -2.3747 -1.9367 -2.0780 -2.7337 -2.2923 -2.0457 -2.3550 -2.1287 -2.0484 -2.2034 -2.2952 -2.2118 -1.5689 -2.2676 -2.0635 -2.0616 -2.1214 -2.0663 PS 34:2;3O -0.9086 -0.7299 -0.9323 -0.5568 -0.6901 -0.8554 -1.0201 -0.7857 -1.1256 -0.5635 -0.8610 -0.7280 -0.9168 -1.0630 -0.8005 -0.7968 -1.0072 -0.8281 -0.7151 -0.6877 -0.7274 -0.9448 -1.0506 -0.7161 -0.5466 -2.0950 -1.2530 -0.6406 -1.3262 -0.2916 -0.7671 -0.9921 -0.7167 -0.7097 -0.8527 -0.8879 -0.8118 -0.9977 -0.9838 -0.7624 -0.9085 -0.7475 -1.0488 -0.8654 -0.4443 -0.8255 -0.5926 -1.0706 -0.7474 -0.9878 -0.8166 -1.0302 -1.0761 -0.8016 -0.9725 PS 36:1 -1.1010 -0.9459 -1.2371 -0.8778 -1.0971 -1.1795 -1.1651 -1.2585 -0.3770 -1.0441 -1.0647 -0.9225 -1.2246 -1.1911 -1.0312 -0.9090 -2.4537 -1.2922 -1.0066 -1.4182 -1.2661 -0.8301 -1.1979 -1.1302 -0.7909 -1.2265 -0.9261 -0.8791 -1.5812 -0.8422 -0.9300 -0.6613 -1.2123 -0.8746 -1.1499 -1.0387 -1.1039 -0.9837 -1.2161 -0.8227 -1.7214 -1.5088 -0.8975 -1.1721 -0.5937 -1.0261 -1.0576 -1.4791 -1.1001 -0.5647 -1.3533 -0.9914 -1.0994 -0.9863 -1.2178 PS 36:2 -1.5169 -1.5027 -1.5924 -1.2322 -1.5127 -1.7791 -1.6519 -1.7343 -1.2132 -1.4106 -1.5445 -1.4969 -1.5857 -1.8603 -1.6305 -1.4575 -2.6003 -1.6713 -1.6747 -1.6608 -1.6870 -1.3377 -1.6545 -2.5337 -1.6916 -1.9843 -1.5780 -1.7125 -2.1202 -1.1875 -1.6386 -1.4251 -1.7354 -1.4303 -1.6853 -1.4497 -1.6168 -1.7476 -1.8526 -1.4029 -1.7889 -1.8266 -1.5348 -1.8185 -1.2546 -1.6287 -1.6675 -1.6778 -1.4613 -1.2092 -2.1429 -2.1605 -1.7913 -1.4708 -2.1733 PS 36:3;3O -2.8356 -1.4666 -3.0372 -1.9661 -2.0117 -2.2006 -2.0745 -2.2321 -2.4427 -1.4437 -1.4505 -3.1313 -1.9206 -2.6070 -1.8232 -1.8452 -2.4091 -3.0325 -2.0174 -2.9383 -2.1241 -2.6694 -1.9419 -2.9954 -2.1602 -1.9380 -2.4372 -2.2039 -3.0559 -1.8999 -2.2873 -2.6566 -2.2763 -1.9197 -2.7911 -1.7473 -1.5267 -2.0657 -1.9114 -3.3184 -1.9236 -2.3245 -1.8231 -1.9823 -2.4600 -1.7731 -2.2281 -1.8688 -2.4264 -2.3526 -3.3881 -2.2864 -1.9859 -2.0646 -1.4266 PS 38:4 -0.9831 -0.7142 -0.7832 -0.7868 -0.5405 -1.1755 -0.6063 -1.2482 -0.7233 -0.8398 -0.7898 -0.8504 -0.9546 -0.4658 -0.7191 -0.8760 -0.9930 -0.5136 -0.7057 -0.3709 -0.6003 -0.8439 -0.4733 -0.8211 -0.8184 -0.3989 -0.6739 -0.4090 -1.2645 -0.5890 -0.4429 -0.4872 -0.8053 -0.5538 -0.7027 -0.2909 -0.8850 -0.4739 -0.6767 -0.5053 -0.5197 -0.7541 -0.7183 -0.5825 -0.7588 -0.5320 -0.6945 -0.4161 -0.6753 -0.7508 -0.3632 -0.7384 -0.5311 -0.5667 -0.5648 PS 40:6 -1.0737 -0.8985 -0.9627 0.0659 -1.4941 -0.4439 -0.6603 -0.9590 -0.1180 -0.9539 -0.9407 -1.0154 -1.0689 -0.8935 -0.8756 -0.8953 -0.9812 -0.5074 -0.4483 -0.4093 -0.2958 -0.6313 -0.5716 -0.5046 -0.2837 -1.6514 -2.4215 -1.5063 -0.4639 0.4086 -1.2962 -0.5422 -0.3549 -0.5355 -0.5339 -0.5372 -0.5151 -0.4546 -0.7582 -0.6507 -0.7085 -0.5084 -0.5868 -0.6950 -0.3324 -0.4857 -0.2075 -0.6780 -0.4125 -0.6078 -0.7017 -0.6851 -0.4911 -0.5946 -0.7606 PS 40:7 -0.7067 -0.4553 -0.5621 -0.5734 -0.5353 -0.7605 -0.5319 -0.8817 -0.8085 -0.7209 -0.7123 -0.7064 -0.5954 -0.6534 -0.4499 -0.7448 -0.7808 -0.5654 -0.5842 -0.5424 -0.5463 -0.8965 -1.3595 -0.4853 -0.6515 -0.4566 -0.7095 -0.5205 -1.2228 -0.3055 -0.6376 -0.5200 -0.6251 -0.4389 -0.7688 -0.6013 -0.5414 -0.6394 -0.7936 -0.5143 -0.4825 -1.2897 -0.6155 -0.6543 -0.6394 -0.4971 -0.5385 -0.6883 -0.6345 -0.6601 -0.5414 -0.8226 -0.5191 -0.3413 -0.4914 PS 40:9 -1.1499 -1.0739 -1.1576 -0.9031 -1.0777 -1.1470 -1.3579 -0.9978 -1.8650 -0.7000 -1.1375 -0.8003 -1.0640 -1.4150 -1.0222 -0.9590 -1.3670 -1.3882 -0.8961 -1.0139 -1.3120 -1.7250 -1.5502 -0.8545 -0.9164 -1.4028 -1.0057 -0.9321 -1.5747 -0.6852 -0.9768 -1.1084 -1.0250 -1.0506 -1.0034 -1.1134 -1.0316 -1.2024 -1.4058 -1.0624 -1.1267 -1.1593 -1.3208 -1.1037 -1.0647 -1.0335 -0.9149 -1.6716 -1.1008 -1.4305 -1.1212 -1.3140 -1.7106 -1.1044 -1.2078 PS 42:9 -0.7988 -0.7664 -0.8321 -0.5184 -0.5032 -0.6686 -0.9437 -0.8730 -0.8599 -0.8158 -0.7422 -0.6760 -0.5633 -0.5074 -0.5901 -0.6997 -0.9130 -0.6041 -0.4435 -0.5301 -0.5915 -0.7722 -0.7004 -0.5920 -0.4916 -0.8172 -0.6930 -0.6679 -1.0806 -0.5464 -0.5647 -0.9090 -0.5640 -0.5778 -0.7774 -0.5412 -0.6851 -0.6710 -0.7980 -0.6252 -0.8577 -0.6087 -0.6979 -1.1350 -0.5265 -0.6385 -0.3423 -0.7147 -0.6863 -0.7011 -0.6985 -0.7957 -0.9499 -0.5484 -0.8323 PS O-38:6/ PS P-38:5 -2.1980 -1.8162 -2.2748 -2.1106 -1.2357 -1.9046 -2.0787 -1.5196 -1.4745 -1.3837 -1.9557 -1.7167 -1.9694 -1.8158 -2.3162 -1.6488 -2.0021 -1.8089 -1.6200 -1.5679 -1.6156 -1.3793 -1.7782 -1.5116 -1.6991 -2.1190 -1.4173 -1.9732 -1.6740 -1.6495 -1.9933 -2.0440 -1.4484 -1.6864 -1.7818 -1.6587 -1.5878 -1.8053 -1.5829 -2.4768 -1.7384 -1.7700 -1.6100 -2.1093 -1.6987 -1.9993 -1.6163 -1.4634 -1.3946 -1.5972 -2.1576 -1.7313 -1.6435 -1.9051 -2.0042 Purine 2.1195 1.9573 2.0382 2.1196 2.2791 1.9238 1.5715 1.8453 2.1663 2.0542 2.1279 1.8835 1.8714 1.9490 2.1430 1.7462 2.1311 1.8557 1.9290 1.8845 1.8884 1.7905 2.0403 2.1975 2.0445 1.7768 2.0119 1.9113 1.8267 1.8434 1.7710 2.1350 1.8874 1.7627 2.0011 1.6349 2.0856 1.9056 1.9321 1.8538 2.0160 1.7798 2.1517 2.0954 2.0714 1.9140 1.8685 1.9337 2.0330 2.0113 1.7558 2.0696 2.3016 1.9889 1.9305 1.8608 1.8677 Putrescine 1.0718 2.0808 1.0570 0.7808 1.9767 1.1399 1.2014 1.2500 0.9440 1.9351 1.3949 1.1028 1.2838 1.0773 0.9471 1.1532 2.0552 2.2403 1.4101 1.2582 0.9110 1.3257 1.9081 1.7144 1.0359 1.4524 0.8004 1.2475 1.2814 1.4245 1.5771 1.0640 1.3724 1.0458 1.0549 0.9211 1.6574 1.2770 1.2572 1.1708 1.2142 1.4368 0.8615 0.9005 1.3903 1.1941 1.8331 1.2657 1.5086 0.9382 0.8366 1.4773 1.4461 1.1380 1.6145 1.3323 1.4585 Pyridoxamine 1.1302 1.1806 1.1215 1.2091 1.0634 1.2858 1.2330 1.0277 1.1626 1.2473 1.2457 1.3279 1.1825 1.2250 1.0501 1.2331 1.2050 1.1619 1.1476 1.2405 1.1408 1.3024 1.3087 1.4390 1.2087 1.1685 1.1648 1.1599 1.2620 1.2570 1.3014 1.1294 1.2670 1.1397 1.2034 1.1320 1.2462 1.3126 1.3939 1.3081 1.3414 1.1526 1.0694 1.2386 1.0780 1.3535 1.2578 1.2599 1.2943 1.1782 1.2767 1.3020 1.2853 1.1963 1.3167 1.2029 1.2526 Pyroglutamic acid 2.6208 2.3040 2.3066 2.5509 2.5680 2.1191 2.3073 2.0393 2.9797 2.4202 2.1494 2.2311 2.8066 2.0240 2.3163 2.1823 2.1941 2.2139 2.0390 2.1554 2.5547 2.4553 2.0969 2.2275 2.0637 2.1411 2.2672 2.2919 1.8852 2.2207 2.0757 2.0582 2.2666 2.6638 2.3052 2.4168 2.2121 2.2918 2.2604 2.2312 2.1966 2.0155 2.4699 2.3101 2.2377 2.2208 2.5179 2.3642 2.2342 2.3341 2.3594 2.2466 2.1789 2.0154 2.0488 2.2556 2.1654 SHexCer 34:1;2O -0.6802 -0.7981 -0.7692 -0.6854 -0.7122 -0.6661 -0.7022 -0.8723 -0.6764 -0.9849 -0.3664 -0.6386 -0.5525 -0.6126 -0.9212 -0.7309 -0.8445 -0.8754 -0.9234 -0.6384 -0.7148 -0.8192 -0.8132 -0.5332 -0.7825 -0.8850 -0.9765 -1.0937 -0.6586 -0.7394 -0.6975 -0.6349 -0.6671 -0.8687 -0.7233 -0.6532 -0.9375 -0.6211 -0.9128 -0.8377 -0.8326 -0.9022 -1.0058 -1.2009 -0.5152 -0.9184 -0.6656 -0.7246 -0.5813 -0.6420 -1.0085 -0.7157 -0.6422 -0.7249 -0.6813 SM 20:2;3O -2.6596 -1.7827 -2.4757 -1.3987 -2.0960 -2.1919 -3.6486 -2.5978 -1.9923 -2.0984 -2.8892 -2.2108 -2.3755 -3.2714 -2.9000 -3.0664 -0.9074 -1.9084 -1.5050 -1.2904 -1.0629 -1.4626 -1.1991 -1.4111 -2.8785 -1.1375 -2.2503 -2.2942 -1.4368 -1.9964 -1.6476 -1.2017 -0.5796 -2.3926 -1.8634 -2.5026 -0.3917 -1.5630 -1.4516 -0.3941 -2.7009 -2.2221 -2.2841 -1.1448 -1.8886 -1.8212 -0.0675 -1.3266 -0.8463 -1.1636 -1.0777 -2.6789 -2.2430 -3.6456 -2.2348 SM 32:0;2O -0.9431 -1.2361 -1.2336 -1.1024 -1.1425 -1.3928 -1.0568 -1.2639 -1.2409 -0.9939 -1.1648 -1.0934 -0.9820 -1.2189 -1.2575 -1.3617 -1.1490 -1.2942 -1.1897 -1.1023 -1.0943 -1.1563 -1.0328 -1.1657 -1.3687 -1.5488 -1.4604 -1.1248 -1.0691 -1.0988 -1.1322 -1.2362 -1.0716 -1.1312 -1.1861 -1.2891 -1.1342 -1.1497 -1.1575 -1.1781 -1.1641 -1.0825 -1.2657 -1.1807 -1.1710 -1.1443 -0.9175 -1.1892 -0.9647 -1.0607 -1.1604 -1.2236 -1.1082 -1.2370 -1.1294 SM 32:1;2O 0.3697 0.1497 0.1893 0.2209 0.1308 0.1155 0.4735 0.1405 0.2307 0.2397 0.3038 0.2432 0.2624 0.2019 0.1693 0.0933 0.2155 0.1251 0.2648 0.2167 0.2642 0.1572 0.1067 0.0986 0.1337 0.0966 -0.0567 0.1614 0.1219 0.2765 0.1344 0.1391 0.1731 0.1638 0.1541 0.1102 0.2385 0.2075 0.1312 0.1908 0.0768 0.1100 0.0672 0.2581 0.1370 0.2625 0.4207 0.0985 0.2039 0.2641 0.2593 0.1761 0.2281 0.1636 0.1368 SM 34:0;2O -0.1506 -0.2581 -0.4443 -0.2913 -0.2828 -0.6488 -0.3957 -0.4365 -0.5237 -0.2399 -0.3939 -0.3023 -0.1050 -0.3507 -0.3680 -0.4255 -0.3816 -0.3350 -0.4587 -0.4213 -0.2055 -0.1768 -0.2640 -0.8932 -0.3459 -0.3311 -0.5800 -0.1346 -0.1838 -0.3510 -0.3009 -0.4275 -0.4750 -0.4379 -0.3346 -0.2656 -0.6658 -0.2574 -0.3797 -0.2045 -0.4309 -0.3011 -0.3224 -0.2834 -0.5572 -0.3185 -0.1304 -0.5569 -0.2458 -0.2907 -0.1155 -0.2726 -0.2692 -0.3381 -0.4649 SM 34:1;2O 1.6897 1.7331 1.5597 1.2377 1.2311 0.9861 1.4041 1.4727 1.1178 1.5492 1.6671 1.4429 1.1050 1.0640 1.1858 1.1694 0.8760 1.5464 1.3475 1.4126 -0.7229 -0.7759 1.8079 1.5549 -0.5443 1.3139 1.0143 1.3894 1.1696 1.4841 0.8551 1.2313 1.0644 1.2902 1.4352 1.3193 -0.8644 1.5743 -0.1715 1.4089 1.3914 1.4356 1.1890 0.7755 1.1748 1.5917 1.4236 0.9524 -0.1551 1.3105 1.4891 1.2424 -0.9645 1.4588 1.1313 SM 34:1;3O 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0.0310 0.1530 0.1125 0.1256 0.1716 -0.0630 0.2782 0.1381 0.0412 0.1341 0.2189 0.2039 0.1098 0.1341 0.2502 0.1184 0.1021 -0.0329 0.1437 0.0337 0.1665 -0.0035 0.0567 -0.0452 0.0780 0.1276 0.0947 0.2058 0.1154 0.2005 0.2810 0.0886 0.1450 0.0513 SM 36:1;3O -0.6275 -0.5716 -0.5943 -0.4729 -0.2252 -1.3494 -0.8180 -0.6218 -0.9298 -1.0425 -0.9260 -0.7903 -0.4028 -0.6732 -0.9534 -0.6206 -0.4782 -0.5848 -0.2368 -0.7415 -0.8744 -0.5720 -0.0382 -0.6619 -0.7057 -0.4825 -0.9578 -0.6157 -0.2750 -0.5238 -0.4442 -0.6645 -0.0330 -0.7092 -0.8814 -0.8096 -0.4375 -0.4512 -0.3710 -0.5730 -0.2736 -0.6275 -0.5133 -0.4171 -0.5266 -0.4742 -0.3146 -0.4627 -0.5932 -0.4198 -0.4304 -1.0821 -0.4068 -0.3964 -0.6288 SM 36:2;2O 0.1007 0.0119 -0.2975 0.1251 -0.0924 -0.1129 0.0862 0.1373 0.0825 0.1790 0.0555 -0.0072 0.1269 -0.0719 0.0026 -0.1105 -0.0660 -0.0141 0.0057 0.1545 0.0602 -0.0325 -0.1874 -0.0951 -0.0496 -0.0715 -0.3661 0.0624 -0.1122 0.1541 -0.0705 -0.0707 0.0295 0.0564 -0.0742 -0.0504 -0.0137 0.0004 -0.0775 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-1.8619 -1.3281 -2.4475 -3.2220 -1.5856 -2.9404 -1.6312 -2.9793 -3.5571 -2.6411 -2.1971 -2.5296 -2.5035 -2.2696 -2.3461 -2.1737 -3.5373 -2.4088 -3.7320 -2.3239 -2.4532 -2.1174 -2.1648 -2.7088 -1.8352 -2.0901 -3.6990 -3.2663 -2.4014 -2.1226 -2.1480 -2.8830 -3.5293 -3.3280 -3.5219 -3.2904 -2.7655 -3.3527 -1.0595 -3.1948 -1.4931 -3.0769 -2.7978 -3.2460 -1.8725 -1.8665 -2.4852 SM 40:2;2O -0.0400 -0.1128 -0.3273 -0.0476 -0.1505 -0.3143 -0.0132 -0.0940 -0.1554 -0.2183 -0.0699 -0.0938 -0.0381 0.0270 -0.1657 -0.1674 -0.2787 -0.1123 -0.1221 0.0121 -0.0136 -0.1345 -0.2866 -0.1153 -0.2315 -0.0844 -0.4531 -0.0181 -0.1408 -0.0601 -0.0623 -0.1992 -0.1200 -0.1390 -0.0725 -0.0054 -0.1088 -0.1072 -0.2543 -0.0293 -0.2415 -0.1281 -0.1731 -0.2332 -0.2286 0.0073 0.2287 -0.1238 -0.1408 -0.1740 -0.0515 -0.0264 -0.1003 0.0536 -0.2519 SM 40:3;2O -0.8487 -1.2813 -0.9390 -0.9245 -0.9777 -1.0909 -0.7594 -0.7241 -1.0903 -1.0589 -0.9812 -1.0896 -0.8039 -0.8214 -1.1185 -1.1238 -1.1428 -0.9919 -1.1831 -0.7378 -1.0271 -0.9584 -1.1110 -1.0303 -0.9127 -1.1098 -1.5941 -1.1006 -1.1019 -0.8077 -0.9402 -1.2088 -0.9519 -0.9516 -0.7918 -0.9481 -0.8209 -1.0378 -1.1857 -1.0339 -0.8635 -0.9100 -1.1923 -0.9565 -1.0051 -1.0281 -1.0178 -0.9443 -0.8156 -1.0800 -0.8820 -1.0417 -1.0485 -0.8884 -1.3117 SM 40:4;2O -1.3086 -1.2675 -1.6033 -1.5810 -1.3367 -1.0785 -1.6206 -1.3475 -1.3763 -1.2897 -1.7263 -1.2737 -1.4993 -1.2788 -1.5448 -1.2101 -1.4802 -1.3442 -1.6104 -1.5352 -1.3082 -1.4930 -1.5659 -1.4307 -1.3895 -1.3978 -1.2535 -1.2447 -1.2281 -1.7072 -1.6703 -1.4729 -1.4723 -1.4184 -1.2734 -1.1459 -1.4669 -1.2919 -1.4253 -1.3795 -1.5296 -1.7137 -1.3368 -1.2661 -1.9791 -1.4243 -1.2667 -1.3415 -1.5218 -1.2503 -1.8021 -1.1567 -1.2277 -1.2124 -1.6021 SM 40:5;2O -1.2113 -1.1385 -1.8221 -1.2930 -1.4481 -1.6336 -1.5108 -1.1565 -1.2095 -1.1072 -1.3230 -1.1976 -1.2832 -1.4148 -1.1001 -1.3106 -1.6007 -1.3438 -2.2290 -1.2003 -1.6922 -1.7315 -1.6503 -1.2551 -1.4444 -1.3532 -1.6665 -1.1486 -1.7378 -1.1263 -1.7730 -1.5214 -1.5189 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0.5782 0.5337 0.6291 0.4765 SM 42:3;2O 0.2116 0.0135 0.0788 0.1874 0.2194 -0.0500 0.2322 0.3135 0.0114 -0.1461 0.2687 0.0943 0.3323 0.3218 0.0219 0.0609 0.0078 0.2907 0.0945 0.3075 0.2279 0.1894 0.1144 0.1248 0.2158 0.0635 -0.1123 0.1119 0.1410 0.3170 0.2584 0.1338 0.2428 0.1615 0.2179 0.3020 0.2704 0.1340 0.0691 0.2018 0.2486 0.3771 -0.0612 0.1065 0.1456 0.1698 0.2537 0.2216 0.3787 0.0400 0.2498 0.1068 0.1074 0.2704 0.0961 SM 42:5;2O -1.0898 -1.8484 -1.8815 -1.5680 -1.6612 -1.7026 -1.5545 -2.0425 -1.6735 -1.6909 -1.4253 -1.4141 -2.4246 -1.8916 -2.1107 -1.4391 -1.8507 -1.9989 -1.5683 -1.8128 -1.6324 -1.5284 -1.9354 -1.5179 -1.8113 -1.1228 -2.2977 -1.6512 -1.8070 -1.7513 -1.6638 -1.2703 -1.3235 -1.7514 -1.7035 -1.8561 -2.0051 -2.2363 -1.7842 -1.1923 -1.4170 -1.5936 -1.6417 -1.5726 -1.1771 -1.5905 -1.0461 -2.0239 -1.6974 -1.0734 -1.2858 -1.3230 -3.6385 -1.9780 -1.9189 SM 42:6;3O -0.2545 0.0069 -0.2688 -0.3601 -0.3031 -0.2317 0.2406 0.0747 -0.0000 0.0737 -0.1957 -0.2043 -0.1319 -0.0173 -0.2062 -0.0254 -0.2762 -0.2717 0.0878 -0.1815 -0.1758 0.0406 -0.0097 -0.1286 -0.3567 -0.2032 -0.4441 0.0661 0.0853 -0.1237 -0.0263 -0.0137 -0.0244 -0.1934 -0.3980 -0.1639 0.0224 -0.2331 -0.0740 -0.3000 -0.1251 -0.2080 -0.0674 -0.0897 -0.1492 -0.1540 0.0594 -0.0362 -0.1721 -0.1496 -0.1596 -0.3178 -0.0940 -0.0403 -0.3562 SM 44:3;2O -3.4803 -2.7781 -2.9658 -2.3087 -2.3357 -2.7001 -3.5056 -2.2721 -2.8571 -3.2406 -3.6683 -3.1245 -2.9776 -2.0673 -3.2618 -2.6247 -3.3187 -2.5910 -3.0403 -2.3542 -2.6799 -2.4745 -2.8373 -2.6999 -2.3148 -2.4842 -3.8123 -2.8273 -2.6353 -2.8411 -2.2315 -3.0163 -2.2795 -2.2904 -2.6751 -2.2112 -2.6185 -3.0293 -2.8872 -2.3735 -2.1792 -2.2172 -3.5194 -2.6111 -2.9997 -2.0764 -2.0126 -3.1877 -3.5433 -3.2455 -2.0109 -2.3852 -2.8354 -2.2542 -2.9594 SM 44:5;2O -0.2213 -0.3937 -0.4080 -0.3036 -0.2356 -0.4404 -0.2669 -0.2661 -0.4579 -0.5088 -0.1833 -0.2945 -0.1972 -0.0696 -0.2345 -0.4083 -0.4691 -0.2227 -0.3411 -0.2524 -0.1368 -0.3520 -0.4167 -0.1783 -0.2504 -0.3723 -0.4356 -0.2685 -0.3056 -0.1847 -0.2496 -0.4209 -0.2196 -0.3199 -0.3059 -0.1903 -0.2836 -0.2944 -0.3759 -0.3053 -0.1921 -0.3079 -0.5285 -0.2960 -0.3126 -0.1665 -0.2175 -0.2838 -0.1809 -0.3889 -0.3451 -0.1978 -0.2670 -0.0630 -0.3446 SM 44:6;2O -0.5856 -0.8538 -0.8093 -0.7155 -0.6510 -0.8332 -0.6647 -0.5068 -0.8530 -0.9020 -0.5443 -0.7304 -0.6102 -0.5657 -0.5767 -0.8306 -0.8168 -0.6237 -0.9363 -0.6387 -0.6664 -0.8120 -0.8801 -0.6166 -0.6322 -2.0515 -0.9304 -0.8531 -0.8876 -0.5102 -0.8052 -1.0955 -0.7064 -0.8174 -0.6388 -0.6559 -0.5721 -0.7448 -0.7484 -1.3420 -0.5797 -0.5844 -0.9895 -0.7884 -0.8310 -1.0807 -0.7821 -0.6373 -0.4781 -0.8552 -0.8378 -0.7521 -0.7909 -0.4775 -0.8269 SM 46:5;2O -0.1284 -0.2977 -0.3506 -0.2817 -0.1902 -0.3329 -0.0915 -0.3159 -0.3594 -0.4776 0.0260 -0.2513 0.0189 0.0237 -0.0918 -0.5178 -0.3181 -0.0843 -0.1971 0.1153 0.0483 -0.1558 -0.2350 -0.1160 -0.2158 -1.6264 -0.5752 -0.2643 -0.2662 -0.0296 0.0256 -0.6448 -0.0484 -0.1599 -0.2205 -0.0838 -0.1508 -0.0672 -0.3454 -0.1555 -0.2356 -0.1888 -0.7127 -0.4471 -0.4073 -0.1256 0.0078 -0.1634 -0.0184 -0.1742 -0.1628 -0.1815 -0.2045 0.0109 -0.1967 SM 46:6;2O -0.6347 -1.1053 -1.0449 -0.7587 -2.1113 -0.7172 -0.6435 -1.0357 -0.8157 -0.9763 -1.0288 -0.7977 -0.8562 -0.5193 -0.6558 -1.1148 -0.9193 -0.7877 -0.6506 -0.6626 -0.4232 -0.8805 -1.0066 -0.6717 -0.6255 -0.8400 -0.9721 -0.9615 -0.8034 -0.3331 -0.6538 -1.0114 -0.8102 -0.7349 -0.7854 -0.5900 -0.4932 -0.9813 -1.0673 -0.7164 -0.8959 -0.7110 -1.2278 -1.1632 -1.0035 -1.0669 -0.9350 -0.7156 -0.7221 -0.8540 -0.8052 -0.5612 -0.7856 -0.6277 -1.2338 SM 46:7;2O -1.3508 -1.6169 -1.4450 -1.2087 -1.1645 -1.4748 -1.0635 -1.1258 -1.3356 -1.1583 -1.2265 -1.0957 -0.8603 -1.0410 -1.4524 -1.5441 -1.7599 -1.0887 -1.3510 -1.1433 -1.3605 -1.1950 -1.6559 -1.5463 -1.3177 -1.5074 -1.7180 -1.2648 -1.7675 -1.0286 -0.9415 -1.4827 -1.0965 -1.2830 -1.2242 -1.5260 -1.3082 -1.0578 -1.1942 -1.3788 -1.0831 -1.6123 -1.5460 -1.6017 -1.3117 -1.0101 -1.3235 -1.1628 -1.0659 -1.4018 -1.5006 -1.3598 -1.1692 -1.0804 -1.3227 SM 48:5;2O -0.5710 -0.7407 -0.6711 -0.5104 -0.7490 -0.8652 -0.4597 -0.6224 -1.1305 -0.9612 -0.3361 -0.6615 -0.1745 -0.2844 -0.6266 -0.7182 -0.8306 -0.4604 -0.6301 -0.2099 -0.3706 -0.3827 -0.6325 -0.5926 -0.5944 -0.6341 -1.1434 -0.4054 -0.7531 -0.2866 -0.0235 -0.5730 -0.2542 -0.4432 -0.6197 -0.3163 -0.4584 -0.3908 -0.7241 -0.5793 -0.5089 -0.5801 -0.7950 -0.9907 -0.7057 -0.4683 -0.2824 -0.3622 -0.2451 -0.5126 -0.3902 -0.6241 -0.4512 -0.3830 -0.5368 Spermidine -0.7173 0.0183 -0.1136 -0.1362 0.3638 0.9254 0.6008 0.5777 0.2293 1.2784 1.1844 0.7457 -0.1297 0.4672 -1.4576 -1.3079 -0.3986 -0.8760 0.1328 0.0471 -0.6007 -0.1682 -0.0768 0.1496 -0.1084 1.1955 -0.1194 0.3938 -0.0439 -0.6365 -0.2249 0.3509 -1.2586 -0.3584 -0.2918 -0.1582 -0.2995 0.7274 -0.1307 -0.6077 1.0272 0.8897 -1.1152 -1.2251 -0.3775 1.0945 0.2393 -0.0369 1.1306 -0.9674 1.4482 1.1571 1.1605 -1.6489 0.6577 0.5031 0.8862 Spermine 2.6649 2.8562 2.8687 2.6439 2.8180 3.2674 3.0021 2.7226 2.7566 3.1169 2.8712 2.9608 2.7708 2.8117 2.6796 2.5353 2.6087 2.9109 2.9896 3.0683 2.8509 2.9749 2.9486 3.1313 2.7837 3.0018 2.6440 2.8107 2.8265 2.7148 2.7987 3.0043 2.8850 2.6971 2.6477 2.6554 2.6980 3.1574 3.0608 2.8464 2.9825 3.1188 2.5880 2.8443 2.6769 2.8607 2.9122 3.0569 3.1916 2.9976 3.0706 3.0256 3.1806 2.8439 3.1286 2.8573 3.1747 Succinic acid 2.3208 2.2938 2.3713 2.2991 2.5228 2.2451 2.2610 2.0750 2.3392 2.3098 2.3072 2.3219 2.2749 2.1720 2.1842 2.2042 2.0459 2.3049 2.2233 2.1368 2.3371 2.3396 2.3340 2.5127 2.2880 2.1916 2.0090 2.0595 2.0455 2.4206 2.2785 2.0062 2.3628 2.1551 2.0592 2.2848 2.1315 2.4869 2.1408 2.4445 2.7921 2.2543 2.1842 2.3993 2.2303 2.1980 2.3444 2.1900 2.6589 2.3980 2.3817 2.2388 2.4618 2.2599 2.2009 2.1330 2.4026 Sucrose 0.5912 0.6749 0.3929 0.3984 0.5764 0.8298 0.6838 1.5444 1.1990 0.8636 0.9777 0.7701 1.2466 1.0382 0.5280 0.7292 0.2485 1.1446 -0.1567 0.4111 0.5470 1.2595 1.0504 0.9851 0.8280 0.6120 1.4645 0.6035 0.6890 0.6185 1.2362 0.8832 0.0598 0.4040 0.8908 0.6094 0.4068 0.8357 0.4699 0.6425 0.7726 0.1603 0.9416 0.7157 0.6677 0.5058 0.3695 0.5195 0.5496 0.8483 0.5337 0.7489 0.8616 0.5598 0.8389 0.4148 0.3894 Targinine -0.4880 1.3157 1.2114 0.9036 0.8664 1.5340 1.4653 1.4309 1.2598 1.5942 0.8070 1.2259 1.2615 1.2593 0.9983 1.6689 0.7734 1.4221 1.5531 1.5959 1.5977 1.7158 1.8939 1.8439 1.4896 1.8341 1.2442 1.4393 1.5915 1.3641 1.7776 0.9216 1.3673 1.5040 1.0889 0.9294 1.1573 1.4134 1.4850 1.5030 1.3067 1.8298 0.8209 0.8263 1.1688 1.0428 1.0020 1.8724 1.2791 1.4437 1.5533 1.1317 1.0824 1.3553 1.2789 1.5684 1.2477 Taurine 2.1752 2.3094 2.2251 2.3508 1.9838 2.0425 2.1434 2.0542 1.8792 2.1006 1.8405 2.0337 2.1790 2.1366 2.1273 2.2663 2.1878 2.2421 2.0089 2.1812 2.0392 2.1424 2.1897 2.3552 2.0253 1.9465 2.1069 2.2119 2.3637 2.0978 2.2759 1.9445 2.5578 2.3335 2.2407 1.9407 2.1361 2.1463 2.1365 2.2767 2.1257 2.3078 2.0323 2.2461 2.2761 2.4439 2.1970 2.0408 1.8766 2.1205 1.9910 2.0358 2.0700 2.1864 2.1576 2.1974 2.2475 Trehalose 0.8286 0.6484 0.5224 0.6232 0.9723 1.1652 0.5936 1.7476 -0.3560 1.0446 1.2829 0.6242 1.7214 0.5681 0.5142 0.7810 -0.8260 1.7459 0.0891 0.3776 0.9287 1.6363 1.2200 0.8104 0.9899 0.8084 1.4169 1.6675 2.1560 0.7459 0.9452 0.6148 1.0481 0.7521 1.1191 0.9651 0.2801 1.1541 0.4633 0.7169 0.8289 0.3049 1.0133 1.1433 1.3596 1.3323 0.6573 0.8632 -0.4591 1.2199 0.8477 0.5852 1.4464 1.0764 1.1390 0.2833 0.7849 Trimethylamine N-oxide 1.8990 2.1406 1.6046 1.6719 2.1332 1.7241 1.6069 1.8747 1.8193 1.6699 2.2749 1.2138 1.2131 1.5115 1.6963 1.6476 1.4983 1.3215 1.5925 1.2268 1.4839 1.6323 1.6285 2.0674 1.7176 1.9520 1.6489 1.8156 1.9697 1.5002 1.7011 1.5403 2.1957 1.8573 2.3242 1.5402 1.6546 2.0574 1.6676 1.5663 2.2257 1.7953 1.6261 1.4719 1.9432 1.5133 1.5748 1.9560 2.0122 2.0375 1.6206 1.5583 1.4384 2.1130 1.8804 2.0761 1.7895 Tyramine 0.3708 0.5596 0.9599 0.4841 0.9160 0.7841 1.9438 0.0568 1.1025 0.4781 0.1659 0.3595 0.6265 1.2292 0.3546 0.9715 0.5385 0.1134 0.4684 0.1559 0.4320 -0.2674 0.1649 0.3132 0.6097 0.8500 -0.2780 0.0760 0.1568 -1.6830 0.5956 0.9308 0.7934 0.4297 0.0151 1.2133 0.2238 0.4838 0.7982 0.8112 0.6310 0.3369 -0.5578 0.4184 0.3644 0.5945 0.4950 -0.1858 0.1605 0.3351 -0.2090 0.5373 -0.2891 0.5755 0.5067 0.8147 0.4316 Uracil 1.6992 1.7428 1.7787 1.7992 2.0882 1.7578 1.8553 2.0566 1.8305 1.7187 1.7711 1.8311 1.8680 2.0687 2.2429 1.6444 1.9942 1.5222 2.0019 2.0560 1.9069 1.5715 1.7495 1.8694 1.7195 1.6759 1.9303 2.0136 2.1257 0.8783 1.9705 2.4587 1.7587 1.6260 1.9495 1.6870 1.9563 1.7808 1.8928 1.7148 1.6505 1.9560 1.6172 2.0983 2.1207 1.9953 1.7051 1.9094 1.6122 1.8326 1.7934 1.7696 1.9844 2.2101 1.6670 1.8000 1.9869 Uridine 1.5042 1.6194 1.4365 0.8802 1.1249 0.8187 1.9194 1.5252 1.4011 0.9215 0.8726 1.3692 1.2022 1.5041 1.7164 0.9431 1.6902 1.1626 1.8657 2.0008 1.7986 1.6493 1.4609 1.7182 1.5052 1.4950 2.0409 1.5842 2.4592 2.4501 1.4994 1.3158 1.3453 1.8612 1.7469 1.3193 1.9056 1.9941 2.3274 1.7082 1.4090 1.9489 2.1534 1.9317 1.7161 1.6311 1.4041 2.1249 1.9314 1.6995 1.8922 1.9209 2.1654 2.0318 1.5452 2.0319 1.7640 Urocanic acid -0.7716 -0.7513 -2.3827 -1.0657 -1.0198 -2.1852 -2.3872 -1.4991 -1.1061 -1.7304 -1.7953 -2.4211 -1.6794 -1.2123 -0.6302 -1.8354 -0.4363 -1.7143 -1.4494 -1.0096 -1.4131 -1.1609 -2.0755 -2.2670 -2.2355 -1.5734 -1.7209 -1.4522 -1.5731 -2.2385 -1.6189 -0.9154 -1.1782 -1.3461 -0.8014 -2.0446 -0.8678 -2.3591 -1.5010 -1.5851 -1.6247 -1.0815 -1.9262 -1.8737 -0.9418 -1.4517 -2.1807 -1.7615 -1.1117 -2.2129 -2.1121 -1.3577 -0.9282 -1.0298 -1.3424 -1.0136 -1.2831 Xanthine 2.4528 2.4317 2.4825 2.3462 2.3954 2.2915 2.2472 2.4951 2.2436 2.2697 2.3007 2.3625 2.2251 2.6265 2.4844 2.3361 2.5955 2.2653 2.4276 2.6394 2.3065 2.3592 2.4513 2.6704 2.1765 2.4296 2.3761 2.4347 2.3633 2.7043 2.4472 2.4655 2.4047 2.5178 2.3759 2.3830 2.3981 2.3678 2.4991 2.4795 2.1626 2.7658 2.3737 2.5007 2.4460 2.3711 2.2517 2.6298 2.5023 2.5802 2.4982 2.5038 2.6137 2.4579 2.5576 2.3334 2.3329 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-Aminocyclopropanecarboxylic acid 1-Methylnicotinamide 2-Aminoadipic acid 2-Furoylglycine 3-Hydroxyanthranilic acid 3-Methylhistidine 4-Acetamidobutanoic acid 4-Guanidinobutanoic acid Acetylcholine Adenine Adenosine Alanylisoleucine Alanylvaline Ascorbic acid beta-D-Allose Betaine aldehyde Cadaverine CAR 12:0 CAR 14:0 CAR 14:1 CAR 16:0 CAR 16:1 CAR 18:0 CAR 18:1 CAR 18:2 CAR 20:1 CAR 20:3 CAR 20:4 CAR 22:6 CAR 24:1 CAR 26:1 CAR 28:3 CAR 4:0 CAR 6:0 Carnosine Cer 32:1;2O Cer 34:1;2O Cer 34:2;2O Cer 36:1;2O Cer 36:2;2O Cer 38:2;2O Cer 40:2;2O Cer 42:2;2O Cer 42:3;2O Cer 44:3;2O Cer 46:5;2O Choline cis-Aconitic acid Citramalic acid Citric acid Citrulline Creatine Creatinine Cytidine Cytosine D-Galactose D-Galacturonic acid D-(+)-Glucosamine Dihydroxyacetone phosphate Dodecylbenzenesulfonic acid D-Ribose D-Ribose 5-Phosphate FA 18:3;3O FA 20:2;4O FA 20:3;3O FA 20:3;4O FA 20:4 FA 20:4;2O FA 20:4;3O FA 20:4;4O FA 20:4;O FA 20:5;2O FA 20:5;3O FA 3:0 Fructose 1-phosphate GABA Gamma-Glutamylleucine gamma-Glutamyl-L-glutamic Acid Gamma-Glutamylmethionine Gamma-Glutamyltyrosine Gluconic acid Glucosamine 6-phosphate Glutamylthreonine Glyceraldehyde Glyceric acid Glycerol 3-phosphate Glycerophosphocholine Glycylleucine Glycyl-L-Proline Glycylvaline Guanine Guanosine Hex2Cer 34:1;2O HexCer 34:1;2O Histamine Hypotaurine Hypoxanthine Inosine L-Arginine L-Asparagine L-Aspartic acid L-Carnitine LCP 18:1 LCP 18:2 L-Cystine L-Glutamic acid L-Glutamine L-Histidine L-Isoleucine L-Lysine LPA 18:4 LPC 14:0 LPC 16:0 LPC 16:1 LPC 18:0 LPC 18:3 LPC 20:1 LPC 20:3 LPC 20:4 LPC 22:4 LPC 22:6 LPC O-16:0 LPC O-16:1/ LPC P-16:0 LPC O-18:0 LPC O-18:1/ LPC P-18:0 LPC O-18:2/ LPC P-18:1 LPC O-20:0 LPC O-20:1/ LPC P-20:0 LPC O-22:0 LPC O-22:1/ LPC P-22:0 LPC O-24:0 LPC O-24:1/ LPC P-24:0 LPE 14:0 LPE 16:0 LPE 16:1 LPE 18:0 LPE 18:1 LPE 18:2 LPE 20:1 LPE 20:2 LPE 20:3 LPE 20:4 LPE 22:4 LPE 22:6 LPE 24:4 LPE 24:5 LPE 26:4 LPE O-16:0 LPE O-18:1/ LPE P-18:0 LPE O-18:2/ LPE P-18:1 LPE O-20:2/ LPE P-20:1 LPG 16:0 LPG 18:1 L-Phenylalanine LPI 16:0 LPI 18:0 LPS 16:0 LPS 18:0 LPS 18:1 LPS 20:4 LPS 22:6 L-Serine L-Threonine L-Tryptophan L-Tyrosine L-Valine Malic acid Methionine Methionine sulfoxide Methylglutamic acid N1-Acetylspermine N6-Acetyl-L-lysine N8-Acetylspermidine N-Acetylhistidine N-Acetyl-L-aspartic acid N-Acetylleucine N-Acetyl-L-glutamic acid N-Acetyl-L-methionine N-Acetylmannosamine N-Acetylputrescine NAE 12:0 NAE 14:0 NAE 16:0 NAE 18:0 NAE 20:0 "N,N'-dimethylarginine" Ornithine Orotic acid Panthenol Pantothenic acid PC 20:0 PC 30:0 PC 32:0 PC 32:1 PC 32:2 PC 32:3 PC 34:2 PC 34:3 PC 34:4 PC 34:5 PC 36:3 PC 36:4 PC 36:5 PC 36:6 PC 38:6 PC 38:7 PC 38:9 PC 40:6 PC 40:7 PC 42:10 PC 42:9 PC 44:12 PC O-32:0 PC O-32:2/ PC P-32:1 PC O-34:1/ PC P-34:0 PC O-34:2/ PC P-34:1 PC O-34:3/ PC P-34:2 PC O-36:2/ PC P-36:1 PC O-36:4/ PC P-36:3 PC O-36:5/ PC P-36:4 PC O-38:4/ PC P-38:3 PC O-38:6/ PC P-38:5 PC O-38:7/PC P-38:6 PC O-38:8/ PC P-38:7 PC O-40:10/ PC P-40:9 PC O-40:7/ PC P-40:6 PC O-40:8/ PC P-40:7 PC O-40:9/ PC P-40:8 PC O-42:10/ PC P-42:9 PC O-44:6/ PC P-44:5 PE 34:1 PE 34:2 PE 36:2 PE 36:3 PE 36:4 PE 38:4 PE 38:6 PE 40:4 PE 40:6 PE 40:7 PE O-34:2/ PE P-34:1 PE O-36:3/ PE P-36:2 PE O-36:5/PE P-36:4 PE O-38:6/ PE P-38:5 PE O-38:7/PE P-38:6 PE O-40:7 PE O-40:8 PE O-40:9/ PE P-40:8 PE O-42:10/ PE P-42:9 PE P-40:6 PE P-40:7 PG 34:1 Phenylacetylglutamine Phosphate Phosphoenolpyruvic acid Phosphorylcholine PI 32:0 PI 34:1 PI 34:2 PI 36:3 Pipecolinic acid Piperidine Proline Propionylcarnitine PS 34:1 PS 34:2;3O PS 36:1 PS 36:2 PS 36:3;3O PS 38:4 PS 40:6 PS 40:7 PS 40:9 PS 42:9 PS O-38:6/ PS P-38:5 Purine Putrescine Pyridoxamine Pyroglutamic acid SHexCer 34:1;2O SM 20:2;3O SM 32:0;2O SM 32:1;2O SM 34:0;2O SM 34:1;2O SM 34:1;3O SM 34:2;2O SM 36:1;2O SM 36:1;3O SM 36:2;2O SM 36:2;3O SM 36:5;2O SM 38:1;2O SM 38:2;2O SM 38:2;3O SM 40:2;2O SM 40:3;2O SM 40:4;2O SM 40:5;2O SM 40:9;3O SM 42:2;2O SM 42:3;2O SM 42:5;2O SM 42:6;3O SM 44:3;2O SM 44:5;2O SM 44:6;2O SM 46:5;2O SM 46:6;2O SM 46:7;2O SM 48:5;2O Spermidine Spermine Succinic acid Sucrose Targinine Taurine Trehalose Trimethylamine N-oxide Tyramine Uracil Uridine Urocanic acid Xanthine METABOLITES_END #END