#METABOLOMICS WORKBENCH tcavallo_20161229_082410 DATATRACK_ID:805 STUDY_ID:ST000545 ANALYSIS_ID:AN000830 PROJECT_ID:PR000399 VERSION 1 CREATED_ON January 31, 2017, 11:49 am #PROJECT PR:PROJECT_TITLE CHEAR Plasma Reference Material Proficiency Test Biocrates PR:PROJECT_TYPE CHEAR-UT-1 PR:PROJECT_SUMMARY CHEAR Reference Material Plasma was provided by Emory University. The material PR:PROJECT_SUMMARY was prepared and analyzed by way of LC-MS and Biocrates workflow employed by the PR:PROJECT_SUMMARY Eastern Regional Metabolomics Resource Core (protocols available in metabolomics PR:PROJECT_SUMMARY workbench). Six samples were injected of the sample reference material prepared PR:PROJECT_SUMMARY in replicate. PR:INSTITUTE RTI International PR:DEPARTMENT Discovery-Sciences-Technology (DST) PR:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core (UARC) PR:LAST_NAME Fennell PR:FIRST_NAME Timothy PR:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 PR:EMAIL fennell@rti.org PR:PHONE 919-485-2781 #STUDY ST:STUDY_TITLE CHEAR Plasma Reference Material Proficiency Test Biocrates ST:STUDY_TYPE Metabolomics ST:STUDY_SUMMARY CHEAR Reference Material Plasma was provided by Emory University. The material ST:STUDY_SUMMARY was prepared and analyzed by way of LC-MS and Biocrates workflow employed by the ST:STUDY_SUMMARY Eastern Regional Metabolomics Resource Core (protocols available in metabolomics ST:STUDY_SUMMARY workbench). Six samples were injected of the sample reference material prepared ST:STUDY_SUMMARY in replicate. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core ST:LAST_NAME Fennell ST:FIRST_NAME Timothy ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL fennell@rti.org ST:PHONE 919-485-2781 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - PP_A_09_1 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1001; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_94_0_1_1_00_1010986041.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_94_1_1_1_00_1010986041.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_94_0_1_1_00_1010986041.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_2 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1002; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_11_0_1_1_00_1010986055.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_11_1_1_1_00_1010986055.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_11_0_1_1_00_1010986055.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_3 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1003; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_23_0_1_1_00_1010986060.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_23_1_1_1_00_1010986060.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_23_0_1_1_00_1010986060.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_4 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1004; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_35_0_1_1_00_1010986074.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_35_1_1_1_00_1010986074.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_35_0_1_1_00_1010986074.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_5 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1005; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_47_0_1_1_00_1010986089.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_47_1_1_1_00_1010986089.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_47_0_1_1_00_1010986089.wiff SUBJECT_SAMPLE_FACTORS - PP_A_09_6 Sample Type:Replicate CHEAR ID=CHE000054; Aliquot ID=1006; Matrix=Plasma; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_59_0_1_1_00_1010986093.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_59_1_1_1_00_1010986093.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_59_0_1_1_00_1010986093.wiff SUBJECT_SAMPLE_FACTORS - PBS_01 Sample Type:Control CHEAR ID=PBS; Aliquot ID=1; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_13_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_13_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_13_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_02 Sample Type:Control CHEAR ID=PBS; Aliquot ID=2; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_25_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_25_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_25_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - PBS_03 Sample Type:Control CHEAR ID=PBS; Aliquot ID=3; Matrix=PBS; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_37_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_37_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_37_0_1_1_10_11000002.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal1 Sample Type:Control CHEAR ID=Standards; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_49_0_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_49_1_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_49_0_1_1_02_20000611.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal2 Sample Type:Control CHEAR ID=Standards; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_61_0_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_61_1_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_61_0_1_1_13_20000612.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal3 Sample Type:Control CHEAR ID=Standards; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_73_0_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_73_1_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_73_0_1_1_14_20000613.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal4 Sample Type:Control CHEAR ID=Standards; Aliquot ID=4; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_85_0_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_85_1_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_85_0_1_1_15_20000614.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal5 Sample Type:Control CHEAR ID=Standards; Aliquot ID=5; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_02_0_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_02_1_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_02_0_1_1_16_20000615.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal6 Sample Type:Control CHEAR ID=Standards; Aliquot ID=6; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_14_0_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_14_1_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_14_0_1_1_17_20000616.wiff SUBJECT_SAMPLE_FACTORS - p180 Cal7 Sample Type:Control CHEAR ID=Standards; Aliquot ID=7; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_26_0_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_26_1_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_26_0_1_1_18_20000617.wiff SUBJECT_SAMPLE_FACTORS - p180 QC1 Sample Type:Control CHEAR ID=Standards; Aliquot ID=1; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_38_0_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_38_1_1_1_03_721029.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_38_0_1_1_03_721029.wiff SUBJECT_SAMPLE_FACTORS - p180 QC2 Sample Type:Control CHEAR ID=Standards; Aliquot ID=2; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_50_0_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_50_1_1_1_04_721046.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_50_0_1_1_04_721046.wiff SUBJECT_SAMPLE_FACTORS - p180 QC3 Sample Type:Control CHEAR ID=Standards; Aliquot ID=3; Matrix=Standards; Biocrates AbsoluteIDQ® p180 KIT2 (LCMS) filename=KIT2-0-5404_1010986211_62_0_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010986230_62_1_1_1_05_721050.wiff; Biocrates AbsoluteIDQ® p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010986230_62_0_1_1_05_721050.wiff #COLLECTION CO:COLLECTION_SUMMARY CHEAR Reference Material Plasma was provided by Emory University. #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Parent Aliquots were quickly prepared in the 4°C room using the Drummond pipet SP:SAMPLEPREP_SUMMARY aid and serological pipet. 40 mL plasma were transferred to 50 mL tubes in 4°C SP:SAMPLEPREP_SUMMARY room and capped immediately and placed on ice. If needed, the bulk plasma was SP:SAMPLEPREP_SUMMARY mixed in between aliquots. The parent aliquots were labeled appropriately. SP:SAMPLEPREP_SUMMARY Sub-Aliquots were prepared on ice at the bench. The parent aliquots were mixed SP:SAMPLEPREP_SUMMARY by inverting the tube thoroughly before and in between aliquots as needed. 1 mL SP:SAMPLEPREP_SUMMARY plasma was transferred to cryovials and capped immediately and stored on ice SP:SAMPLEPREP_SUMMARY until sample splitting was competed. The sub aliquots were labeled SP:SAMPLEPREP_SUMMARY appropriately. Sub-aliquots were stored at -80°C. Plasma Aliquots for LCMS SP:SAMPLEPREP_SUMMARY platforms: Used sub-aliquot “PP_A_09” to prepare aliquots for various LCMS SP:SAMPLEPREP_SUMMARY platforms. Allowed sub-aliquot to thaw on ice for 30 – 60 min. Vortexed SP:SAMPLEPREP_SUMMARY aliquot briefly on vortexer, centrifuged at 4 °C for 2 minutes at 16,000 rcf. SP:SAMPLEPREP_SUMMARY Aliquoted out 6 tubes for Biocrates from “PP_A_09”. Aliquots were stored at SP:SAMPLEPREP_SUMMARY -80 °C until analysis. Sample preparation for Biocrates Plate: CHEAR plasma SP:SAMPLEPREP_SUMMARY samples were thawed on ice for 30–60 min. All samples were vortexed on a SP:SAMPLEPREP_SUMMARY multi-tube vortexer for 4 mins at 5,000 rpm and centrifuged at 4 °C for 5 SP:SAMPLEPREP_SUMMARY minutes at 16,000 rcf before loading on the p180 plate. The samples were then SP:SAMPLEPREP_SUMMARY placed on ice in the analysis order for sample loading on the p180 Biocrates SP:SAMPLEPREP_SUMMARY plate. Biocrates Plate Preparation: A Biocrates p180 kit was prepared SP:SAMPLEPREP_SUMMARY following the AbsoluteIDQ™ p180 Kit metabolomics procedure. Briefly, an SP:SAMPLEPREP_SUMMARY internal standard mix was added to 95 of the 96 wells. Next, zero samples, QC SP:SAMPLEPREP_SUMMARY standards and calibration standards were added to their corresponding wells. The SP:SAMPLEPREP_SUMMARY samples (20 µL) were then added to the appropriate wells and dried for 30 SP:SAMPLEPREP_SUMMARY minutes under nitrogen flow. The plate was derivatized using a 5% SP:SAMPLEPREP_SUMMARY phenylisothiocyanate (PITC) solution in (1:1:1) ethanol:pyridine:water and, SP:SAMPLEPREP_SUMMARY then, incubated for 20 minutes followed by a drying step under nitrogen flow. An SP:SAMPLEPREP_SUMMARY extraction solvent (5 mM ammonium acetate in methanol) was added to all wells. SP:SAMPLEPREP_SUMMARY The plate was then shaken and centrifuged. After centrifugation, 150 µL was SP:SAMPLEPREP_SUMMARY removed and transferred to a second 96-well plate (LCMS plate). This second SP:SAMPLEPREP_SUMMARY plate was diluted with 150 µL of HPLC grade water for a subsequent LCMS (MRM SP:SAMPLEPREP_SUMMARY analysis) for measuring amino acids and biogenic amines. All wells in the SP:SAMPLEPREP_SUMMARY original plate were diluted with 400 µL of flow injection analysis (FIA) SP:SAMPLEPREP_SUMMARY Running Solvent for a FIA-MS (MRM analysis) for measuring lipids, SP:SAMPLEPREP_SUMMARY acylcarnitines, and hexose. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE FIA CH:INSTRUMENT_NAME Agilent 1100 CH:COLUMN_NAME No Column CH:SOLVENT_B Methanol with Biocrates FIA solvent CH:COLUMN_PRESSURE 4-50 bar CH:SAMPLE_INJECTION 20uL CH:ANALYTICAL_TIME 3.0 minutes CH:TARGET_SAMPLE_TEMPERATURE 10 degrees C CH:SAMPLE_LOOP_SIZE 100uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:COLLISION_GAS Medium MS:ION_SPRAY_VOLTAGE 5500 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS um MS_METABOLITE_DATA_START Samples PP_A_09_1 p180 QC1 PP_A_09_5 p180 Cal1 PP_A_09_3 p180 Cal7 p180 QC2 PP_A_09_4 PP_A_09_6 PBS_01 p180 Cal4 PP_A_09_2 p180 Cal5 PBS_02 p180 Cal2 PBS_03 p180 QC3 p180 Cal3 p180 Cal6 Factors Sample Type:Replicate Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Replicate Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control Sample Type:Control C0 27 33.4 31.8 0.161 32.1 0.097 59.3 28.5 30.1 0.335 0.127 30 0.161 0.289 0.159 0.285 81 0.134 0.098 C10 0.106 0.475 0.121 0.026 0.12 0.026 1.97 0.106 0.109 0.011 0.031 0.106 0.026 0.014 0.026 0.012 3.8 0.025 0.025 C10:1 0.09 0.104 0.085 0.018 0.098 0.042 0.107 0.093 0.09 0.006 0.026 0.089 0.031 0.005 0.018 0.007 0.097 0.023 0.037 C10:2 0.019 0.02 0.016 0.009 0.021 0.015 0.02 0.019 0.014 0.001 0.013 0.024 0.01 0.001 0.009 0.001 0.018 0.01 0.014 C12 0.065 0.709 0.066 0.035 0.068 0.032 4.02 0.063 0.064 0.019 0.05 0.063 0.034 0.019 0.04 0.019 8.26 0.04 0.033 C12-DC 0.024 0.062 0.022 0.051 0.023 0.058 0.061 0.022 0.02 0.025 0.047 0.021 0.054 0.024 0.046 0.028 0.056 0.047 0.064 C12:1 0.038 0.058 0.041 0.016 0.046 0.032 0.062 0.036 0.044 0.005 0.021 0.047 0.024 0.005 0.016 0.006 0.066 0.021 0.03 C14 0.021 0.882 0.023 0.009 0.022 0.013 2.72 0.022 0.022 0.004 0.011 0.021 0.01 0.005 0.013 0.004 5.17 0.008 0.012 C14:1 0.046 0.058 0.046 0.002 0.043 0.002 0.053 0.041 0.04 0.001 0.003 0.041 0.003 0.001 0.003 0.001 0.051 0.003 0.003 C14:1-OH 0.007 0.01 0.007 0.005 0.006 0.008 0.017 0.006 0.007 0.002 0.007 0.007 0.006 0.002 0.005 0.002 0.021 0.005 0.007 C14:2 0.022 0.025 0.025 0.002 0.02 0.004 0.023 0.019 0.026 0.003 0.023 0.003 0.002 0.001 0.023 0.003 0.003 C14:2-OH 0.008 0.009 0.007 0.014 0.007 0.017 0.013 0.005 0.006 0.002 0.03 0.006 0.025 0.003 0.021 0.003 0.009 0.03 0.02 C16 0.084 0.783 0.09 0.005 0.085 0.011 4.81 0.077 0.089 0.002 0.007 0.082 0.008 0.003 0.005 0.003 8.94 0.01 0.008 C16-OH 0.161 0.006 0.004 0.001 0.004 0.007 0.006 0.004 0.004 0.001 0.006 0.005 0.005 0.001 0.003 0.001 0.01 0.003 0.006 C16:1 0.022 0.031 0.026 0.023 0.023 0.03 0.03 0.02 0.018 0.003 0.023 0.019 0.024 0.002 0.024 0.003 0.026 0.022 0.026 C16:1-OH 0.007 0.008 0.005 0.003 0.005 0.007 0.012 0.007 0.005 0.001 0.004 0.007 0.004 0.002 0.004 0.002 0.013 0.004 0.005 C16:2 0.012 0.013 0.011 0.009 0.01 0.011 0.016 0.011 0.011 0.004 0.012 0.01 0.011 0.004 0.011 0.003 0.013 0.009 0.009 C16:2-OH 0.016 0.014 0.014 0.012 0.016 0.015 0.019 0.014 0.017 0.009 0.017 0.013 0.016 0.008 0.017 0.006 0.019 0.019 0.017 C18 0.025 0.759 0.03 0.004 0.034 0.01 2.32 0.026 0.022 0.002 0.005 0.03 0.005 0.002 0.005 0.006 4.31 0.004 0.006 C18:1 0.086 0.099 0.101 0.013 0.099 0.011 0.084 0.093 0.096 0.004 0.012 0.092 0.007 0.004 0.016 0.004 0.078 0.012 0.009 C18:1-OH 0.009 0.015 0.008 0.01 0.01 0.017 0.015 0.161 0.008 0.003 0.014 0.007 0.011 0.005 0.012 0.005 0.017 0.012 0.013 C18:2 0.053 0.054 0.06 0.004 0.056 0.005 0.05 0.06 0.06 0.002 0.003 0.059 0.004 0.002 0.004 0.003 0.044 0.005 0.004 C2 4.43 4.47 4.99 0.018 5.06 0.025 13.3 4.55 4.56 0.015 0.161 4.64 0.024 0.015 0.019 0.016 20.7 0.022 0.029 C3 0.247 0.954 0.258 0.005 0.252 0.022 6.12 0.231 0.233 0.003 0.012 0.247 0.011 0.004 0.007 0.003 11.1 0.008 0.025 C3-DC (C4-OH) 0.021 0.053 0.015 0.01 0.015 0.012 0.031 0.018 0.014 0.005 0.01 0.015 0.008 0.005 0.01 0.008 0.023 0.01 0.013 C3-OH 0.012 0.009 0.008 0.008 0.005 0.014 0.016 0.01 0.007 0.005 0.161 0.009 0.01 0.005 0.008 0.004 0.161 0.01 0.013 C3:1 0.003 0.005 0.002 0.002 0.002 0.006 0.006 0.004 0.002 0.002 0.003 0.003 0.004 0.002 0.004 0.001 0.006 0.004 0.006 C4 0.131 0.83 0.142 0.008 0.139 0.011 4.67 0.125 0.124 0.004 0.009 0.12 0.008 0.005 0.008 0.005 8.55 0.008 0.012 C4:1 0.007 0.013 0.006 0.004 0.006 0.008 0.017 0.007 0.005 0.002 0.005 0.161 0.007 0.003 0.004 0.003 0.023 0.007 0.008 C6 (C4:1-DC) 0.031 0.401 0.04 0.02 0.039 0.028 2.44 0.03 0.034 0.007 0.023 0.035 0.026 0.004 0.025 0.004 4.52 0.025 0.028 C5 0.092 0.894 0.105 0.012 0.104 0.013 5.53 0.101 0.093 0.006 0.014 0.106 0.012 0.007 0.011 0.008 9.76 0.012 0.013 C5-M-DC 0.012 0.161 0.012 0.015 0.011 0.014 0.01 0.01 0.161 0.009 0.022 0.016 0.012 0.009 0.016 0.011 0.006 0.015 0.014 C5-OH (C3-DC-M) 0.045 0.161 0.047 0.074 0.05 0.052 0.069 0.05 0.161 0.079 0.08 0.05 0.068 0.085 0.076 0.082 0.077 0.084 0.055 C5:1 0.02 0.161 0.029 0.034 0.031 0.036 0.044 0.022 0.161 0.012 0.037 0.024 0.026 0.015 0.029 0.013 0.038 0.034 0.03 C5:1-DC 0.007 0.161 0.009 0.005 0.006 0.006 0.016 0.006 0.161 0.004 0.006 0.006 0.005 0.003 0.004 0.002 0.016 0.161 0.008 C5-DC (C6-OH) 0.008 0.014 0.006 0.005 0.007 0.011 0.019 0.008 0.161 0.003 0.008 0.008 0.01 0.002 0.004 0.003 0.016 0.007 0.01 C6:1 0.004 0.009 0.006 0.006 0.007 0.131 0.011 0.005 0.161 0.003 0.025 0.004 0.052 0.003 0.005 0.001 0.01 0.018 0.092 C7-DC 0.013 0.022 0.015 0.012 0.013 0.01 0.021 0.014 0.012 0.002 0.013 0.015 0.011 0.003 0.014 0.003 0.018 0.013 0.01 C8 0.079 0.361 0.095 0.043 0.094 0.042 3.19 0.075 0.087 0.015 0.041 0.09 0.039 0.014 0.036 0.013 5.96 0.045 0.043 C9 0.015 0.02 0.011 0.008 0.012 0.011 0.021 0.012 0.014 0.002 0.012 0.011 0.01 0.002 0.011 0.002 0.019 0.015 0.009 lysoPC a C14:0 2.89 4.19 3.21 3.28 0.161 3.22 4.05 2.86 0.161 1.89 3.35 2.95 3.32 1.78 3.23 1.83 4.3 0.161 3.25 lysoPC a C16:0 132 92.7 148 0.034 155 0.04 85.7 139 142 0.032 0.037 144 0.029 0.032 0.031 0.016 86.4 0.161 0.024 lysoPC a C16:1 2.23 1.88 2.48 0.02 2.61 0.01 1.49 2.36 2.47 0.009 0.02 2.58 0.012 0.018 0.02 0.003 1.65 0.161 0.01 lysoPC a C17:0 2.15 1.67 2.11 0.004 2.35 0.007 1.58 2.02 2.15 0.012 0.006 2.03 0.007 0.006 0.003 1.55 0.161 0.004 lysoPC a C18:0 46.5 33.4 52.4 0.101 54.6 0.066 78.3 48.8 50.8 0.063 0.079 50.2 0.085 0.08 0.09 0.083 126 0.161 0.089 lysoPC a C18:1 22.2 17.2 24.1 0.007 25.3 0.008 15.5 22.3 23.7 0.034 0.01 23.1 0.003 0.012 0.007 0.015 15.9 0.161 0.01 lysoPC a C18:2 28 26 30.7 0.011 32.7 0.007 22.9 29.4 29.5 0.014 0.008 31.2 0.006 0.003 0.007 0.021 23.9 0.161 0.01 lysoPC a C20:3 2.36 1.96 2.7 0.039 2.86 0.042 1.69 2.5 2.48 0.014 0.03 2.49 0.027 0.03 0.046 0.021 1.64 0.161 0.037 lysoPC a C20:4 8.14 7.48 9.48 0.002 9.92 0.002 6.98 8.89 8.9 0.014 0.005 9.07 0.003 0.003 0.001 0.003 6.86 0.161 0.003 lysoPC a C24:0 0.14 0.446 0.225 0.023 0.287 0.007 0.566 0.23 0.241 0.003 0.013 0.269 0.01 0.015 0.013 0.008 0.608 0.161 0.011 lysoPC a C26:0 0.229 1.19 0.701 0.016 0.769 0.022 1.01 0.598 0.633 0.008 0.01 0.494 0.012 0.017 0.012 0.007 0.829 0.161 0.014 lysoPC a C26:1 0.117 0.603 0.342 0.002 0.345 0.004 0.535 0.325 0.264 0.017 0.002 0.278 0.005 0.012 0.008 0.01 0.403 0.161 0.005 lysoPC a C28:0 0.223 0.893 0.521 0.072 0.638 0.041 0.911 0.496 0.469 0.025 0.03 0.401 0.045 0.041 0.059 0.033 0.594 0.161 0.038 lysoPC a C28:1 0.256 0.928 0.619 0.021 0.547 0.01 0.87 0.514 0.464 0.012 0.005 0.428 0.006 0.009 0.011 0.005 0.727 0.161 0.005 PC aa C24:0 0.041 8.91 0.153 0.013 0.15 0.009 23.2 0.11 0.109 0.008 0.014 0.11 0.013 0.007 0.016 0.012 44.4 0.161 0.01 PC aa C26:0 0.387 2.39 1.07 0.273 1.06 0.263 2.23 0.975 0.856 0.115 0.251 0.729 0.271 0.124 0.263 0.115 1.65 0.161 0.273 PC aa C28:1 1.19 1.69 1.42 0.021 1.4 0.049 1.6 1.31 1.33 0.017 0.016 1.32 0.024 0.027 0.017 0.015 1.42 0.161 0.036 PC aa C30:0 1.79 2.14 2.01 0.051 2.11 0.049 2.02 1.82 1.91 0.024 0.063 1.86 0.045 0.016 0.051 0.019 1.88 0.161 0.055 PC aa C30:2 0.171 0.001 0.045 0.015 0.001 0.002 0.111 0.161 PC aa C32:0 7.57 9.38 9.29 0.01 8.87 0.011 8.59 8.45 8.65 0.009 0.022 8.54 0.018 0.007 0.009 0.007 8.24 0.161 0.012 PC aa C32:1 7.18 7.16 8.41 0.008 8.12 0.007 6.4 7.77 8.13 0.009 0.002 7.68 0.005 0.006 0.002 6.32 0.006 0.005 PC aa C32:2 1.56 1.77 1.9 0.025 1.94 0.008 1.5 1.71 1.69 0.004 0.01 1.75 0.008 0.004 0.024 0.004 1.52 0.016 0.008 PC aa C32:3 0.247 0.438 0.274 0.001 0.285 0.001 0.35 0.278 0.278 0.002 0.002 0.25 0.003 0.001 0.342 0.005 0.001 PC aa C34:1 101 118 123 0.021 120 0.021 110 113 118 0.008 0.028 114 0.02 0.008 0.02 0.011 107 0.02 0.021 PC aa C34:2 206 233 256 0.02 246 0.01 227 227 248 0.006 0.013 232 0.01 0.005 0.011 0.013 220 0.01 0.013 PC aa C34:3 8.24 10.3 9.78 0.005 9.99 0.004 9.38 9.19 9.65 0.001 0.008 9.39 0.007 0.007 0.001 9.3 0.006 0.003 PC aa C34:4 0.839 1.01 1.04 0.001 1.03 0.002 0.966 0.946 0.991 0.002 0.99 0.002 0.006 0.923 0.002 0.002 PC aa C36:0 1.12 1.34 1.56 0.165 1.33 0.144 1.28 1.33 1.5 0.073 0.177 1.19 0.148 0.058 0.153 0.069 1.28 0.167 0.141 PC aa C36:1 23 29.8 27.5 0.013 27.6 0.009 27 25.4 25.9 0.003 0.013 26.3 0.011 0.006 0.012 0.003 25.7 0.011 0.007 PC aa C36:2 123 154 153 0.011 152 0.007 144 136 148 0.006 0.017 142 0.012 0.005 0.012 0.003 142 0.014 0.008 PC aa C36:3 74.8 90 93.6 0.002 89.3 0.002 82 82.1 86.7 0.005 0.006 85.9 0.003 0.002 0.003 0.001 83.4 0.004 0.002 PC aa C36:4 115 139 142 0.007 138 0.001 130 131 137 0.004 0.007 134 0.003 0.003 0.005 0.002 128 0.004 0.003 PC aa C36:5 9.86 9.66 11.9 0.003 11.9 0.001 8.74 10.9 11.5 0.001 0.003 11.3 0.001 0.003 0.003 0.001 8.91 0.003 0.002 PC aa C36:6 0.383 0.39 0.446 0.456 0.002 0.377 0.426 0.436 0.002 0.44 0.005 0.003 0.005 0.373 0.003 0.003 PC aa C38:0 1.32 1.63 1.69 0.011 1.73 0.013 1.46 1.5 1.59 0.002 0.008 1.63 0.01 0.009 0.009 0.007 1.5 0.006 0.011 PC aa C38:1 0.424 0.662 0.305 0.004 0.474 0.002 0.495 0.402 0.555 0.001 0.576 0.002 0.001 0.002 0.223 0.003 PC aa C38:3 28.3 36 33.7 0.004 33.9 0.005 33 31.1 32 0.003 0.003 30.9 0.004 0.001 0.002 32.2 0.003 0.002 PC aa C38:4 71.3 94.7 90.2 0.008 89.6 0.005 86.7 80.8 85.7 0.004 0.007 82.6 0.005 0.005 0.01 0.002 85.7 0.006 0.005 PC aa C38:5 28 36.4 35.2 0.008 35.3 0.004 33.1 31.6 33.4 0.003 0.005 33.3 0.005 0.001 0.005 0.001 33.3 0.005 0.002 PC aa C38:6 32.5 34.8 40.9 0.005 39 0.005 32.3 36.7 39.4 0.001 0.008 38.2 0.002 0.003 0.007 0.001 32.1 0.002 0.002 PC aa C40:1 0.222 0.307 0.262 0.193 0.258 0.243 0.296 0.224 0.249 0.065 0.151 0.206 0.178 0.074 0.16 0.064 0.272 0.176 0.221 PC aa C40:2 0.254 0.263 0.291 0.006 0.281 0.242 0.245 0.281 0.003 0.249 0.003 0.001 0.005 0.002 0.214 0.002 0.004 PC aa C40:3 0.441 0.522 0.513 0.006 0.556 0.002 0.477 0.49 0.493 0.003 0.5 0.002 0.002 0.471 0.005 0.002 PC aa C40:4 2.66 3.49 3.42 0.009 3.35 0.01 3.29 2.97 3.12 0.019 3.06 0.012 0.016 0.003 3.22 0.019 0.011 PC aa C40:5 6.19 8.03 7.87 7.96 7.19 7.06 7.59 7.31 7.22 PC aa C40:6 12.5 14.4 15.4 0.127 15.8 0.111 13.1 14 15 0.042 0.105 14.4 0.102 0.04 0.116 0.047 13 0.113 0.109 PC aa C42:0 0.317 0.42 0.416 0.044 0.413 0.03 0.397 0.366 0.409 0.007 0.029 0.407 0.039 0.013 0.039 0.005 0.407 0.032 0.028 PC aa C42:1 0.191 0.22 0.254 0.007 0.216 0.1 0.239 0.2 0.231 0.001 0.041 0.191 0.063 0.005 0.007 0.001 0.244 0.028 0.09 PC aa C42:2 0.138 0.219 0.171 0.035 0.221 0.035 0.205 0.167 0.156 0.035 0.165 0.03 0.026 0.033 0.027 0.209 0.025 0.035 PC aa C42:4 0.167 0.174 0.198 0.009 0.198 0.006 0.163 0.217 0.215 0.007 0.183 0.007 0.002 0.011 0.001 0.16 0.009 0.009 PC aa C42:5 0.213 0.246 0.272 0.004 0.28 0.013 0.246 0.263 0.277 0.011 0.27 0.014 0.01 0.229 0.02 0.013 PC aa C42:6 0.228 0.373 0.348 0.103 0.3 0.078 0.316 0.269 0.293 0.03 0.058 0.285 0.077 0.042 0.079 0.037 0.332 0.081 0.072 PC ae C30:0 0.133 0.218 0.168 0.11 0.147 0.087 0.202 0.131 0.159 0.041 0.051 0.146 0.063 0.037 0.091 0.026 0.208 0.077 0.079 PC ae C30:1 0.105 0.404 0.16 0.013 0.259 0.007 0.425 0.255 0.282 0.003 0.005 0.196 0.007 0.004 0.01 0.305 0.004 0.008 PC ae C30:2 0.045 0.131 0.065 0.002 0.063 0.246 0.11 0.055 0.056 0.002 0.004 0.053 0.004 0.002 0.002 0.001 0.082 0.003 0.004 PC ae C32:1 1.51 2.18 1.78 0.002 1.82 0.001 1.97 1.65 1.73 0.003 1.66 0.002 0.002 0.001 1.83 0.004 0.003 PC ae C32:2 0.328 0.567 0.407 0.002 0.389 0.002 0.54 0.363 0.363 0.005 0.001 0.4 0.001 0.006 0.003 0.005 0.534 0.004 0.002 PC ae C34:0 0.606 0.849 0.679 0.022 0.706 0.017 0.792 0.694 0.641 0.002 0.021 0.683 0.022 0.006 0.029 0.003 0.728 0.027 0.017 PC ae C34:1 4.27 5.7 5.25 0.008 5.09 0.007 5.23 4.79 4.99 0.003 0.007 4.89 0.008 0.005 0.011 0.003 4.99 0.007 0.007 PC ae C34:2 6.04 7.86 7.37 0.023 7.31 0.001 7.15 6.54 6.77 0.002 6.65 0.001 0.001 0.014 0.001 7.09 0.004 0.001 PC ae C34:3 4.96 7.05 6.03 0.004 5.86 0.004 6.14 5.43 5.73 0.001 0.002 5.61 0.003 0.003 0.002 6.09 0.003 0.008 PC ae C36:0 0.319 0.424 0.386 0.102 0.41 0.051 0.48 0.352 0.321 0.019 0.054 0.351 0.051 0.022 0.067 0.026 0.375 0.064 0.053 PC ae C36:1 4.56 4.98 5.55 0.246 5.36 0.015 4.3 5.11 5.33 0.021 0.017 5.26 0.017 0.016 0.019 0.017 4.24 0.015 0.016 PC ae C36:2 6.46 9.15 7.88 0.246 7.91 0.01 8.38 7.13 7.6 0.01 0.007 7.5 0.011 0.006 0.011 0.008 8.14 0.012 PC ae C36:3 4.09 5.64 5.25 0.246 4.92 0.001 5.24 4.9 4.87 0.001 4.76 0.002 0.002 0.002 0.001 5.07 0.004 0.002 PC ae C36:4 11.3 14.5 13.8 0.246 13.9 0.003 12.9 12.4 13.4 0.003 0.003 12.7 0.003 0.003 0.005 0.001 12.6 0.004 0.001 PC ae C36:5 7.5 9.8 9.4 0.246 9.32 0.001 9.01 8.36 8.88 0.001 0.002 8.77 0.001 0.001 0.002 0.002 9.03 0.001 0.003 PC ae C38:0 0.98 0.953 1.23 0.246 1.2 0.032 0.915 1.15 1.23 0.014 0.027 1.19 0.03 0.012 0.033 0.013 0.898 0.032 0.037 PC ae C38:1 0.859 0.293 0.936 0.003 0.855 0.004 0.209 0.866 0.848 0.001 0.003 0.978 0.003 0.005 0.319 0.005 0.002 PC ae C38:2 1.68 1.4 1.81 0.007 2.1 0.007 1.24 1.9 1.85 0.001 0.012 2 0.012 0.001 0.003 0.001 1.43 0.012 0.006 PC ae C38:3 3.84 3.04 4.76 0.001 4.89 0.003 2.78 4.24 4.49 0.002 4.52 0.002 0.001 2.83 PC ae C38:4 8.19 10.4 9.94 0.015 9.78 0.008 9.64 8.74 9.35 0.001 0.01 9.24 0.011 0.002 0.014 9.41 0.016 0.01 PC ae C38:5 10.4 13.7 13 0.012 12.9 0.007 12.3 11.9 12.2 0.005 0.008 12 0.007 0.005 0.246 0.003 12.5 0.008 0.008 PC ae C38:6 3.66 4.62 4.48 0.246 4.34 0.016 4.09 3.95 4.33 0.002 4.24 0.006 0.002 0.002 0.003 4.19 0.007 0.012 PC ae C40:1 0.693 0.901 0.826 0.009 0.825 0.024 0.805 0.8 0.766 0.004 0.005 0.79 0.022 0.006 0.862 0.009 0.024 PC ae C40:2 1.07 1.04 1.3 0.004 1.28 0.002 0.907 1.18 1.22 0.004 1.23 0.001 0.001 0.007 0.918 0.004 0.002 PC ae C40:3 1.95 1.16 2.39 0.006 2.38 0.004 1.12 2.16 2.22 0.003 2.18 0.006 0.002 0.003 1.01 0.002 0.003 PC ae C40:4 2.01 1.92 2.36 0.018 2.37 0.018 1.79 2.19 2.33 0.008 0.019 2.27 0.018 0.005 0.018 0.008 1.77 0.016 0.02 PC ae C40:5 2.94 2.98 3.72 0.004 3.75 0.002 2.66 3.26 3.51 0.001 0.001 3.46 0.004 0.005 0.001 2.6 0.001 0.002 PC ae C40:6 1.93 2.54 2.49 0.008 2.58 0.005 2.33 2.39 2.39 0.001 0.005 2.31 0.004 0.001 0.007 0.001 2.4 0.006 0.004 PC ae C42:0 0.31 0.573 0.353 0.428 0.37 0.363 0.558 0.349 0.347 0.126 0.308 0.372 0.337 0.155 0.364 0.127 0.502 0.341 0.327 PC ae C42:1 0.241 0.359 0.321 0.048 0.347 0.033 0.354 0.316 0.338 0.027 0.026 0.337 0.033 0.026 0.043 0.021 0.373 0.032 0.03 PC ae C42:2 0.326 0.373 0.395 0.006 0.414 0.002 0.364 0.343 0.36 0.003 0.347 0.003 0.006 0.001 0.346 0.001 0.005 PC ae C42:3 0.488 0.52 0.548 0.002 0.532 0.007 0.451 0.544 0.573 0.003 0.466 0.006 0.005 0.45 0.003 0.006 PC ae C42:4 0.674 0.736 0.893 0.877 0.632 0.788 0.841 0.754 0.63 PC ae C42:5 1.58 1.67 1.87 0.29 2.01 0.29 1.46 1.81 1.86 0.123 0.285 1.8 0.258 0.11 0.27 0.115 1.56 0.246 0.269 PC ae C44:3 0.078 0.107 0.106 0.009 0.107 0.011 0.107 0.086 0.111 0.002 0.007 0.104 0.006 0.012 0.011 0.003 0.09 0.011 0.013 PC ae C44:4 0.203 0.25 0.255 0.246 0.244 0.052 0.284 0.236 0.25 0.016 0.042 0.26 0.038 0.012 0.04 0.019 0.289 0.032 0.042 PC ae C44:5 0.957 1.28 1.26 0.042 1.24 0.027 1.17 1.17 1.24 0.016 0.029 1.17 0.029 0.021 0.04 0.007 1.05 0.026 0.033 PC ae C44:6 0.874 1.18 1.11 0.015 1.06 0.017 1.06 1.05 1.06 0.008 0.012 1.09 0.009 0.005 0.014 0.006 1.11 0.01 0.009 SM (OH) C14:1 3.32 3.51 3.89 0.005 3.59 0.001 3.18 3.32 3.68 0.024 3.51 0.022 0.002 0.026 3.01 0.003 0.001 SM (OH) C16:1 2.23 2.66 2.52 0.002 2.53 0.002 2.48 2.26 2.41 0.004 0.004 2.32 0.002 0.001 2.3 SM (OH) C22:1 9.51 9.75 11.5 11.3 0.001 9.73 10.1 11.3 0.002 10.5 0.003 0.001 0.004 8.79 0.001 SM (OH) C22:2 6.35 7.32 8.03 0.002 7.55 6.89 6.87 7.44 0.001 0.003 6.98 0.001 0.001 0.003 6.49 0.004 0.002 SM (OH) C24:1 0.919 1.03 1.16 0.001 1.2 0.005 1.05 1.02 1.11 0.003 0.006 0.99 0.008 0.007 0.002 0.004 0.95 0.004 0.012 SM C16:0 86.9 92.5 98.9 0.012 96.4 0.014 90.2 91.2 99.9 0.013 0.021 94.7 0.017 0.012 0.013 0.004 82.7 0.015 0.011 SM C16:1 11.9 12.2 13.7 0.003 13.1 0.002 12.6 12 13.1 0.001 0.003 12.7 0.001 0.001 0.004 0.001 10.9 0.003 0.002 SM C18:0 15.8 17.6 18.2 0.019 17.7 0.007 17.8 15.8 17.8 0.01 0.036 16.9 0.012 0.014 0.015 0.024 15.6 0.043 0.012 SM C18:1 8.51 10.1 9.72 0.002 9.67 9.87 8.57 9.56 8.99 0.002 0.002 0.001 8.92 0.001 SM C20:2 0.384 0.456 0.481 0.003 0.42 0.001 0.404 0.38 0.442 0.484 0.001 0.003 0.422 0.002 0.001 SM C22:3 0.002 0.001 0.002 0.001 0.003 0.003 SM C24:0 17.8 19.6 22.3 0.002 21.8 0.013 17.9 18.7 20.6 0.005 0.009 19.9 0.01 0.002 0.003 0.004 17.4 0.01 0.006 SM C24:1 35.2 40.3 43.2 0.005 42.7 0.036 39.2 38.7 41.6 0.003 0.02 39.8 0.035 0.002 0.008 0.005 36.1 0.014 0.038 SM C26:0 0.136 0.134 0.165 0.001 0.162 0.002 0.111 0.145 0.131 0.002 0.003 0.167 0.001 0.002 0.159 0.001 0.001 SM C26:1 0.099 0.178 0.242 0.185 0.005 0.212 0.195 0.23 0.001 0.149 0.005 0.003 0.001 0.149 0.004 (C2+C3) / C0 0.173 0.162 0.165 0.144 0.166 0.479 0.327 0.168 0.16 0.055 0.278 0.163 0.338 0.064 0.163 0.067 0.393 0.223 0.551 C12 / C10 0.614 1.49 0.549 1.33 0.563 1.22 2.04 0.587 0.582 1.72 1.61 0.594 1.33 1.38 1.54 1.59 2.17 1.63 1.36 C12 / C12:1 1.7 12.2 1.63 2.15 1.47 0.987 64.6 1.75 1.46 3.58 2.35 1.34 1.42 3.55 2.48 3.41 125 1.87 1.13 C12 / C8 0.821 1.96 0.701 0.804 0.718 0.766 1.26 0.829 0.729 1.27 1.24 0.702 0.875 1.3 1.1 1.42 1.38 0.888 0.775 C14 / C16:1 0.952 28.9 0.858 0.397 0.968 0.434 90.4 1.13 1.22 1.19 0.492 1.12 0.41 2.01 0.537 1.34 203 0.387 0.465 C14:1-OH / C10 0.07 0.022 0.055 0.199 0.049 0.314 0.008 0.058 0.061 0.18 0.235 0.068 0.231 0.12 0.191 0.163 0.006 0.204 0.283 C16 / C16:1 3.81 25.6 3.41 0.235 3.78 0.368 160 3.92 4.91 0.524 0.321 4.39 0.346 1.17 0.228 0.869 350 0.468 0.316 C18 / C18:1 0.291 7.65 0.299 0.319 0.339 0.858 27.6 0.283 0.227 0.499 0.413 0.331 0.695 0.544 0.346 1.75 55 0.354 0.605 C2 / C0 0.164 0.134 0.157 0.112 0.158 0.257 0.224 0.16 0.152 0.045 0.183 0.155 0.232 0.052 0.119 0.056 0.255 0.165 0.296 C3 / C4 1.88 1.15 1.81 0.658 1.81 2.01 1.31 1.85 1.88 0.936 1.37 2.05 1.4 0.767 0.908 0.576 1.3 0.972 2.02 C4 / C0 0.005 0.025 0.004 0.049 0.004 0.111 0.079 0.004 0.004 0.011 0.07 0.004 0.076 0.016 0.048 0.019 0.106 0.059 0.126 C4 / C5 1.42 0.928 1.36 0.671 1.34 0.853 0.845 1.23 1.34 0.569 0.621 1.14 0.673 0.647 0.694 0.876 0.672 0.983 C9 / C10:2 0.787 1.03 0.74 0.951 0.591 0.716 1.07 0.602 0.949 1.79 0.937 0.461 0.984 1.79 1.28 1.38 1.08 1.49 0.683 C9 / C14 0.697 0.023 0.505 0.901 0.557 0.827 0.008 0.525 0.616 0.504 1.04 0.524 0.989 0.372 0.862 0.453 0.004 1.72 0.779 C9 / C14:1-OH 1.96 1.97 1.72 1.58 2.06 1.29 1.28 1.89 2.05 0.904 1.61 1.51 1.66 1.11 2.23 1.04 0.899 2.93 1.36 C9 / C16:1-OH 2.16 2.67 2.44 2.5 2.39 1.5 1.76 1.62 2.76 1.51 3.14 1.56 2.78 0.958 2.55 0.896 1.48 3.42 1.87 CPT-I ratio 0.004 0.046 0.004 0.059 0.004 0.214 0.12 0.004 0.004 0.011 0.098 0.004 0.127 0.016 0.069 0.032 0.164 0.109 0.14 lysoPC a C16:0 / lysoPC a C16:1 59.1 49.4 59.5 1.73 59.5 3.91 57.3 58.9 57.4 3.64 1.82 55.6 2.53 1.8 1.54 5.97 52.3 1.53 2.44 lysoPC a C20:4 / lysoPC a C20:3 3.45 3.81 3.51 0.046 3.47 0.042 4.14 3.56 3.59 1.04 0.176 3.64 0.12 0.1 0.031 0.126 4.18 0.126 0.076 MUFA (PC) 145 172 176 0.368 172 0.522 158 162 168 0.162 0.317 164 0.391 0.173 0.317 0.139 154 0.329 0.47 MUFA (PC) / SFA (PC) 9.73 5.88 9.23 0.291 9.32 0.489 3.76 9.41 9.5 0.368 0.309 9.5 0.373 0.37 0.282 0.324 2.48 0.303 0.451 PC aa C28:1 / PC aa C38:1 2.8 2.55 4.65 5.81 2.96 29 3.24 3.24 2.4 15.5 2.28 11.9 35 70.6 6.37 6.38 10.5 PC aa C28:1 / PC aa C40:2 4.68 6.43 4.87 3.57 4.99 145 6.62 5.32 4.75 37.5 4.84 5.28 7.96 31.7 3.44 7.53 6.65 5.58 9.09 PC aa C36:3 / PC aa C36:4 0.648 0.647 0.66 0.337 0.648 2.08 0.633 0.628 0.634 1.32 0.866 0.643 0.921 0.713 0.531 0.819 0.652 1.12 0.635 PC aa C40:3 / PC aa C42:5 2.07 2.12 1.89 1.45 1.98 0.189 1.94 1.87 1.78 0.27 1.85 0.115 0.247 2.06 0.239 0.164 PC aa C40:5 / PC aa C42:5 29.1 32.6 28.9 28.4 29.2 26.9 27.4 27 31.5 PC ae C32:1 / PC ae C34:1 0.353 0.382 0.338 0.217 0.357 0.167 0.377 0.345 0.346 0.019 0.369 0.339 0.215 0.076 0.196 0.38 0.367 0.575 0.472 PC ae C44:5 / PC ae C42:5 0.607 0.77 0.675 0.144 0.616 0.093 0.803 0.649 0.67 0.13 0.103 0.649 0.112 0.193 0.147 0.062 0.677 0.107 0.124 PUFA (PC) 807 972 1001 0.929 980 0.817 907 898 960 0.353 0.79 925 0.76 0.351 0.873 0.339 896 0.792 0.788 PUFA (PC) / MUFA (PC) 5.57 5.66 5.7 2.53 5.68 1.57 5.73 5.54 5.71 2.19 2.5 5.65 1.94 2.04 2.75 2.43 5.82 2.41 1.68 PUFA (PC) / SFA (PC) 54.2 33.3 52.6 0.734 53 0.765 21.6 52.1 54.2 0.805 0.77 53.7 0.726 0.753 0.776 0.787 14.4 0.729 0.756 SFA (PC) 14.9 29.2 19 1.27 18.5 1.07 42.1 17.2 17.7 0.439 1.03 17.2 1.05 0.467 1.12 0.43 62.1 1.09 1.04 Total (PC+SM) 1166 1391 1430 2.62 1399 2.49 1320 1287 1376 1.02 2.24 1324 2.29 1.06 2.37 0.984 1306 2.31 2.39 Total AC / C0 0.22 0.371 0.208 3.49 0.208 8.48 0.877 0.212 0.202 0.852 5.49 0.206 6.33 1.02 3.71 1.06 1.13 4.89 7.81 Total AC-DC / Total AC 0.011 0.011 0.01 0.158 0.009 0.12 0.002 0.01 0.009 0.15 0.134 0.011 0.138 0.139 0.142 0.156 0.001 0.133 0.138 Total AC-OH / Total AC 0.014 0.01 0.01 0.114 0.01 0.118 0.002 0.012 0.011 0.101 0.14 0.011 0.127 0.103 0.136 0.103 0.001 0.142 0.122 Total lysoPC 247 191 277 3.63 291 3.49 222 261 267 2.14 3.61 269 3.57 2.06 3.54 2.06 271 3.48 3.51 Total lysoPC / Total PC 0.256 0.162 0.232 1.42 0.249 1.45 0.2 0.242 0.233 2.25 1.69 0.243 1.62 2.08 1.53 2.27 0.244 1.57 1.53 Total PC 967 1174 1196 2.56 1171 2.41 1108 1078 1146 0.954 2.13 1106 2.2 0.991 2.31 0.908 1112 2.21 2.3 Total PC aa 869 1052 1075 1.23 1051 1.26 998 968 1031 0.491 1.14 993 1.16 0.505 1.14 0.479 1003 1.16 1.22 Total PC ae 98.1 121 121 1.33 120 1.14 110 110 115 0.463 0.997 113 1.04 0.486 1.18 0.429 109 1.05 1.08 Total SM 199 217 234 0.056 228 0.088 212 209 229 0.066 0.108 218 0.096 0.068 0.058 0.076 194 0.099 0.092 Total SM / Total (SM+PC) 0.171 0.156 0.164 0.022 0.163 0.035 0.16 0.163 0.167 0.065 0.048 0.165 0.042 0.064 0.024 0.077 0.149 0.043 0.038 Total SM / Total PC 0.206 0.185 0.196 0.022 0.195 0.037 0.191 0.194 0.2 0.069 0.051 0.197 0.044 0.068 0.025 0.084 0.174 0.045 0.04 Total SM-non OH 177 193 207 0.046 202 0.08 188 186 203 0.034 0.094 194 0.085 0.034 0.048 0.042 172 0.088 0.076 Total SM-OH 22.3 24.3 27.1 0.01 26.1 0.009 23.3 23.5 25.9 0.033 0.014 24.3 0.012 0.034 0.01 0.034 21.5 0.01 0.016 Total SM-OH / Total SM-non OH 0.126 0.126 0.131 0.215 0.129 0.11 0.124 0.127 0.127 0.976 0.154 0.125 0.138 1.02 0.204 0.814 0.125 0.114 0.205 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name C0 C10 C10:1 C10:2 C12 C12-DC C12:1 C14 C14:1 C14:1-OH C14:2 C14:2-OH C16 C16-OH C16:1 C16:1-OH C16:2 C16:2-OH C18 C18:1 C18:1-OH C18:2 C2 C3 C3-DC (C4-OH) C3-OH C3:1 C4 C4:1 C6 (C4:1-DC) C5 C5-M-DC C5-OH (C3-DC-M) C5:1 C5:1-DC C5-DC (C6-OH) C6:1 C7-DC C8 C9 lysoPC a C14:0 lysoPC a C16:0 lysoPC a C16:1 lysoPC a C17:0 lysoPC a C18:0 lysoPC a C18:1 lysoPC a C18:2 lysoPC a C20:3 lysoPC a C20:4 lysoPC a C24:0 lysoPC a C26:0 lysoPC a C26:1 lysoPC a C28:0 lysoPC a C28:1 PC aa C24:0 PC aa C26:0 PC aa C28:1 PC aa C30:0 PC aa C30:2 PC aa C32:0 PC aa C32:1 PC aa C32:2 PC aa C32:3 PC aa C34:1 PC aa C34:2 PC aa C34:3 PC aa C34:4 PC aa C36:0 PC aa C36:1 PC aa C36:2 PC aa C36:3 PC aa C36:4 PC aa C36:5 PC aa C36:6 PC aa C38:0 PC aa C38:1 PC aa C38:3 PC aa C38:4 PC aa C38:5 PC aa C38:6 PC aa C40:1 PC aa C40:2 PC aa C40:3 PC aa C40:4 PC aa C40:5 PC aa C40:6 PC aa C42:0 PC aa C42:1 PC aa C42:2 PC aa C42:4 PC aa C42:5 PC aa C42:6 PC ae C30:0 PC ae C30:1 PC ae C30:2 PC ae C32:1 PC ae C32:2 PC ae C34:0 PC ae C34:1 PC ae C34:2 PC ae C34:3 PC ae C36:0 PC ae C36:1 PC ae C36:2 PC ae C36:3 PC ae C36:4 PC ae C36:5 PC ae C38:0 PC ae C38:1 PC ae C38:2 PC ae C38:3 PC ae C38:4 PC ae C38:5 PC ae C38:6 PC ae C40:1 PC ae C40:2 PC ae C40:3 PC ae C40:4 PC ae C40:5 PC ae C40:6 PC ae C42:0 PC ae C42:1 PC ae C42:2 PC ae C42:3 PC ae C42:4 PC ae C42:5 PC ae C44:3 PC ae C44:4 PC ae C44:5 PC ae C44:6 SM (OH) C14:1 SM (OH) C16:1 SM (OH) C22:1 SM (OH) C22:2 SM (OH) C24:1 SM C16:0 SM C16:1 SM C18:0 SM C18:1 SM C20:2 SM C22:3 SM C24:0 SM C24:1 SM C26:0 SM C26:1 (C2+C3) / C0 C12 / C10 C12 / C12:1 C12 / C8 C14 / C16:1 C14:1-OH / C10 C16 / C16:1 C18 / C18:1 C2 / C0 C3 / C4 C4 / C0 C4 / C5 C9 / C10:2 C9 / C14 C9 / C14:1-OH C9 / C16:1-OH CPT-I ratio lysoPC a C16:0 / lysoPC a C16:1 lysoPC a C20:4 / lysoPC a C20:3 MUFA (PC) MUFA (PC) / SFA (PC) PC aa C28:1 / PC aa C38:1 PC aa C28:1 / PC aa C40:2 PC aa C36:3 / PC aa C36:4 PC aa C40:3 / PC aa C42:5 PC aa C40:5 / PC aa C42:5 PC ae C32:1 / PC ae C34:1 PC ae C44:5 / PC ae C42:5 PUFA (PC) PUFA (PC) / MUFA (PC) PUFA (PC) / SFA (PC) SFA (PC) Total (PC+SM) Total AC / C0 Total AC-DC / Total AC Total AC-OH / Total AC Total lysoPC Total lysoPC / Total PC Total PC Total PC aa Total PC ae Total SM Total SM / Total (SM+PC) Total SM / Total PC Total SM-non OH Total SM-OH Total SM-OH / Total SM-non OH METABOLITES_END #END