#METABOLOMICS WORKBENCH goncalog_20210305_191823 DATATRACK_ID:2517 STUDY_ID:ST001726 ANALYSIS_ID:AN002811 PROJECT_ID:PR001106 VERSION 1 CREATED_ON March 24, 2021, 11:55 am #PROJECT PR:PROJECT_TITLE Long-term metabolomics reference material PR:PROJECT_TYPE NMR metabolomics reference material PR:PROJECT_SUMMARY Description of a novel method for the production of stable sustainable long term PR:PROJECT_SUMMARY Biologic reference materials. PR:INSTITUTE University of Georgia PR:DEPARTMENT Microbiology, Biochemistry, Complex Carbohydrate Research Center PR:LABORATORY Edison Lab PR:LAST_NAME Gouveia PR:FIRST_NAME Goncalo Jorge Peres PR:ADDRESS 550, Apt 4, willow str, apt 4 PR:EMAIL goncalog@uga.edu PR:PHONE 7063087500 PR:FUNDING_SOURCE NIH Metabolomics Common fund PR:CONTRIBUTORS Amanda Shaver, Briana Gaircia, Alison Morse, Erik Andersen, Arthur Edison, PR:CONTRIBUTORS Lauren McIntyre #STUDY ST:STUDY_TITLE Long term metabolomics refrence material ST:STUDY_TYPE nmr metabolomics reference material method ST:STUDY_SUMMARY Description of a novel method for the production of stable sustainable long term ST:STUDY_SUMMARY Biologic reference materials. ST:INSTITUTE University of Georgia ST:DEPARTMENT Complex carbohydrate research Center (CCRC) ST:LABORATORY Edison Lab ST:LAST_NAME Gouveia ST:FIRST_NAME Goncalo Jorge Peres ST:ADDRESS 550, Apt 4, willow str, apt 4 ST:EMAIL goncalog@uga.edu ST:PHONE 7063087500 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 63 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Escherichia coli SU:TAXONOMY_ID 562 SU:GENOTYPE_STRAIN HT115 SU:GENDER Not applicable SU:CELL_BIOSOURCE_OR_SUPPLIER CGC - caenorhabditis genetic center - University of Minesota #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS celegans aos129_ga_ms2_NMR_D2O_6 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=5 SUBJECT_SAMPLE_FACTORS celegans aos149_ga_ms2_NMR_D2O_9 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=8 SUBJECT_SAMPLE_FACTORS celegans aos27_ga_ms3_NMR_D2O_11 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=10 SUBJECT_SAMPLE_FACTORS celegans aos43_ga_ms4_NMR_D2O_13 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=12 SUBJECT_SAMPLE_FACTORS celegans aos54_ga_bku_NMR_D2O_17 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=16 SUBJECT_SAMPLE_FACTORS celegans aos78_ga_ms4_NMR_D2O_22 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=21 SUBJECT_SAMPLE_FACTORS celegans aos99_ga_ms2_NMR_D2O_26 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=26 SUBJECT_SAMPLE_FACTORS celegans aos113_ga_ms1_NMR_D2O_28 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=28 SUBJECT_SAMPLE_FACTORS celegans aos167_ga_ms3_NMR_D2O_31 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=31 SUBJECT_SAMPLE_FACTORS celegans aos188_ga_ms3_NMR_D2O_36 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=36 SUBJECT_SAMPLE_FACTORS celegans aos200_ga_ms2_NMR_D2O_39 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=39 SUBJECT_SAMPLE_FACTORS celegans aos53_ga_ms2_NMR_D2O_40 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=40 SUBJECT_SAMPLE_FACTORS celegans aos185_ga_ms2_NMR_D2O_51 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=45 SUBJECT_SAMPLE_FACTORS celegans aos27_ga_ms4_NMR_D2O_52 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=46 SUBJECT_SAMPLE_FACTORS celegans aos38_ga_ms2_NMR_D2O_57 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=51 SUBJECT_SAMPLE_FACTORS celegans aos43_ga_bku_NMR_D2O_60 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=54 SUBJECT_SAMPLE_FACTORS celegans aos54_ga_bku2_NMR_D2O_61 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=55 SUBJECT_SAMPLE_FACTORS celegans aos69_ga_ms1_NMR_D2O_64 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=58 SUBJECT_SAMPLE_FACTORS celegans aos90_ga_ms3_NMR_D2O_66 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=60 SUBJECT_SAMPLE_FACTORS celegans aos99_ga_ms2_NMR_D2O_68 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=62 SUBJECT_SAMPLE_FACTORS celegans aos87_co_ms3_NMR_D2O_72 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=67 SUBJECT_SAMPLE_FACTORS celegans aos92_ga_ms2_NMR_D2O_77 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=72 SUBJECT_SAMPLE_FACTORS celegans aos107_ga_bku_NMR_D2O_80 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=75 SUBJECT_SAMPLE_FACTORS celegans aos113_ga_ms1_NMR_D2O_84 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=79 SUBJECT_SAMPLE_FACTORS celegans aos140_ga_ms3_NMR_D2O_87 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=82 SUBJECT_SAMPLE_FACTORS celegans aos180_ga_ms2_NMR_D2O_89 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=84 SUBJECT_SAMPLE_FACTORS celegans aos181_ga_ms2_NMR_D2O_99 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=88 SUBJECT_SAMPLE_FACTORS celegans aos196_ga_ms2_NMR_D2O_101 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=90 SUBJECT_SAMPLE_FACTORS celegans aos41_ga_ms2_NMR_D2O_104 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=93 SUBJECT_SAMPLE_FACTORS celegans aos44_ga_ms2_NMR_D2O_106 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=95 SUBJECT_SAMPLE_FACTORS celegans aos54_ga_ms4_NMR_D2O_111 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=100 SUBJECT_SAMPLE_FACTORS celegans aos69_ga_ms3_NMR_D2O_114 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=103 SUBJECT_SAMPLE_FACTORS celegans aos75_ga_ms4_NMR_D2O_115 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=104 SUBJECT_SAMPLE_FACTORS celegans aos87_ga_ms3_NMR_D2O_118 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=107 SUBJECT_SAMPLE_FACTORS celegans aos102_ga_ms3_NMR_D2O_122 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=112 SUBJECT_SAMPLE_FACTORS celegans aos113_ga_ms1_NMR_D2O_124 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=114 SUBJECT_SAMPLE_FACTORS celegans aos140_gt_ms3_NMR_D2O_130 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=120 SUBJECT_SAMPLE_FACTORS celegans aos167_ga_ms4_NMR_D2O_132 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=122 SUBJECT_SAMPLE_FACTORS celegans aos196_ga_ms3_NMR_D2O_135 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=125 SUBJECT_SAMPLE_FACTORS celegans aos198_ga_ms2_NMR_D2O_137 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=127 SUBJECT_SAMPLE_FACTORS celegans aos99_ga_ms2_NMR_D2O_141 sample_type:PD1074 Replicate=rep 1; RAW_FILE_NAME=131 SUBJECT_SAMPLE_FACTORS celegans solera_NMR_D2O_3 sample_type:IBAT Replicate=rep 1; RAW_FILE_NAME=2 SUBJECT_SAMPLE_FACTORS celegans solera_NMR_D2O_44 sample_type:IBAT Replicate=rep 1; RAW_FILE_NAME=23 SUBJECT_SAMPLE_FACTORS celegans solera_NMR_D2O_49 sample_type:IBAT Replicate=rep 1; RAW_FILE_NAME=43 SUBJECT_SAMPLE_FACTORS celegans solera_NMR_D2O_92 sample_type:IBAT Replicate=rep 1; RAW_FILE_NAME=64 SUBJECT_SAMPLE_FACTORS celegans solera_NMR_D2O_97 sample_type:IBAT Replicate=rep 1; RAW_FILE_NAME=86 SUBJECT_SAMPLE_FACTORS celegans solera_NMR_D2O_144 sample_type:IBAT Replicate=rep 1; RAW_FILE_NAME=110 SUBJECT_SAMPLE_FACTORS celegans pooled_pd1074_NMR_D2O_43 sample_type:poolQC Replicate=rep 1; RAW_FILE_NAME=43 SUBJECT_SAMPLE_FACTORS celegans pooled_pd1074_NMR_D2O_91 sample_type:poolQC Replicate=rep 2; RAW_FILE_NAME=91 SUBJECT_SAMPLE_FACTORS celegans pooled_pd1074_NMR_D2O_143 sample_type:poolQC Replicate=rep 3; RAW_FILE_NAME=143 SUBJECT_SAMPLE_FACTORS ecoli GG_1a sample_type:individual batch1 Replicate=rep 1; RAW_FILE_NAME=2 SUBJECT_SAMPLE_FACTORS ecoli GG_1b sample_type:individual batch1 Replicate=rep 2; RAW_FILE_NAME=3 SUBJECT_SAMPLE_FACTORS ecoli GG_1c sample_type:individual batch1 Replicate=rep 3; RAW_FILE_NAME=4 SUBJECT_SAMPLE_FACTORS ecoli GG_2a sample_type:individual batch2 Replicate=rep 1; RAW_FILE_NAME=5 SUBJECT_SAMPLE_FACTORS ecoli GG_2b sample_type:individual batch2 Replicate=rep 2; RAW_FILE_NAME=6 SUBJECT_SAMPLE_FACTORS ecoli GG_2c sample_type:individual batch2 Replicate=rep 3; RAW_FILE_NAME=7 SUBJECT_SAMPLE_FACTORS ecoli GG_3a sample_type:individual batch3 Replicate=rep 1; RAW_FILE_NAME=8 SUBJECT_SAMPLE_FACTORS ecoli GG_3b sample_type:individual batch3 Replicate=rep 2; RAW_FILE_NAME=9 SUBJECT_SAMPLE_FACTORS ecoli GG_3c sample_type:individual batch3 Replicate=rep 3; RAW_FILE_NAME=10 SUBJECT_SAMPLE_FACTORS ecoli GG_4a sample_type:individual batch4 Replicate=rep 1; RAW_FILE_NAME=11 SUBJECT_SAMPLE_FACTORS ecoli GG_4b sample_type:individual batch4 Replicate=rep 2; RAW_FILE_NAME=12 SUBJECT_SAMPLE_FACTORS ecoli GG_4c sample_type:individual batch4 Replicate=rep 3; RAW_FILE_NAME=13 SUBJECT_SAMPLE_FACTORS ecoli GG_5a sample_type:individual batch5 Replicate=rep 1; RAW_FILE_NAME=14 SUBJECT_SAMPLE_FACTORS ecoli GG_5b sample_type:individual batch5 Replicate=rep 2; RAW_FILE_NAME=15 SUBJECT_SAMPLE_FACTORS ecoli GG_5c sample_type:individual batch5 Replicate=rep 3; RAW_FILE_NAME=16 SUBJECT_SAMPLE_FACTORS ecoli GG_6a sample_type:individual batch6 Replicate=rep 1; RAW_FILE_NAME=17 SUBJECT_SAMPLE_FACTORS ecoli GG_6b sample_type:individual batch6 Replicate=rep 2; RAW_FILE_NAME=18 SUBJECT_SAMPLE_FACTORS ecoli GG_6c sample_type:individual batch6 Replicate=rep 3; RAW_FILE_NAME=19 SUBJECT_SAMPLE_FACTORS ecoli GG_7a sample_type:individual batch7 Replicate=rep 1; RAW_FILE_NAME=20 SUBJECT_SAMPLE_FACTORS ecoli GG_7b sample_type:individual batch7 Replicate=rep 2; RAW_FILE_NAME=21 SUBJECT_SAMPLE_FACTORS ecoli GG_7c sample_type:individual batch7 Replicate=rep 3; RAW_FILE_NAME=22 SUBJECT_SAMPLE_FACTORS ecoli GG_8a sample_type:individual batch8 Replicate=rep 1; RAW_FILE_NAME=23 SUBJECT_SAMPLE_FACTORS ecoli GG_8b sample_type:individual batch8 Replicate=rep 2; RAW_FILE_NAME=24 SUBJECT_SAMPLE_FACTORS ecoli GG_8c sample_type:individual batch8 Replicate=rep 3; RAW_FILE_NAME=25 SUBJECT_SAMPLE_FACTORS ecoli GG_9a sample_type:individual batch9 Replicate=rep 1; RAW_FILE_NAME=26 SUBJECT_SAMPLE_FACTORS ecoli GG_9b sample_type:individual batch9 Replicate=rep 2; RAW_FILE_NAME=27 SUBJECT_SAMPLE_FACTORS ecoli GG_9c sample_type:individual batch9 Replicate=rep 3; RAW_FILE_NAME=28 SUBJECT_SAMPLE_FACTORS ecoli GG_10a sample_type:individual batch10 Replicate=rep 1; RAW_FILE_NAME=29 SUBJECT_SAMPLE_FACTORS ecoli GG_10b sample_type:individual batch10 Replicate=rep 2; RAW_FILE_NAME=30 SUBJECT_SAMPLE_FACTORS ecoli GG_10c sample_type:individual batch10 Replicate=rep 3; RAW_FILE_NAME=31 SUBJECT_SAMPLE_FACTORS ecoli GG_11a sample_type:individual batch11 Replicate=rep 1; RAW_FILE_NAME=32 SUBJECT_SAMPLE_FACTORS ecoli GG_11b sample_type:individual batch11 Replicate=rep 2; RAW_FILE_NAME=33 SUBJECT_SAMPLE_FACTORS ecoli GG_11c sample_type:individual batch11 Replicate=rep 3; RAW_FILE_NAME=34 SUBJECT_SAMPLE_FACTORS ecoli GG_1_5a sample_type:IBAT_batch1 Replicate=rep 1; RAW_FILE_NAME=35 SUBJECT_SAMPLE_FACTORS ecoli GG_1_5b sample_type:IBAT_batch1 Replicate=rep 2; RAW_FILE_NAME=37 SUBJECT_SAMPLE_FACTORS ecoli GG_1_5c sample_type:IBAT_batch1 Replicate=rep 3; RAW_FILE_NAME=38 SUBJECT_SAMPLE_FACTORS ecoli GG_2_6a sample_type:IBAT_batch2 Replicate=rep 1; RAW_FILE_NAME=39 SUBJECT_SAMPLE_FACTORS ecoli GG_2_6b sample_type:IBAT_batch2 Replicate=rep 2; RAW_FILE_NAME=40 SUBJECT_SAMPLE_FACTORS ecoli GG_2_6c sample_type:IBAT_batch2 Replicate=rep 3; RAW_FILE_NAME=41 SUBJECT_SAMPLE_FACTORS ecoli GG_3_7a sample_type:IBAT_batch3 Replicate=rep 1; RAW_FILE_NAME=42 SUBJECT_SAMPLE_FACTORS ecoli GG_3_7b sample_type:IBAT_batch3 Replicate=rep 2; RAW_FILE_NAME=43 SUBJECT_SAMPLE_FACTORS ecoli GG_3_7c sample_type:IBAT_batch3 Replicate=rep 3; RAW_FILE_NAME=44 SUBJECT_SAMPLE_FACTORS ecoli GG_4_8a sample_type:IBAT_batch4 Replicate=rep 1; RAW_FILE_NAME=45 SUBJECT_SAMPLE_FACTORS ecoli GG_4_8b sample_type:IBAT_batch4 Replicate=rep 2; RAW_FILE_NAME=46 SUBJECT_SAMPLE_FACTORS ecoli GG_4_8c sample_type:IBAT_batch4 Replicate=rep 3; RAW_FILE_NAME=47 SUBJECT_SAMPLE_FACTORS ecoli GG_5_9a sample_type:IBAT_batch5 Replicate=rep 1; RAW_FILE_NAME=48 SUBJECT_SAMPLE_FACTORS ecoli GG_5_9b sample_type:IBAT_batch5 Replicate=rep 2; RAW_FILE_NAME=49 SUBJECT_SAMPLE_FACTORS ecoli GG_5_9c sample_type:IBAT_batch5 Replicate=rep 3; RAW_FILE_NAME=50 SUBJECT_SAMPLE_FACTORS ecoli GG_6_10a sample_type:IBAT_batch6 Replicate=rep 1; RAW_FILE_NAME=51 SUBJECT_SAMPLE_FACTORS ecoli GG_6_10b sample_type:IBAT_batch6 Replicate=rep 2; RAW_FILE_NAME=52 SUBJECT_SAMPLE_FACTORS ecoli GG_6_10c sample_type:IBAT_batch6 Replicate=rep 3; RAW_FILE_NAME=53 SUBJECT_SAMPLE_FACTORS ecoli GG_7_11a sample_type:IBAT_batch7 Replicate=rep 1; RAW_FILE_NAME=54 SUBJECT_SAMPLE_FACTORS ecoli GG_7_11b sample_type:IBAT_batch7 Replicate=rep 2; RAW_FILE_NAME=55 SUBJECT_SAMPLE_FACTORS ecoli GG_7_11c sample_type:IBAT_batch7 Replicate=rep 3; RAW_FILE_NAME=56 SUBJECT_SAMPLE_FACTORS ecoli GG_8_1a sample_type:IBAT_batch8 Replicate=rep 1; RAW_FILE_NAME=57 SUBJECT_SAMPLE_FACTORS ecoli GG_8_1b sample_type:IBAT_batch8 Replicate=rep 2; RAW_FILE_NAME=58 SUBJECT_SAMPLE_FACTORS ecoli GG_8_1c sample_type:IBAT_batch8 Replicate=rep 3; RAW_FILE_NAME=59 SUBJECT_SAMPLE_FACTORS ecoli GG_9_2a sample_type:IBAT_batch9 Replicate=rep 1; RAW_FILE_NAME=60 SUBJECT_SAMPLE_FACTORS ecoli GG_9_2b sample_type:IBAT_batch9 Replicate=rep 2; RAW_FILE_NAME=61 SUBJECT_SAMPLE_FACTORS ecoli GG_9_2c sample_type:IBAT_batch9 Replicate=rep 3; RAW_FILE_NAME=62 SUBJECT_SAMPLE_FACTORS ecoli GG_10_3a sample_type:IBAT_batch10 Replicate=rep 1; RAW_FILE_NAME=63 SUBJECT_SAMPLE_FACTORS ecoli GG_10_3b sample_type:IBAT_batch10 Replicate=rep 2; RAW_FILE_NAME=64 SUBJECT_SAMPLE_FACTORS ecoli GG_10_3c sample_type:IBAT_batch10 Replicate=rep 3; RAW_FILE_NAME=65 #COLLECTION CO:COLLECTION_SUMMARY Collection of the two sample types was carried out very differently and further CO:COLLECTION_SUMMARY information can be seen in the attached protocols. Both C. elegans and E. coli CO:COLLECTION_SUMMARY were grown in bioreactors washed and stored at -80 freezer. CO:COLLECTION_PROTOCOL_FILENAME goncalog_20210305_191823_PR_CO_BioStat_protocol_ecoli.docx;AOS_Extraction_Protocol_09March2020.docx CO:SAMPLE_TYPE C. elegans #TREATMENT TR:TREATMENT_SUMMARY The groups of samples to be compared are different combinations of multiple TR:TREATMENT_SUMMARY samples to reduce variance. Therefore the treatment is just different schema TR:TREATMENT_SUMMARY that is described in the puclished manuscript and protocols attached #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Two different protocols were used for each of the different organisms. see SP:SAMPLEPREP_SUMMARY attached documentation SP:SAMPLEPREP_PROTOCOL_FILENAME goncalog_20210305_191823_PR_CO_BioStat_protocol_ecoli.docx;AOS_Extraction_Protocol_09March2020.docx SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD water, methanol and IPA extractions SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION D2O SP:SAMPLE_DERIVATIZATION n/a SP:SAMPLE_SPIKING n/a #ANALYSIS AN:DATA_FORMAT bruker #NMR NM:INSTRUMENT_NAME 800Mhz Avance III HD NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:NMR_COMMENTS processing parameter and acquisition can be found on the data NM:SPECTROMETER_FREQUENCY 800 NM:NMR_PROBE TCI - cryo-probe NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 1.7 mm NM:SHIMMING_METHOD TopShim NM:PULSE_SEQUENCE noesypr1d NM:WATER_SUPPRESSION presat NM:NUMBER_OF_SCANS 128 NM:DUMMY_SCANS 8 NM:SPECTRAL_WIDTH 20 ppm NM:LINE_BROADENING 2 NM:APODIZATION Exponential NM:BASELINE_CORRECTION_METHOD Polynomial order 1 NM:CHEMICAL_SHIFT_REF_STD 0.00 ppm DSS NM:BINNED_INCREMENT na NM:BINNED_DATA_PROTOCOL_FILE na NM:BINNED_DATA_EXCLUDED_RANGE na #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS peak height NMR_METABOLITE_DATA_START Samples aos129_ga_ms2_NMR_D2O_6 aos149_ga_ms2_NMR_D2O_9 aos27_ga_ms3_NMR_D2O_11 aos43_ga_ms4_NMR_D2O_13 aos54_ga_bku_NMR_D2O_17 aos78_ga_ms4_NMR_D2O_22 aos99_ga_ms2_NMR_D2O_26 aos113_ga_ms1_NMR_D2O_28 aos167_ga_ms3_NMR_D2O_31 aos188_ga_ms3_NMR_D2O_36 aos200_ga_ms2_NMR_D2O_39 aos53_ga_ms2_NMR_D2O_40 aos185_ga_ms2_NMR_D2O_51 aos27_ga_ms4_NMR_D2O_52 aos38_ga_ms2_NMR_D2O_57 aos43_ga_bku_NMR_D2O_60 aos54_ga_bku2_NMR_D2O_61 aos69_ga_ms1_NMR_D2O_64 aos90_ga_ms3_NMR_D2O_66 aos99_ga_ms2_NMR_D2O_68 aos87_co_ms3_NMR_D2O_72 aos92_ga_ms2_NMR_D2O_77 aos107_ga_bku_NMR_D2O_80 aos113_ga_ms1_NMR_D2O_84 aos140_ga_ms3_NMR_D2O_87 aos180_ga_ms2_NMR_D2O_89 aos181_ga_ms2_NMR_D2O_99 aos196_ga_ms2_NMR_D2O_101 aos41_ga_ms2_NMR_D2O_104 aos44_ga_ms2_NMR_D2O_106 aos54_ga_ms4_NMR_D2O_111 aos69_ga_ms3_NMR_D2O_114 aos75_ga_ms4_NMR_D2O_115 aos87_ga_ms3_NMR_D2O_118 aos102_ga_ms3_NMR_D2O_122 aos113_ga_ms1_NMR_D2O_124 aos140_gt_ms3_NMR_D2O_130 aos167_ga_ms4_NMR_D2O_132 aos196_ga_ms3_NMR_D2O_135 aos198_ga_ms2_NMR_D2O_137 aos99_ga_ms2_NMR_D2O_141 solera_NMR_D2O_3 solera_NMR_D2O_44 solera_NMR_D2O_49 solera_NMR_D2O_92 solera_NMR_D2O_97 solera_NMR_D2O_144 pooled_pd1074_NMR_D2O_43 pooled_pd1074_NMR_D2O_91 pooled_pd1074_NMR_D2O_143 GG_1a GG_1b GG_1c GG_2a GG_2b GG_2c GG_3a GG_3b GG_3c GG_4a GG_4b GG_4c GG_5a GG_5b GG_5c GG_6a GG_6b GG_6c GG_7a GG_7b GG_7c GG_8a GG_8b GG_8c GG_9a GG_9b GG_9c GG_10a GG_10b GG_10c GG_11a GG_11b GG_11c GG_1_5a GG_1_5b GG_1_5c GG_2_6a GG_2_6b GG_2_6c GG_3_7a GG_3_7b GG_3_7c GG_4_8a GG_4_8b GG_4_8c GG_5_9a GG_5_9b GG_5_9c GG_6_10a GG_6_10b GG_6_10c GG_7_11a GG_7_11b GG_7_11c GG_8_1a GG_8_1b GG_8_1c GG_9_2a GG_9_2b GG_9_2c GG_10_3a GG_10_3b GG_10_3c Factors sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:PD1074 sample_type:IBAT sample_type:IBAT sample_type:IBAT sample_type:IBAT sample_type:IBAT sample_type:IBAT sample_type:poolQC sample_type:poolQC sample_type:poolQC sample_type:individual batch1 sample_type:individual batch1 sample_type:individual batch1 sample_type:individual batch2 sample_type:individual batch2 sample_type:individual batch2 sample_type:individual batch3 sample_type:individual batch3 sample_type:individual batch3 sample_type:individual batch4 sample_type:individual batch4 sample_type:individual batch4 sample_type:individual batch5 sample_type:individual batch5 sample_type:individual batch5 sample_type:individual batch6 sample_type:individual batch6 sample_type:individual batch6 sample_type:individual batch7 sample_type:individual batch7 sample_type:individual batch7 sample_type:individual batch8 sample_type:individual batch8 sample_type:individual batch8 sample_type:individual batch9 sample_type:individual batch9 sample_type:individual batch9 sample_type:individual batch10 sample_type:individual batch10 sample_type:individual batch10 sample_type:individual batch11 sample_type:individual batch11 sample_type:individual batch11 sample_type:IBAT_batch1 sample_type:IBAT_batch1 sample_type:IBAT_batch1 sample_type:IBAT_batch2 sample_type:IBAT_batch2 sample_type:IBAT_batch2 sample_type:IBAT_batch3 sample_type:IBAT_batch3 sample_type:IBAT_batch3 sample_type:IBAT_batch4 sample_type:IBAT_batch4 sample_type:IBAT_batch4 sample_type:IBAT_batch5 sample_type:IBAT_batch5 sample_type:IBAT_batch5 sample_type:IBAT_batch6 sample_type:IBAT_batch6 sample_type:IBAT_batch6 sample_type:IBAT_batch7 sample_type:IBAT_batch7 sample_type:IBAT_batch7 sample_type:IBAT_batch8 sample_type:IBAT_batch8 sample_type:IBAT_batch8 sample_type:IBAT_batch9 sample_type:IBAT_batch9 sample_type:IBAT_batch9 sample_type:IBAT_batch10 sample_type:IBAT_batch10 sample_type:IBAT_batch10 ce_AMP_sulfate 6444966228 10319842765 4681254236 17560822869 5800089850 10703126394 15646919864 7515632358 12200378353 7221470054 19688393789 4851428822 22798043424 3966652831 9486466246 17388056834 29703482170 4562419466 22966307483 15163479973 6232487139 18835490048 5346425445 7317206739 10060946526 6140745642 19029188726 6964610145 5969300804 5092415062 5699755974 4372318892 17711615340 3170830528 3195864799 7143361068 10388881315 10190818494 8925860963 6791310777 14461555389 6435848835 6638950101 7246850004 7074586301 6122469824 5573549616 13464840945 13329691524 8672632494 ce_Benzoate 3056136550 3389288721 3324651949 3980192304 2929324596 2892835891 3431281685 2911567880 1843816951 2177985698 3827267033 2705506597 7541775602 1390987274 1496022903 4921295543 4214553723 2115947960 3498849217 3985552465 751004638.6 2267327166 425351562.1 2378512693 1827116152 1474573693 1600600904 1062527943 1406513370 1608438939 2225328266 1888515047 4388429421 452499897.9 361636491.1 1617595999 1450318402 1428138180 1466529511 1151634813 2019993333 3035317341 4095527377 4500535944 4616811414 848419105.1 1586786670 3552437441 2350427795 1595805298 ce_Phenylalanine 701505136.3 871917268.3 1793359340 3770479798 1213102363 2164499787 3255543096 943679047 1506268852 1303603341 4130843397 1058749981 5928670815 610409472 1717412117 4147410892 5887538198 638732442.8 6215563203 3956086221 1435542908 5595193094 2036759081 1256338570 2162481348 1952565370 4380643975 2414612066 1604097167 644470982 857445130.1 668170880.1 5591313143 1604956622 1562225116 968928224.3 1936384275 1689721297 161185798.1 683687182.2 3598860294 7299207261 3216771662 4479775922 3556078478 3221045066 2591485775 1989104224 2513194375 2039061931 ce_Tyrosine 985960797.3 2141149530 2359563826 5433696546 1351518767 2306735078 4452058086 1250124038 2955688765 2061141361 5741318715 1605928163 8678948608 769539844.9 2684228972 5047413878 6546828430 786890384.4 6357924540 5052523420 1829291137 6545813978 3445342953 1385959218 3066500971 2230166505 5816377488 2496155460 2303771036 995357139.1 1206481297 753125392.3 6258677241 1668817173 1795779202 1253958300 2754676483 2695644945 2368871965 758057329.2 4321994059 8768666872 5594367639 6771048256 6013442565 5634155536 5019832351 3360221933 3906386489 2747480943 ce_UDP_GlcNAc 1161871908 1329681708 286932430.6 2857201051 1389977714 1760900578 2366436312 1250966509 1839966601 499601477.1 2550858579 971456204.1 3005868491 403464083.5 1984093201 2394240879 3144421622 770127651.7 2866796552 2651905375 286932430.6 2604599602 864515136.8 1441239577 2015095242 1471680470 3628494548 1672493926 981290055.8 997932573.7 1098968333 286932430.6 2999857654 747039471.2 1023285405 1156722037 1680175572 1694650168 1587717003 991581669.8 2038036685 1437310584 1205966667 1211744320 1185873266 1155276197 977178882 1774964127 1625254848 1391060806 ce_Allantoin 3407179794 2499231213 2180016070 8408414552 2870623864 5009374019 5293394444 2798062082 5115127137 2038120263 13019695228 2858298604 12932950628 646320698.7 4746233399 6715198854 7182668151 1623806737 5783849938 5894102934 919110999.4 6142189159 463044208.8 3215901820 4393769784 4387754562 6035330733 5804939161 1618225420 1980946623 2234314751 1635102085 4326635512 463044208.8 463044208.8 2476721886 3431878123 4586893758 6095077613 2515011408 4237913748 4224202304 3852219852 3834327591 3578956072 3424850443 2335269264 5470388302 4039007953 3695961523 ce_Trehalose_1 79295873647 69754829439 39458358042 36674663799 40171279536 70664379566 83215871645 37121829707 92226529488 14085376203 81485333567 41444080622 69988394146 5063045517 54944048315 33593417850 1.78E+11 16804763390 1.17E+11 1.01E+11 64486737967 1.12E+11 34871588340 40174490558 42485576494 33381544631 1.20E+11 71151166571 7971236294 39892228891 34482440142 15719761766 94453513275 63483149752 84016580238 37476073960 39581348566 85376908518 64086893162 41404629365 87618713885 1.45E+11 1.46E+11 1.61E+11 1.62E+11 1.38E+11 1.30E+11 64435467211 60889563956 62119681319 ce_Glucose 4895934883 4997734025 2938628244 6342366582 4351282830 7306467632 6766662556 3725404265 6511024384 2694760798 9017899202 2530509128 7088396603 1569037422 5289824736 6257722389 11747212329 2858041656 7038282556 7616044512 181577908.3 8665035135 2245464641 4846226202 5606727703 2740509966 8848683151 6706909782 2754519176 3463876356 3725336882 3039134751 12368205613 1255659989 1760539099 3641137132 4607125860 6467262437 6590274419 2741748373 6715790706 8379853289 9112291083 9850680768 9586884573 6877285843 6881653396 6179560797 4473423539 5184714872 ce_Trehalose_2 41440711486 36166641249 32970378691 24721648511 22031859130 39463687638 42104343779 19469073865 44727843319 22468957564 45758576405 23077065850 42409760198 3414807505 29093042355 23283741947 88946303432 9699163080 61299589745 51750907082 33094200993 60690128293 21011516848 21710600955 23177372851 18254271560 62379624991 39260401887 5016806947 19407829255 17665254635 8894503354 51848810549 29700114476 59536113240 19053192591 21426265087 41323447983 34517622759 21341305996 41610008253 91405016392 88037838248 1.00E+11 95753729862 77712584419 72641892469 35157096552 32778515244 33244466075 ce_Betaine 5.50E+11 1.62E+11 1.38E+11 2.02E+11 92992138502 1.48E+11 5.48E+11 75553157473 6.91E+11 1.04E+12 4.93E+11 1.38E+11 1.13E+12 17361603436 1.72E+11 1.90E+11 4.82E+11 56979050683 5.69E+11 6.70E+11 1.43E+11 6.45E+11 2.35E+11 95995771069 1.53E+11 2.73E+11 5.10E+11 3.32E+11 71213936533 61390250286 73377942293 51239292257 5.87E+11 1.31E+11 1.52E+11 80008611539 1.44E+11 6.22E+11 2.95E+11 1.23E+11 5.56E+11 1.17E+12 1.07E+12 1.21E+12 1.16E+12 9.69E+11 8.82E+11 5.69E+11 3.09E+11 2.68E+11 ce_Cadaverine 19199283084 22590980859 18511044431 26589963451 12315779559 24227698347 31811938899 18444056321 28492646096 10310108063 54138630794 20624904303 38193185543 3078544333 33497915584 27306657162 77441151102 12230580009 65100985831 31893334378 20485277842 47037001980 26432195985 15399324796 16299912659 18170421916 30419720529 31851144982 13557301865 8357679675 13416388188 9696856969 52479930082 31854932075 28361737632 19250795779 23847372744 25391940872 38663991799 16588598677 29152256430 18072084914 14561423794 16245953603 12910271567 12291698295 15972627704 27000160242 34146953287 28416636677 ce_Putrescine_1 19054602587 14466086908 17457440749 32644180452 10173727944 24297015748 32625583936 11046965841 19686977392 7650070305 33750202689 6110572927 43824964981 6161039473 23707762489 31481335621 36775567699 8061314254 52289284648 36287412387 16113137889 43178169912 16782652771 9936441705 19112387361 14299502775 43469860191 17542742436 12872523421 7255477090 9052473058 7173164649 50102719420 14242487785 10447331388 10236638037 20950265527 16007779520 15838558964 7505375427 30098145427 34266899782 13578660243 17323940968 11665749271 1547137351 19309416644 22506803563 25661968818 19084703113 ce_Asparagine 1440057518 2121905271 2570411759 5503902131 1807826200 2745512896 7115835019 3811526033 4882732172 2091609660 10718838416 3496432367 6003588056 713334826.2 4005734491 4191939627 4643025336 2242043993 11385126525 6022838488 3954183678 6830696525 4189993202 2836816319 3951145784 3796198331 12496988599 5556416315 4602889898 1727496401 3100737205 1976994329 9119797056 167555296 6047174350 2952660117 4037711281 2930197777 4349740043 3244510683 5087430085 167555296 1927263411 2335630844 1727408329 3415578167 167555296 5455538625 5761284317 4891582170 ce_Aspartate 4093030747 4227647231 3527649143 17496570080 5356833493 7939991069 9345790064 4717481935 10161393102 4526736156 13105135962 3532519927 18068838467 711077427.9 7728022294 14820717937 16528078260 2309517121 8734583909 10618366215 3375690929 12538892082 5408066895 5429573252 9418458402 5771897177 13246482531 8660062484 3398894184 5680311303 4076404520 2351429380 6596612099 3118082402 5330685682 4078091061 7587774084 8380001071 7598589190 4291228776 7605899428 426356795 4431021592 4262897629 4289787244 5236958526 3162695752 8262725014 7641627395 6019097259 ce_Allocystathionine 8952452451 7601087216 9356106187 13595182786 7656700083 23048277925 18587888508 13880370796 8862882961 5817520587 27444953795 4173936026 15845984041 4594193005 11757965280 11945448001 21649041161 9213962151 47730503754 21332682816 12399665565 27711246018 8749325815 15920849168 12267971884 6119887375 30771741502 19301045238 12399644604 5297178532 13109943024 9191743000 35348371767 13200393720 15323295903 13164189146 10546273560 8075862787 15289550458 6903155432 18259506576 2385000317 2397211133 2554445376 2529434691 2199309894 1872571117 13657809701 14978568475 15779314145 ce_Succinic_acid 1.38E+11 1.26E+11 3.35E+11 3.76E+11 1.91E+11 5.53E+11 2.24E+11 90140647325 3.48E+11 3.30E+11 3.83E+11 94839804736 5.49E+11 32103030771 5.29E+11 3.33E+11 1.13E+12 1.26E+11 3.43E+11 2.81E+11 2.35E+11 7.19E+11 2.22E+11 1.06E+11 2.20E+11 1.38E+11 4.36E+11 3.52E+11 89547584967 1.43E+11 77801222835 1.09E+11 5.56E+11 2.11E+11 1.07E+11 88344009720 2.16E+11 3.02E+11 2.86E+11 28598626234 2.21E+11 2.37E+11 2.58E+11 2.80E+11 2.67E+11 2.10E+11 2.15E+11 3.47E+11 3.48E+11 2.43E+11 ce_Glutamic_acid 40120036201 41862449031 37022123381 70175765313 31900555370 49954080732 74510933562 31805477238 68247669966 92518164258 1.22E+11 17216335839 2.19E+11 7567554655 45438344730 64942108827 1.10E+11 18994463996 1.08E+11 89492422203 26322556517 1.31E+11 56169234076 36405650843 64885496921 41181878651 1.08E+11 69185933265 28033647264 23210194842 29709401159 18948249991 1.19E+11 13569602767 39358343984 29670204120 57652363752 61313983100 61080025830 25548216917 70998208499 91877922950 70983443773 81122500514 78629152161 76116702356 60070269842 75154820132 65553935626 52035345307 ce_2_Aminoadipic_acid 63250190475 5218885216 10564979488 14354728967 6335579057 11167403181 14494775369 7115819660 7139145462 17203899911 29638155070 6253105434 25358479507 1423058786 9656256982 11891829924 12003685254 5041808639 35924697708 17251203144 6775843437 19870365403 8219016669 8184960699 10523927807 10177783428 31242453864 13717285311 17983607699 5291663177 6638041476 5257277506 38339937273 6964880263 8036700552 5871700333 7897639607 6423303258 11730972048 4863234656 13226207546 14482493509 11862695681 13111374806 12708238459 11182451697 9000092413 11865434344 11520475964 11981807438 ce_N_acetyl_putrescine 27442200388 29544404246 38366865426 57383901883 25273762420 55614602464 79117484226 32014845704 45654083812 1.63E+11 1.63E+11 28081354678 4.01E+11 6075299245 59431855721 54759680090 1.07E+11 23392326045 1.43E+11 94299775986 46007352596 1.88E+11 67080364148 39260822026 71068882531 52754645147 1.27E+11 94915187564 44780623776 19822536900 32192724140 22143126318 1.92E+11 43986484527 44909682486 31095105888 57581179102 41381770593 71257272577 34296339041 78400474285 92368147982 80207973912 90356736756 86290854991 77108145713 67871100456 77442983286 87104855941 63472588050 ce_Acetic_acid 50204625715 36427380022 62179457440 1.16E+11 55573108365 78246318614 98324122451 26231820613 55119006529 67423270671 62746846030 21647273674 99463238893 10505683591 63694837049 1.07E+11 2.37E+11 26692528960 1.03E+11 1.15E+11 61569661787 1.34E+11 28760543645 28233003153 40806357536 36191646112 80932758729 40191209184 28604822363 50122839611 25831803157 24696020309 1.11E+11 27544405588 28011353064 30618924616 44042647115 59351948552 44541811409 22821840036 82470974977 1.80E+11 1.61E+11 1.84E+11 1.66E+11 1.33E+11 1.30E+11 73043826870 76814503897 47186086473 ce_Putrescine 21066557114 25171684881 19010495337 29023111879 15895644268 26085444662 28648982788 19207366248 27032837396 9741262819 47291066617 21087998827 37947575582 3181457498 33490126942 30879520934 83236701187 12474789583 64020280648 31248138959 18079075700 47887552160 26562183757 17850066587 18062052529 16280743043 20361581788 32971423551 12504649504 9735693518 14575582399 10148176141 50145897462 31147517668 27624535046 20313834867 24023590056 26281106254 37368655418 18058685135 28007517714 17018253788 12481152451 13125814712 9710371272 2122865248 10041853886 24533497785 29544828462 26082829166 ce_N_acetyl_putrescine_1 8139140882 10420415205 11647975455 20690002710 11368943339 12974998823 11524748321 9494245877 8703480629 10289316758 16516491808 8791237690 22526042152 2602568948 13378041027 16850085762 21471355669 5658669914 20928429203 15620828278 6088155234 21628080529 10182196979 11096772617 14608135462 7266120941 12659869788 12002588167 8806022709 7499808773 8000492485 6324033003 25833434704 8671950401 8833514733 7877804875 9640069500 9090488601 10672764870 7690486796 11541555516 20943505830 18157671260 18274213901 18341536854 13857591373 10723535179 9338516773 10369774970 10392399894 ce_Alanine 1.41E+11 3.93E+11 4.02E+11 3.68E+11 2.33E+11 2.15E+11 4.53E+11 1.61E+11 3.08E+11 83641041864 4.60E+11 2.35E+11 4.48E+11 57549150313 5.29E+11 3.22E+11 1.01E+12 1.35E+11 7.80E+11 5.59E+11 4.25E+11 7.77E+11 4.88E+11 1.85E+11 2.74E+11 2.12E+11 5.06E+11 2.60E+11 3.32E+11 1.12E+11 1.48E+11 1.17E+11 9.85E+11 3.65E+11 2.48E+11 1.60E+11 2.65E+11 2.73E+11 2.28E+11 48966804223 4.73E+11 7.34E+11 5.13E+11 6.34E+11 5.48E+11 4.96E+11 4.30E+11 3.22E+11 4.33E+11 3.40E+11 ce_Lactic_acid 49532537639 70402464073 2.90E+11 82987194896 53889959600 64062837130 1.34E+11 38975257948 69259414716 90957593430 1.21E+11 49978832418 1.29E+11 33907652836 2.69E+11 66785106766 1.66E+11 54734645507 1.00E+11 1.57E+11 2.72E+11 1.46E+11 65950391045 44844875688 52401676245 57084328199 1.06E+11 73022498692 69799865980 42862355614 34770878351 53041652379 4.60E+11 2.12E+11 37677276180 35656833789 42866174890 63124313934 74817831214 29835415007 1.27E+11 2.12E+11 1.83E+11 1.89E+11 1.81E+11 1.78E+11 1.46E+11 1.12E+11 1.15E+11 1.07E+11 ce_Propionic_acid 3727988336 2913219201 6959735046 13494408222 3484634039 4334602598 11837832330 3203218716 5376056204 12846476978 6024162085 2797148265 9150609779 1704627275 7205816535 13627439119 27029934390 2041836580 9749972593 9426417328 7467105613 8889315583 2859814633 2950516053 4006695263 4305480175 7367429261 3498458580 4464584007 4875929703 2525652788 1932986059 14070953539 3363633565 385620133.4 2485184543 3726207546 4826511920 3322692796 1569859646 6836333207 41268284746 36697943706 41354886206 36975240598 32332450515 29028108264 15995342537 8528841214 5040733599 ce_Isoleucine 4900138924 5878349166 11393705271 16181677356 5557402305 9387983716 15038171366 5519955585 8177183390 7343544015 15384770244 6582290219 16981337547 4104536619 10435592274 16377606949 16591661393 3821571314 22826140505 15575675732 8262484775 18241642887 9468740645 6896576136 10550141315 11989875985 23010734865 11127847566 19879992675 4037896341 4938836774 3878326542 27047976570 6837352158 6730952920 5051245660 8495128442 7954025919 9858028233 3376131233 12746537830 70658526944 24791273131 36747308434 25177434011 31230182047 22255375304 16071390579 11597508076 11296565355 ce_Valine 8820607017 10910993321 19598638008 27162805651 11051562254 16398832669 25401231742 9290480784 14445822971 10460854437 24964282302 11437657978 29537087981 5192986550 18842468769 26048141918 28839313730 7373149858 35857645384 28213637014 13613304438 30709081013 16609654633 12401222544 18328527388 18725008869 35575455394 18076724813 37461692363 7530391956 8647883479 7503068821 45740798637 11698610476 11033667062 8891323582 14808640013 14170868065 15865181145 6561392963 23229580439 1.17E+11 44730601515 63433005707 45773639290 54056385772 39035278504 22200017210 19107113262 19073859391 ce_Leucine 13792673269 14072751742 19550709671 29522785028 15811037669 21534983392 26125922993 3361768795 16061721164 11396422396 27572284054 13297314063 32512327078 6657148924 20641414592 28875319262 30921835394 9774466919 40380605330 29315760904 14165552369 30990442660 16321661308 18009685660 23443492875 21845852749 39087227348 21651458913 35883041375 3361768795 3361768795 3361768795 47188051527 13362449929 3361768795 12388807311 17325960064 16718389310 18853898566 3361768795 22828000842 1.09E+11 44368239908 59931974585 44581149078 52024658570 37577051749 23679104333 19979345471 21520592274 ce_Isoleucine_1 24541231654 25639991286 33554805180 49165870672 33003839608 40491033931 43187681683 30889105040 27822446840 14254298389 40760780517 23967044027 39878458715 7874512957 33622843039 39977444106 32332056508 20892919501 54445823252 45683823157 22606579470 42633164867 22075896740 34515185182 43016321675 22625172747 58233521742 39616309080 72012573265 26879505165 28425319007 22983901903 67865988987 18516081898 19058615059 25970809735 28451012505 28437539601 31825906032 24898491223 38763392039 1.02E+11 50594738626 59845363268 46066375355 55972194546 46032320533 37878890145 31690426622 37072201869 ec_Pantothenate 19882430518 24619141538 24020722273 3458661565 28625279063 32923098943 35402975299 3458661565 23951510363 15532474139 39563706258 20654806082 37235766187 3463731785 29928229213 35193035141 35955582990 3458661565 47986543605 39532210640 19712405813 32247316271 20525511510 33330655688 35587242314 26369319851 43670019159 30096068888 3458661565 3458661565 25294463826 3458661565 44737391613 16666729177 17772969944 23521559878 24290846210 23707493954 25328141475 3458661565 28852496106 56985965437 51440767256 41441952764 39134225518 48171867883 34900180564 31444921154 25463956290 28842098709 ec_Isovaleric_acid 34571454.37 6767713.91 6767713.91 138851288.2 144778328.9 121813137.6 36587479.51 24767047.21 40527895.91 6767713.91 6767713.91 6767713.91 132254391.6 129767213.7 121233643.8 189285022.7 208239913.7 186221068.1 28872959.04 27964320.86 27653992.39 14393050.52 14711427.58 14653436.16 43949367.34 27442548.44 7105854.373 41731113.86 41592778.4 42506753.49 101683469.7 111593158.4 114648889.5 106858207.1 129414243.2 60826224.56 84736936.67 87124368.66 121037306.3 62983274.9 61161174.37 65523104 58067598.13 62263318.35 58210425.52 60316356.14 57497268.98 59503438.92 37572712.75 37686333.55 38850719.33 24760934.93 24601507.77 26458245.96 40701336.02 31947003.31 27256127.88 74037077.4 47996534.68 48379464.5 46711212.11 45976214.18 60640529.32 ec_Leucine 251251380.6 243420175.6 237346005.7 242123816.5 250110428.9 221368930.5 33993446.96 23652992.6 39097064.38 90697122.77 82041041.64 52825785.98 40966858.86 39195409.7 39103319.8 63826009.15 63518730.63 61838010.07 40145322.71 41127454.84 42031442.24 5215290.708 5117531.505 6043661.236 76613959.76 47843664.39 65263906.25 54121707.66 52679877 59220097.19 50285184.68 47700546.53 51375302.97 116971687.1 130852458.7 66351086.97 48865783.19 48517656.69 69918816.01 26500933.68 25371390.41 28530862.68 23428964.39 23826549.17 23382798.84 25847239.86 25523352.15 23918462.01 26887853.12 26893619.19 28414482.73 24853178.1 24073755.39 26821829.45 65482594.19 48205666.64 42576074.95 130049878.1 83943494.54 85383588.38 77374470.03 77349231.9 103511984.4 ec_Valine 102691907.8 111494193 109189320.8 131720831.3 137994657.2 118868903.6 16365400.46 11770117.31 21119777.43 50383053.05 48173577.29 31675939.11 28328818.47 26985980.79 26390341.42 101882075.3 114135470.7 100759335.5 21901268 21763357.41 22487807.62 10652884.96 10652884.96 10652884.96 48723170.91 31297380.64 26688768.11 38895161.02 37873999.78 42644364.01 85127459.57 86134798.53 90734433.94 54660513.43 62203445.21 30942502.21 33011282.24 33157661.98 48887001.7 21984998.36 20604078.76 23783131.52 20782266.9 20880890.03 20190017.47 22794178.11 22290717.49 20648709.56 23459943.12 23210770.12 24666098.41 19414169.47 18549181.44 21097452.61 41159300.41 31697633.74 26997960.97 76142630.92 49620381.86 49448496.56 44812108.95 43758488.12 59781946.05 ec_Isoleucine 87735597.27 85292179.02 83304260.31 89521886 91103549.91 79329314.75 15378772.71 11082156.48 20654754.86 39740782.58 37327527.53 24323097.89 21851615.61 21967471.4 20770627.65 38521446.25 40638976.73 37953652.45 18212856.55 18289329.23 18207395.07 8850071.923 8292768.159 11783217.19 41766115.02 25514514.05 22885638.78 27597133.37 27470137.77 29946870.07 25485548.12 23334563.39 25830059.71 41953664.37 47852597.91 23824120.23 18817842.5 19311822.07 28198054.3 12413974.9 11577232.35 14459858.11 13970855.84 14285004.77 13786800.78 15865388.24 15771705.88 13183768.35 16224745.38 15441220.56 16808456.63 13319536.95 12669079.95 14712291.49 27243878.83 23307663.36 18831446.19 51091212.27 33109541.67 32235018.31 28877467.6 28130607.38 37151561.44 ec_3_Hydroxybutyrate 49967474.38 14263821.98 14263821.98 70288264.33 72738854.45 77451796.34 94777448.61 63999251.21 89611663.45 44533731.74 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 17030668.88 132749685.2 130789210.4 146113685.6 14263821.98 14263821.98 14263821.98 75592460.4 79138967.02 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 14263821.98 79932732.52 53120366.92 58478897.34 14263821.98 14263821.98 14263821.98 ec_Lactic_acid 12545553.72 27405883.48 29798805.73 29330966.76 30992841.43 31115906.42 80650077.34 53623179.45 77931637.65 38192698.87 35581928.17 22991770.87 18630112.95 16557017.53 16558431.71 40693300.54 37293073.14 36576260.75 37788220.83 36767290.89 37586776.95 15059595.49 16342578.52 14100589.9 35617745.71 22946415.13 4078899.448 27400923.68 25583428.24 29439380.17 28312597 28591303.33 28549733.29 28410646.69 28635554.14 16560468.07 18172890.88 16892347.46 25204791.5 20899784.46 20904058.28 20455095.52 15943261.25 15862239 15599692.61 17483051.42 17133474.36 19235125.4 19604899.91 20307800.24 20107467.29 20224434.57 20856199.49 21285589.01 28344825.74 15798819.21 16203923.53 26906407.5 17420738.74 19343185.67 19872593.51 22843500.03 26751107.23 ec_Cadaverine 51351914.59 70748446.06 74955389.09 98031450.38 103764986.4 94922091.03 94752556.91 64825592.58 95922657.51 174646899.4 146580295.8 95271413.23 94509060.46 81397824.9 79789240.02 118314390.4 128474732.5 111964808 96861673.78 97914314.77 104732328.3 49356058.12 52550568.45 48874280.67 153953078.9 95494035.98 13313551.03 91065316.25 86853201.47 101827113.1 140371940.4 144755564.4 150089768.7 105109352.3 111095798.4 59546855.32 70388756.56 68342105.72 101802182.1 72930034.96 69865047.67 74749331.69 66498770.39 67710283.08 66206622.37 71040586.45 68941564.63 72270830.18 66784946.39 69180430.34 70000226.29 68475952.03 68568635.27 74336234.97 96098742.43 62422044.15 58300623.96 108957454.9 71789083.05 74764263.56 61904466.69 64035997.65 82731327.78 ec_Acetic_acid 166897854.4 113914150.2 108600169.2 127224880.9 134755495 122503562.2 92866706.47 62251566.12 88971563.11 205964563.3 170101246.6 108808727 91982265.09 77417082.96 73092726.29 77743071.63 83796849.52 74810186.46 100519122.2 97825239.87 97888482.3 41426703.13 45313791.14 43152556.4 95609661.11 57148894.38 44762843.23 99961303.11 96176929.29 110023687.1 167993710.4 179970978 181960662.7 159915946.2 185508063.3 86871584.32 94939531.41 92045062.7 132933667.5 88848355.18 85912157.88 94043406.61 79402113.42 83221455.49 78703692.42 74966920.89 71087332.2 74654017.89 63042995.91 64900456.23 65422568.35 65231102.35 67397482.59 72873919.7 96678732.14 64028388.16 58960045.25 124426391.7 81088915.98 87149755.16 80571388.43 83710166.02 106417634.1 ec_Glutamic_acid 28665793.6 34866295.72 37256478.45 59506920.26 64701347.98 64310097.27 45206632.01 30128850.76 43274438.04 103781043.7 90197207.82 56913940.1 32441969.14 28921580.49 27729013.13 33747161.78 34155201.48 30817954.6 55473672.55 56190026.13 58299193.65 15349340.79 15564137.03 14459405.12 103677014.4 66490276.19 7440951.774 37043013.64 36158639.49 37645703.12 40210602.87 38164701.65 40318945 58192391.69 58924946.18 35252315.21 33809108.26 33194075.76 48658384.57 36937087.14 36840994.94 37651953.7 31624677.18 31537306.46 31029377.2 32411935.79 31961650.93 31981238.87 30438809.94 30619945.51 31155560.73 32193529.05 31592776.35 32833870.77 40680217.9 27551324.2 25553252.62 57795501.14 37348061.05 36809235.44 28992597.74 30387870.48 38685084.83 ec_Methionine 885961.1795 885961.1795 885961.1795 13656590.94 14269373.28 12523885.02 6560957.451 4082477.255 5901108.195 11252132.24 8951467.676 5414205.349 5713561.163 5463115.384 5314238.037 11190471.87 12033958.81 10286285.43 3790370.79 3557260.804 3989832.527 885961.1795 885961.1795 885961.1795 23248977.09 14068338.33 885961.1795 11209736.93 10999556.9 12073697.52 23561639.18 25130269.92 25025893.75 8531945.687 9329724.051 4795294.774 6630185.153 6416998.613 9229800.454 5113478.416 5033890.625 5106435.589 4583615.244 4785580.825 4538213.169 5986842.746 5782697.055 5687847.573 6224022.736 6321795.394 6366429.718 6606730.865 6558201.732 7023210.407 10753427.53 7614702.193 6794337.295 16370645.28 10596902.35 10711223.93 7825662.828 7852968.395 10825176.94 ec_Aspartate 13910747.99 11807666.72 11614747.02 6946339.338 7506869.489 6904807.502 4772588.48 2929998.233 3972725.298 8649126.152 7565911.765 4557198.46 6940986.429 6918081.316 6302189.956 8146221.174 8941145.577 8058351.64 3283905.554 3112478.203 3344389.2 1822304.22 2082762.76 2007984.161 25418473.38 15614255.1 3588127.669 8656320.365 8299708.346 9722145.977 9308974.936 10421164.45 10101706.66 8046395.63 8883050.925 4413351.139 4676733.42 4561900.402 6337923.192 4238940.606 4208277.151 4249585.377 4101915.875 4338374.762 4075191.085 6101445.204 5877168.309 5895570.116 5683643.991 5741078.445 5769245.098 5002535.693 5115196.224 5579597.76 9414027.941 6761570.302 6151773.875 13258897 8765766.719 9000031.806 5375232.086 5648971.601 7485600.816 ec_Betaine 685650647.1 480298061.1 441848567 759603134.5 744376684.4 595660468 408488282.2 286457451.4 409084269.5 1637071358 1260563808 783246086.1 2123638577 2044726933 1858554898 832190020.9 898464289.1 804946957 969964277.2 921998586.9 931649091.8 155753676 179450799.1 167985524 1906152212 1113952203 178566776 826045022 782845318.4 888962851.2 870023036.2 1025215031 1052079600 1632346186 2080732080 865589194.2 966182118.8 991760430.2 1396991539 960285539.3 946094451.5 1011239410 888248115.9 989014950.4 899219645.6 953219420.7 906101149.4 969201669.2 626040591.1 638126331.9 642827491.7 589695047.2 605017474.8 676068715.3 720363922 492064797.9 446939962 966872474.9 639361025.1 698561290.7 442282156.9 457679869.6 576714398.5 ec_Ribose_2 12713522.45 11988360.02 11472764.14 12430420.43 13318513.3 10450022.35 5860880.773 3985414.872 7140171.361 15940049.18 13593443.73 8075273.322 5320605.075 5654778.622 5104245.032 5989565.724 7130275.142 5939375.875 8044838.197 7789059.271 8771025.458 2628359.291 2539567.443 3017636.519 13088554.05 7974941.461 3132458.213 6224631.333 6442835.269 7192452.8 13906628.83 15508714.18 15817915.63 11203251.71 12479912.56 6565763.681 5746774.699 5848641.758 8243625.17 5958802.036 6170010.357 6270513.818 5826894.427 5919917.398 5750945.753 5929930.525 5789539.384 5358719.572 5174343.339 5073120.116 5212034.735 5174411.428 5322296.748 5608337.958 7758979.058 5610091.246 5193468.068 11060234.79 7110938.657 6729845.126 6066721.981 6845044.109 7720377.13 ec_Uracil 16720580.83 9673439.64 10082076.03 9026034.196 10751975.61 7882627.843 5778947.606 4046307.282 6559779.776 19364936.21 13163578.26 7960819.004 8729243.96 7645683.159 7499546.51 2140550.381 3559124.051 2189844.376 6312734.543 6130128.255 7197042.714 3675774.651 4054804 4013315.873 12398347.87 7106087.458 4541896.106 8603832.726 8355118.241 9537662.847 15640588.07 17796046.7 18571308.17 12571134.74 15602560.44 6724709.966 5632934.443 5619758.007 7937219.785 5157729.883 5114470.745 5618779.423 5084700.347 5359670.151 4996025.404 5170013.053 4746428.261 4904101.63 4421879.505 4447712.845 4399594.932 5161521.581 5442300.006 5978797.238 8741814.046 6004106.949 5356267.341 12254761.16 8063621.281 8578327.45 6980869.144 7287379.752 9172285.577 ec_Fumaric_acid 2520312.823 701445.0318 68715.7281 778584.5684 787259.88 685780.8531 153209.873 113824.5005 183565.7303 798190.0274 538419.1086 392424.3623 318937.1509 302761.1124 300878.4632 719654.1881 728630.1283 646115.2673 244855.7407 274395.7564 226056.7587 213531.5457 215537.3333 183367.4816 741008.229 462875.3731 709727.6699 234113.5511 234162.7166 155959.3874 477958.3305 468981.724 506270.0811 266942.6356 297897.8864 129293.7894 145951.3352 160330.6143 211942.6046 150209.5468 139356.9414 175031.6011 74432.01716 122108.2185 102312.4319 160253.7936 109175.3447 137318.9509 109393.3021 130042.2253 134160.7054 110552.0025 131158.8452 176394.5474 253658.4487 184452.6828 115157.2259 398640.9048 197983.5893 342566.4202 106385.2647 116505.8897 171338.5503 ec_Tyrosine 8443943.007 9293060.916 9144063.594 10777972.12 11193049.27 10161196.93 2616133.832 1793181.526 2878972.019 9342149.059 7928111.197 4961206.577 5563105.675 5343563.224 5090885.698 9331508.988 10288353.62 9219761.327 3589497.489 3603860.824 3803548.804 1214699.987 1235756.199 1197872.408 7990929.406 5040874.436 2023318.487 6519529.631 6279741.324 7045657.818 9844688.92 9769159.75 10420310.32 7774794.335 8795329.848 4366259.109 4741374.513 4776803.819 6790033.102 3789870.457 3650274.654 3903796.655 3297552.446 3418059.602 3299512.505 3497909.302 3374036.967 3424075.334 3341363.024 3446632.491 3505145.639 3137066.155 3078410.028 3379708.947 5453377.81 3914301.537 3553099.16 9264064.012 6008074.339 6056220.657 5112418.084 5029038.457 6902872.364 ec_Phenylalanine 24953212.6 18196244.93 17871884.93 18218321.71 18640759.71 16612838.28 1613256.561 1106132.774 1825133.309 8079121.811 6160906.592 3811819.779 7469071.116 6848770.359 6607890.174 12184291.86 13904465.79 11863704.53 2693981.571 2662143.317 2788111.767 664738.6765 450119.7569 450119.7569 5798940.054 3596853.256 6589071.383 6072292.559 5747967.634 6696030.932 8177123.247 8196870.295 8798226.665 14188767.02 16393728.94 8023647.536 8197592.118 8103344.12 11654998.4 5237624.572 5042353.943 5351503.133 4950804.341 5079726.106 4894032.464 4926698.755 4775247.465 5109677.832 4090614.283 4232330.177 4310752.139 2929347.523 2802534.365 3166763.414 7274131.708 4970648.675 4554258.435 14157796.26 9281569.824 9637166.204 8223034.994 8285782.173 11274551.41 ec_Nicotinic_acid 2960091.175 2552069.62 2605429.546 949968.1263 1034984.398 1033059.087 1387758.704 856448.3285 1237288.828 2711447.351 2155398.391 1335070.868 1311409.702 1295141.327 1221754.383 726677.1791 785604.6302 646972.3596 930592.4017 980956.9097 957919.4526 241757.9833 307724.7049 253784.4974 1367846.634 844307.1387 797677.3115 894446.8161 924025.1176 884498.1735 1464096.435 1598801.941 1586350.354 1991867.776 2045621.877 1070172.22 921184.3351 860660.0701 1276407.132 825890.6764 849836.8263 843289.4897 664490.386 666701.0907 629896.0553 578871.403 550340.6458 600167.1613 438197.9233 509756.5319 450456.5683 567624.0607 554719.9417 581862.3987 1130447.037 703179.6873 657862.4839 1477471.515 861867.7842 1066629.358 909695.5335 947570.5559 1147288.954 ec_Formate 1156908.22 1796850.178 2208551.927 1599589.946 1893684.73 1482061.753 3525136.601 2368751.945 3219692.434 18019711.98 9711082.37 5521144.074 14166464.59 9842802.078 10149817.39 2008102.805 1845902.813 1874625.167 2905324.259 3383787.773 3866927.31 260790.2211 234546.6601 258778.7242 979767.0574 598979.3295 291305.0457 662943.5369 565735.0688 680105.2583 1543467.982 824721.12 1870426.9 4346790.88 4557588.408 1963454.393 2773770.086 2425566.092 3752696.39 2268806.102 1882376.578 2311041.957 1686023.772 1541781.337 1441139.454 1556047.16 1122706.372 1390646.058 542245.9116 558297.8401 643582.3186 523394.9315 507117.5583 595323.7207 646250.7978 451481.3165 352078.9053 1268424.414 785599.2524 786610.2874 622063.3189 742881.0962 889771.7335 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name database match ce_AMP_sulfate HMDB00045 ce_Benzoate bmse000300 ce_Phenylalanine HMDB00159 ce_Tyrosine bmse000051 ce_UDP_GlcNAc HMDB00290 ce_Allantoin bmse000437 ce_Trehalose_1 HMDB00975 ce_Glucose HMDB03345 ce_Trehalose_2 HMDB00975 ce_Betaine bmse000069 ce_Cadaverine bmse000072 ce_Putrescine_1 bmse000109 ce_Asparagine HMDB00168 ce_Aspartate bmse000273 ce_Allocystathionine HMDB00455 ce_Succinic_acid bmse000183 ce_Glutamic_acid HMDB00148 ce_2_Aminoadipic_acid HMDB00510 ce_N_acetyl_putrescine HMDB02064 ce_Acetic_acid bmse000191 ce_Putrescine bmse000109 ce_N_acetyl_putrescine_1 HMDB02064 ce_Alanine bmse000282 ce_Lactic_acid bmse000269 ce_Propionic_acid HMDB0000237 ce_Isoleucine HMDB00172 ce_Valine HMDB00883 ce_Leucine bmse000920 ce_Isoleucine_1 HMDB00172 ec_Pantothenate HMDB0000210 ec_Isovaleric_acid HMDB00718 ec_Leucine bmse000920 ec_Valine HMDB00883 ec_Isoleucine HMDB00172 ec_3_Hydroxybutyrate bmse000161 ec_Lactic_acid bmse000269 ec_Cadaverine bmse000072 ec_Acetic_acid bmse000191 ec_Glutamic_acid HMDB00148 ec_Methionine HMDB00696 ec_Aspartate bmse000273 ec_Betaine bmse000069 ec_Ribose_2 HMDB00283 ec_Uracil bmse000187 ec_Fumaric_acid bmse000083 ec_Tyrosine HMDB00158 ec_Phenylalanine HMDB00159 ec_Nicotinic_acid bmse000104 ec_Formate bmse000203 METABOLITES_END #END