#METABOLOMICS WORKBENCH bm_garcia_20220222_073207 DATATRACK_ID:3101 STUDY_ID:ST002095 ANALYSIS_ID:AN003423 PROJECT_ID:PR001328 VERSION 1 CREATED_ON March 8, 2022, 6:14 am #PROJECT PR:PROJECT_TITLE Addressing batch effects in large-scale metabolomics with augmented experimental PR:PROJECT_TITLE design and meta-analysis PR:PROJECT_SUMMARY Untargeted NMR study conducted using a NEO 800 MHz Bruker NMR spectrometer PR:PROJECT_SUMMARY where polar extracts were collected on three groups of C. elegans: natural PR:PROJECT_SUMMARY isolates, central metabolism mutants, and UDP-glucuronosyltrasnferase mutants. PR:PROJECT_SUMMARY An augmented design, rank transformation of the raw data, strict QA/QC followed PR:PROJECT_SUMMARY by a meta-analysis was performed. PR:INSTITUTE University of Georgia - Complex Carbohydrate Research Center PR:LABORATORY Edison Lab PR:LAST_NAME Garcia PR:FIRST_NAME Brianna PR:ADDRESS 315 Riverbend Road PR:EMAIL brianna.garcia@uga.edu PR:PHONE 7065424401 PR:FUNDING_SOURCE U2CES030167 PR:CONTRIBUTORS Amanda O. Shaver, Goncalo J. Gouveia, Alison M. Morse, Zihao Liu, Carter K. PR:CONTRIBUTORS Asef, Ricardo M. Borges, Franklin E. Leach III, Erik C. Andersen, I. Jonathan PR:CONTRIBUTORS Amster, Facundo M. Fernández, Arthur S. Edison, and Lauren M. McIntyre #STUDY ST:STUDY_TITLE Addressing batch effects in large-scale metabolomics with augmented experimental ST:STUDY_TITLE design and meta-analysis (Part 1) ST:STUDY_SUMMARY Untargeted NMR study conducted using a NEO 800 MHz Bruker NMR spectrometer ST:STUDY_SUMMARY where polar extracts were collected on three groups of C. elegans: natural ST:STUDY_SUMMARY isolates, central metabolism mutants, and UDP-glucuronosyltrasnferase mutants. ST:STUDY_SUMMARY An augmented design, rank transformation of the raw data, strict QA/QC followed ST:STUDY_SUMMARY by a meta-analysis was performed. ST:INSTITUTE University of Georgia - Complex Carbohydrate Research Center ST:LABORATORY Edison Lab ST:LAST_NAME Garcia ST:FIRST_NAME Brianna ST:ADDRESS 315 Riverbend Road, Athens, GA, 30602, USA ST:EMAIL brianna.garcia@uga.edu ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 116 ST:STUDY_COMMENTS Three study groups of C. elegans strains were used: central metabolism mutants ST:STUDY_COMMENTS (CMM), UDP-glucuronosyltransferase (UGT) mutants, and natural isolates. ST:PHONE 7065424401 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Caenorhabditis elegans SU:TAXONOMY_ID 6239 #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 - aos100_ga_ms2_73 set:2 | batch:4 | genotype:KJ550 RAW_FILE_NAME=73; rack_position=C3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos101_ga_ms2_121 set:3 | batch:6 | genotype:UGT49 RAW_FILE_NAME=121; rack_position=C3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos102_ga_ms3_122 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=122; rack_position=C4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos105_co_ms2_123 set:3 | batch:6 | genotype:VC2524 RAW_FILE_NAME=123; rack_position=C5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos106_co_ms2_25 set:1 | batch:2 | genotype:N2 RAW_FILE_NAME=25; rack_position=C1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos107_ga_bku_80 set:2 | batch:4 | genotype:PD1074 RAW_FILE_NAME=80; rack_position=C10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos108_ga_ms2_27 set:1 | batch:2 | genotype:RB2011 RAW_FILE_NAME=27; rack_position=C3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos109_ga_ms2_81 set:2 | batch:4 | genotype:KJ550 RAW_FILE_NAME=81; rack_position=C11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos111_ga_ms2_82 set:2 | batch:4 | genotype:RB2550 RAW_FILE_NAME=82; rack_position=C12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos113_ga_ms1_124 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=124; rack_position=C6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos113_ga_ms1_28 set:1 | batch:2 | genotype:PD1074 RAW_FILE_NAME=28; rack_position=C4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos113_ga_ms1_84 set:2 | batch:4 | genotype:PD1074 RAW_FILE_NAME=84; rack_position=D2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos114_ga_ms2_125 set:3 | batch:6 | genotype:RB2055 RAW_FILE_NAME=125; rack_position=C7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos115_gt_ms1_29 set:1 | batch:2 | genotype:CB4856 RAW_FILE_NAME=29; rack_position=C5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos116_ga_ms2_83 set:2 | batch:4 | genotype:RB2347 RAW_FILE_NAME=83; rack_position=D1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos118_ga_ms2_126 set:3 | batch:6 | genotype:RB2055 RAW_FILE_NAME=126; rack_position=C8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos120_ga_ms2_127 set:3 | batch:6 | genotype:AUM2073 RAW_FILE_NAME=127; rack_position=C9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos122_ga_ms2_4 set:1 | batch:1 | genotype:RB2011 RAW_FILE_NAME=4; rack_position=A4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos125_ga_ms2_85 set:2 | batch:4 | genotype:VC1265 RAW_FILE_NAME=85; rack_position=D3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos127_ga_ms2_5 set:1 | batch:1 | genotype:CX11314 RAW_FILE_NAME=5; rack_position=A5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos127_ga_ms3_24 set:1 | batch:2 | genotype:CX11314 RAW_FILE_NAME=24; rack_position=B12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos129_ga_ms2_6 set:1 | batch:1 | genotype:PD1074 RAW_FILE_NAME=6; rack_position=A6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos133_ga_ms2_128 set:3 | batch:6 | genotype:UGT49 RAW_FILE_NAME=128; rack_position=C10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos134_ga_ms2_86 set:2 | batch:4 | genotype:KJ550 RAW_FILE_NAME=86; rack_position=D4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos135_ga_ms2_129 set:3 | batch:6 | genotype:AUM2073 RAW_FILE_NAME=129; rack_position=C11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos140_ga_ms3_87 set:2 | batch:4 | genotype:PD1074 RAW_FILE_NAME=87; rack_position=D5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos140_gt_ms3_130 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=130; rack_position=C12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos142_ga_ms2_7 set:1 | batch:1 | genotype:CB4856 RAW_FILE_NAME=7; rack_position=A7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos145_ga_ms2_8 set:1 | batch:1 | genotype:CB4856 RAW_FILE_NAME=8; rack_position=A8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos149_ga_ms2_9 set:1 | batch:1 | genotype:PD1074 RAW_FILE_NAME=9; rack_position=A9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos165_ga_ms2_30 set:1 | batch:2 | genotype:DL238 RAW_FILE_NAME=30; rack_position=C6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos166_ga_ms2_131 set:3 | batch:6 | genotype:UGT49 RAW_FILE_NAME=131; rack_position=D1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos167_ga_ms3_31 set:1 | batch:2 | genotype:PD1074 RAW_FILE_NAME=31; rack_position=C7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos167_ga_ms4_132 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=132; rack_position=D2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos169_ga_ms2_133 set:3 | batch:6 | genotype:AUM2073 RAW_FILE_NAME=133; rack_position=D3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos170_ga_ms2_32 set:1 | batch:2 | genotype:CB4856 RAW_FILE_NAME=32; rack_position=C8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos171_ga_ms2_88 set:2 | batch:4 | genotype:RB2347 RAW_FILE_NAME=88; rack_position=D6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos173_ga_ms2_33 set:1 | batch:2 | genotype:RB2011 RAW_FILE_NAME=33; rack_position=C9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos174_ga_ms2_34 set:1 | batch:2 | genotype:DL238 RAW_FILE_NAME=34; rack_position=C10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos175_ga_ms2_35 set:1 | batch:2 | genotype:CX11314 RAW_FILE_NAME=35; rack_position=C11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos180_ga_ms2_89 set:2 | batch:4 | genotype:PD1074 RAW_FILE_NAME=89; rack_position=D7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos181_ga_ms2_99 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=99; rack_position=A5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos184_ga_ms2_50 set:2 | batch:3 | genotype:VC1265 RAW_FILE_NAME=50; rack_position=A4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos185_ga_ms2_51 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=51; rack_position=A5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos188_ga_ms3_36 set:1 | batch:2 | genotype:PD1074 RAW_FILE_NAME=36; rack_position=C12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos192_ga_ms2_37 set:1 | batch:2 | genotype:DL238 RAW_FILE_NAME=37; rack_position=D1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos193_ga_ms2_136 set:3 | batch:6 | genotype:UGT60 RAW_FILE_NAME=136; rack_position=D6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos193_ga_ms3_100 set:3 | batch:5 | genotype:UGT60 RAW_FILE_NAME=100; rack_position=A6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos196_ga_ms2_101 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=101; rack_position=A7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos196_ga_ms3_135 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=135; rack_position=D5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos197_ga_ms1_134 set:3 | batch:6 | genotype:RB2055 RAW_FILE_NAME=134; rack_position=D4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos198_ga_ms2_137 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=137; rack_position=D7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos199_ga_ms2_38 set:1 | batch:2 | genotype:CX11314 RAW_FILE_NAME=38; rack_position=D2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos200_ga_ms2_39 set:1 | batch:2 | genotype:PD1074 RAW_FILE_NAME=39; rack_position=D3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos25_ga_ms2_10 set:1 | batch:1 | genotype:CX11314 RAW_FILE_NAME=10; rack_position=A10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos26_ga_ms2_102 set:3 | batch:5 | genotype:RB2055 RAW_FILE_NAME=102; rack_position=A8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos27_ga_ms3_11 set:1 | batch:1 | genotype:PD1074 RAW_FILE_NAME=11; rack_position=A11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos27_ga_ms4_52 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=52; rack_position=A6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos28_ga_ms2_53 set:2 | batch:3 | genotype:KJ550 RAW_FILE_NAME=53; rack_position=A7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos32_ga_ms2_12 set:1 | batch:1 | genotype:RB2011 RAW_FILE_NAME=12; rack_position=A12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos33_ga_ms2_105 set:3 | batch:5 | genotype:UGT60 RAW_FILE_NAME=105; rack_position=A11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos35_ga_ms2_54 set:2 | batch:3 | genotype:RB2550 RAW_FILE_NAME=54; rack_position=A8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos36_ga_ms2_55 set:2 | batch:3 | genotype:RB2347 RAW_FILE_NAME=55; rack_position=A9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos37_ga_ms2_56 set:2 | batch:3 | genotype:RB2347 RAW_FILE_NAME=56; rack_position=A10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos38_ga_ms2_57 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=57; rack_position=A11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos39_ga_ms2_103 set:3 | batch:5 | genotype:UGT49 RAW_FILE_NAME=103; rack_position=A9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos40_ga_ms2_58 set:2 | batch:3 | genotype:RB2550 RAW_FILE_NAME=58; rack_position=A12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos41_ga_ms2_104 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=104; rack_position=A10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos42_ga_ms2_59 set:2 | batch:3 | genotype:VC1265 RAW_FILE_NAME=59; rack_position=B1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos43_ga_bku_60 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=60; rack_position=B2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos43_ga_ms4_13 set:1 | batch:1 | genotype:PD1074 RAW_FILE_NAME=13; rack_position=B1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos44_ga_ms2_106 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=106; rack_position=A12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos45_ga_ms2_110 set:3 | batch:5 | genotype:RB2055 RAW_FILE_NAME=110; rack_position=B4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos46_ga_ms2_14 set:1 | batch:1 | genotype:DL238 RAW_FILE_NAME=14; rack_position=B2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos47_ga_ms2_107 set:3 | batch:5 | genotype:VC2524 RAW_FILE_NAME=107; rack_position=B1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos48_ga_ms2_15 set:1 | batch:1 | genotype:N2 RAW_FILE_NAME=15; rack_position=B3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos49_ga_ms2_108 set:3 | batch:5 | genotype:UGT49 RAW_FILE_NAME=108; rack_position=B2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos50_ga_ms2_16 set:1 | batch:1 | genotype:DL238 RAW_FILE_NAME=16; rack_position=B4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos51_ga_ms2_109 set:3 | batch:5 | genotype:AUM2073 RAW_FILE_NAME=109; rack_position=B3; parameters=proton SUBJECT_SAMPLE_FACTORS - aos53_ga_ms2_40 set:1 | batch:2 | genotype:PD1074 RAW_FILE_NAME=40; rack_position=D4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos56_ga_ms2_41 set:1 | batch:2 | genotype:N2 RAW_FILE_NAME=41; rack_position=D5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos58_ga_ms2_18 set:1 | batch:1 | genotype:N2 RAW_FILE_NAME=18; rack_position=B6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos65_ga_ms2_19 set:1 | batch:1 | genotype:DL238 RAW_FILE_NAME=19; rack_position=B7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos66_ga_ms2_112 set:3 | batch:5 | genotype:UGT60 RAW_FILE_NAME=112; rack_position=B6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos67_ga_ms2_20 set:1 | batch:1 | genotype:N2 RAW_FILE_NAME=20; rack_position=B8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos69_ga_ms1_64 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=64; rack_position=B6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos69_ga_ms3_114 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=114; rack_position=B8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos70_ga_ms2_113 set:3 | batch:5 | genotype:VC2524 RAW_FILE_NAME=113; rack_position=B7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos71_ga_ms2_62 set:2 | batch:3 | genotype:RB2550 RAW_FILE_NAME=62; rack_position=B4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos73_ga_ms2_70 set:2 | batch:4 | genotype:VC1265 RAW_FILE_NAME=70; rack_position=B12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos74_ga_ms2_63 set:2 | batch:3 | genotype:RB2347 RAW_FILE_NAME=63; rack_position=B5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos75_ga_ms4_115 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=115; rack_position=B9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos76_ga_ms2_21 set:1 | batch:1 | genotype:CX11314 RAW_FILE_NAME=21; rack_position=B9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos78_ga_ms4_22 set:1 | batch:1 | genotype:PD1074 RAW_FILE_NAME=22; rack_position=B10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos79_ga_ms2_116 set:3 | batch:5 | genotype:AUM2073 RAW_FILE_NAME=116; rack_position=B10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos81_ga_ms2_71 set:2 | batch:4 | genotype:RB2550 RAW_FILE_NAME=71; rack_position=C1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos82_ga_ms2_75 set:2 | batch:4 | genotype:RB2347 RAW_FILE_NAME=75; rack_position=C5; parameters=proton SUBJECT_SAMPLE_FACTORS - aos83_ga_ms2_117 set:3 | batch:5 | genotype:RB2055 RAW_FILE_NAME=117; rack_position=B11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos84_ga_ms2_76 set:2 | batch:4 | genotype:VC1265 RAW_FILE_NAME=76; rack_position=C6; parameters=proton SUBJECT_SAMPLE_FACTORS - aos85_ga_ms2_140 set:3 | batch:6 | genotype:VC2524 RAW_FILE_NAME=140; rack_position=D10; parameters=proton SUBJECT_SAMPLE_FACTORS - aos85_ga_ms3_98 set:3 | batch:5 | genotype:VC2524 RAW_FILE_NAME=98; rack_position=A4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos86_ga_ms2_65 set:2 | batch:3 | genotype:KJ550 RAW_FILE_NAME=65; rack_position=B7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos87_co_ms3_72 set:2 | batch:4 | genotype:PD1074 RAW_FILE_NAME=72; rack_position=C2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos87_ga_ms3_118 set:3 | batch:5 | genotype:PD1074 RAW_FILE_NAME=118; rack_position=B12; parameters=proton SUBJECT_SAMPLE_FACTORS - aos88_ga_ms2_138 set:3 | batch:6 | genotype:UGT49 RAW_FILE_NAME=138; rack_position=D8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos90_ga_ms3_66 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=66; rack_position=B8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos91_ga_ms2_119 set:3 | batch:5 | genotype:AUM2073 RAW_FILE_NAME=119; rack_position=C1; parameters=proton SUBJECT_SAMPLE_FACTORS - aos92_ga_ms2_77 set:2 | batch:4 | genotype:PD1074 RAW_FILE_NAME=77; rack_position=C7; parameters=proton SUBJECT_SAMPLE_FACTORS - aos93_ga_ms2_78 set:2 | batch:4 | genotype:VC1265 RAW_FILE_NAME=78; rack_position=C8; parameters=proton SUBJECT_SAMPLE_FACTORS - aos94_ga_ms2_139 set:3 | batch:6 | genotype:VC2524 RAW_FILE_NAME=139; rack_position=D9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos95_ga_ms2_79 set:2 | batch:4 | genotype:RB2347 RAW_FILE_NAME=79; rack_position=C9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos96_ga_ms2_74 set:2 | batch:4 | genotype:RB2550 RAW_FILE_NAME=74; rack_position=C4; parameters=proton SUBJECT_SAMPLE_FACTORS - aos98_ga_ms2_67 set:2 | batch:3 | genotype:VC1265 RAW_FILE_NAME=67; rack_position=B9; parameters=proton SUBJECT_SAMPLE_FACTORS - aos99_ga_ms2_141 set:3 | batch:6 | genotype:PD1074 RAW_FILE_NAME=141; rack_position=D11; parameters=proton SUBJECT_SAMPLE_FACTORS - aos99_ga_ms2_26 set:1 | batch:2 | genotype:PD1074 RAW_FILE_NAME=26; rack_position=C2; parameters=proton SUBJECT_SAMPLE_FACTORS - aos99_ga_ms2_68 set:2 | batch:3 | genotype:PD1074 RAW_FILE_NAME=68; rack_position=B10; parameters=proton SUBJECT_SAMPLE_FACTORS - pooled_mutant_142 set:3 | batch:6 | genotype:pooled_mutant RAW_FILE_NAME=142; rack_position=D12; parameters=proton SUBJECT_SAMPLE_FACTORS - pooled_mutant_90 set:2 | batch:4 | genotype:pooled_mutant RAW_FILE_NAME=90; rack_position=D8; parameters=proton SUBJECT_SAMPLE_FACTORS - pooled_natural_isolate_42 set:1 | batch:2 | genotype:pooled_natural_isolate RAW_FILE_NAME=42; rack_position=D6; parameters=proton SUBJECT_SAMPLE_FACTORS - pooled_pd1074_143 set:3 | batch:6 | genotype:pooled_pd1074 RAW_FILE_NAME=143; rack_position=E1; parameters=proton SUBJECT_SAMPLE_FACTORS - pooled_pd1074_43 set:1 | batch:2 | genotype:pooled_pd1074 RAW_FILE_NAME=43; rack_position=D7; parameters=proton SUBJECT_SAMPLE_FACTORS - pooled_pd1074_91 set:2 | batch:4 | genotype:pooled_pd1074 RAW_FILE_NAME=91; rack_position=D9; parameters=proton SUBJECT_SAMPLE_FACTORS - solera_144 set:3 | batch:6 | genotype:solera RAW_FILE_NAME=144; rack_position=E2; parameters=proton SUBJECT_SAMPLE_FACTORS - solera_3 set:1 | batch:1 | genotype:solera RAW_FILE_NAME=3; rack_position=A3; parameters=proton SUBJECT_SAMPLE_FACTORS - solera_44 set:1 | batch:2 | genotype:solera RAW_FILE_NAME=44; rack_position=D8; parameters=proton SUBJECT_SAMPLE_FACTORS - solera_49 set:2 | batch:3 | genotype:solera RAW_FILE_NAME=49; rack_position=A3; parameters=proton SUBJECT_SAMPLE_FACTORS - solera_92 set:2 | batch:4 | genotype:solera RAW_FILE_NAME=92; rack_position=D10; parameters=proton SUBJECT_SAMPLE_FACTORS - solera_97 set:3 | batch:5 | genotype:solera RAW_FILE_NAME=97; rack_position=A3; parameters=proton #COLLECTION CO:COLLECTION_SUMMARY Escherichia coli (E. coli) IBAT (iterative batch average method) reference CO:COLLECTION_SUMMARY material and food source used throughout this experiment. Briefly, for each CO:COLLECTION_SUMMARY biological sample, a large-scale culture plate (LSCP) was used to generate a CO:COLLECTION_SUMMARY large mixed-stage population of worms (four to seven LSCP replicates per test CO:COLLECTION_SUMMARY strain). For each LSCP, worms were collected, population size estimated, and CO:COLLECTION_SUMMARY subsequently divided into at least 12 identical aliquots of 200,000 worms in CO:COLLECTION_SUMMARY ddH2O and flash-frozen in liquid nitrogen and stored at -80°C. As a quality CO:COLLECTION_SUMMARY control sample, C. elegans IBAT reference material was generated and saved in CO:COLLECTION_SUMMARY 200,000 worm aliquots. CO:SAMPLE_TYPE Worms CO:VOLUMEORAMOUNT_COLLECTED 200,000 worms CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatments. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen lyophilized C. elegans aliquots were retrieved from -80°C. 200 μL of 1 SP:SAMPLEPREP_SUMMARY mm zirconia beads were added to each sample and homogenized at 420 rcf for 90 SP:SAMPLEPREP_SUMMARY seconds in a FastPrep-96 homogenizer and subsequently placed on dry ice for 90 SP:SAMPLEPREP_SUMMARY seconds to avoid overheating, this step was repeated twice for a total of three SP:SAMPLEPREP_SUMMARY rounds. Using the homogenized samples, 1 mL of 100% IPA chilled to -20°C was SP:SAMPLEPREP_SUMMARY added to the lyophilized/homogenized sample powder and Zirconia beads in two SP:SAMPLEPREP_SUMMARY increments of 500 μL. After each addition of 500 μL, samples were vortexed for SP:SAMPLEPREP_SUMMARY 30 seconds – 1 minute and left at RT for 15 - 20 minutes. After RT incubation, SP:SAMPLEPREP_SUMMARY samples were stored overnight (~12 hours) at -20°C. Samples were centrifuged SP:SAMPLEPREP_SUMMARY for 30 minutes at 4°C (20,800 rcf). The supernatant was transferred to a new SP:SAMPLEPREP_SUMMARY tube to use for analysis of non-polar molecules. 1 mL of pre-chilled 80:20 SP:SAMPLEPREP_SUMMARY MeOH:H2O (4°C) was added to the remaining worm pellet to analyze polar SP:SAMPLEPREP_SUMMARY molecules. The polar fraction shook at 4°C for 30 minutes. Samples were SP:SAMPLEPREP_SUMMARY centrifuged at 20,800 rcf for 30 minutes at 4°C. The supernatant was SP:SAMPLEPREP_SUMMARY transferred to a new tube to use for analysis of non-polar molecules. Both polar SP:SAMPLEPREP_SUMMARY and non-polar samples were placed in a Labconco Centrivap at RT and monitored SP:SAMPLEPREP_SUMMARY until completely dry. Once dry, polar and non-polar samples were reconstituted SP:SAMPLEPREP_SUMMARY in D2O (99%, Cambridge Isotope Laboratories, Inc.) in a buffered solution with SP:SAMPLEPREP_SUMMARY DSS (D6) and CDCl3 (99.96%, Cambridge Isotope Laboratories, Inc.) respectively. SP:SAMPLEPREP_SUMMARY Samples were vortexed until fully soluble, and 45 μL of each sample were SP:SAMPLEPREP_SUMMARY transferred into 1.7 mm NMR tubes (Bruker SampleJet) for acquisition. SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD Sequential extraction of (1) IPA for non-polar molecule followed by (2) 80/20 SP:EXTRACTION_METHOD MeOH/H2O for polar SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION CDCl3 for non-polar; D2O (99%, Cambridge Isotope Laboratories, Inc.) in a SP:SAMPLE_RESUSPENSION buffered solution with DSS (D6) for polar #ANALYSIS AN:DATA_FORMAT ft #NMR NM:INSTRUMENT_NAME Bruker Neo 800 MHz NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 800 NM:NMR_PROBE 1.7 mm TCI cryoprobe NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 1.7 mm NM:SHIMMING_METHOD Automatic (“Topshim”) NM:PULSE_SEQUENCE noesypr1d NM:WATER_SUPPRESSION 3758.64 @ 4.7 ppm NM:RECEIVER_GAIN 65.1 NM:TEMPERATURE 6 NM:NUMBER_OF_SCANS 128 NM:DUMMY_SCANS 2 NM:ACQUISITION_TIME 1.31 sec NM:SPECTRAL_WIDTH 15 NM:NUM_DATA_POINTS_ACQUIRED 32,768 NM:LINE_BROADENING 1.5 NM:APODIZATION exponential NM:BASELINE_CORRECTION_METHOD Polynomial Automatic fit NM:CHEMICAL_SHIFT_REF_STD 0.00 #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Meta-Analysis Effect Size NMR_METABOLITE_DATA_START Samples solera_3 aos122_ga_ms2_4 aos127_ga_ms2_5 aos129_ga_ms2_6 aos142_ga_ms2_7 aos145_ga_ms2_8 aos149_ga_ms2_9 aos25_ga_ms2_10 aos27_ga_ms3_11 aos32_ga_ms2_12 aos43_ga_ms4_13 aos46_ga_ms2_14 aos48_ga_ms2_15 aos50_ga_ms2_16 aos58_ga_ms2_18 aos65_ga_ms2_19 aos67_ga_ms2_20 aos76_ga_ms2_21 aos78_ga_ms4_22 aos127_ga_ms3_24 aos106_co_ms2_25 aos99_ga_ms2_26 aos108_ga_ms2_27 aos113_ga_ms1_28 aos115_gt_ms1_29 aos165_ga_ms2_30 aos167_ga_ms3_31 aos170_ga_ms2_32 aos173_ga_ms2_33 aos174_ga_ms2_34 aos175_ga_ms2_35 aos188_ga_ms3_36 aos192_ga_ms2_37 aos199_ga_ms2_38 aos200_ga_ms2_39 aos53_ga_ms2_40 aos56_ga_ms2_41 pooled_natural_isolate_42 pooled_pd1074_43 solera_44 solera_49 aos184_ga_ms2_50 aos185_ga_ms2_51 aos27_ga_ms4_52 aos28_ga_ms2_53 aos35_ga_ms2_54 aos36_ga_ms2_55 aos37_ga_ms2_56 aos38_ga_ms2_57 aos40_ga_ms2_58 aos42_ga_ms2_59 aos43_ga_bku_60 aos71_ga_ms2_62 aos74_ga_ms2_63 aos69_ga_ms1_64 aos86_ga_ms2_65 aos90_ga_ms3_66 aos98_ga_ms2_67 aos99_ga_ms2_68 aos73_ga_ms2_70 aos81_ga_ms2_71 aos87_co_ms3_72 aos100_ga_ms2_73 aos96_ga_ms2_74 aos82_ga_ms2_75 aos84_ga_ms2_76 aos92_ga_ms2_77 aos93_ga_ms2_78 aos95_ga_ms2_79 aos107_ga_bku_80 aos109_ga_ms2_81 aos111_ga_ms2_82 aos116_ga_ms2_83 aos113_ga_ms1_84 aos125_ga_ms2_85 aos134_ga_ms2_86 aos140_ga_ms3_87 aos171_ga_ms2_88 aos180_ga_ms2_89 pooled_mutant_90 pooled_pd1074_91 solera_92 solera_97 aos85_ga_ms3_98 aos181_ga_ms2_99 aos193_ga_ms3_100 aos196_ga_ms2_101 aos26_ga_ms2_102 aos39_ga_ms2_103 aos41_ga_ms2_104 aos33_ga_ms2_105 aos44_ga_ms2_106 aos47_ga_ms2_107 aos49_ga_ms2_108 aos51_ga_ms2_109 aos45_ga_ms2_110 aos66_ga_ms2_112 aos70_ga_ms2_113 aos69_ga_ms3_114 aos75_ga_ms4_115 aos79_ga_ms2_116 aos83_ga_ms2_117 aos87_ga_ms3_118 aos91_ga_ms2_119 aos101_ga_ms2_121 aos102_ga_ms3_122 aos105_co_ms2_123 aos113_ga_ms1_124 aos114_ga_ms2_125 aos118_ga_ms2_126 aos120_ga_ms2_127 aos133_ga_ms2_128 aos135_ga_ms2_129 aos140_gt_ms3_130 aos166_ga_ms2_131 aos167_ga_ms4_132 aos169_ga_ms2_133 aos197_ga_ms1_134 aos196_ga_ms3_135 aos193_ga_ms2_136 aos198_ga_ms2_137 aos88_ga_ms2_138 aos94_ga_ms2_139 aos85_ga_ms2_140 aos99_ga_ms2_141 pooled_mutant_142 pooled_pd1074_143 solera_144 Factors set:1 | batch:1 | genotype:solera set:1 | batch:1 | genotype:RB2011 set:1 | batch:1 | genotype:CX11314 set:1 | batch:1 | genotype:PD1074 set:1 | batch:1 | genotype:CB4856 set:1 | batch:1 | genotype:CB4856 set:1 | batch:1 | genotype:PD1074 set:1 | batch:1 | genotype:CX11314 set:1 | batch:1 | genotype:PD1074 set:1 | batch:1 | genotype:RB2011 set:1 | batch:1 | genotype:PD1074 set:1 | batch:1 | genotype:DL238 set:1 | batch:1 | genotype:N2 set:1 | batch:1 | genotype:DL238 set:1 | batch:1 | genotype:N2 set:1 | batch:1 | genotype:DL238 set:1 | batch:1 | genotype:N2 set:1 | batch:1 | genotype:CX11314 set:1 | batch:1 | genotype:PD1074 set:1 | batch:2 | genotype:CX11314 set:1 | batch:2 | genotype:N2 set:1 | batch:2 | genotype:PD1074 set:1 | batch:2 | genotype:RB2011 set:1 | batch:2 | genotype:PD1074 set:1 | batch:2 | genotype:CB4856 set:1 | batch:2 | genotype:DL238 set:1 | batch:2 | genotype:PD1074 set:1 | batch:2 | genotype:CB4856 set:1 | batch:2 | genotype:RB2011 set:1 | batch:2 | genotype:DL238 set:1 | batch:2 | genotype:CX11314 set:1 | batch:2 | genotype:PD1074 set:1 | batch:2 | genotype:DL238 set:1 | batch:2 | genotype:CX11314 set:1 | batch:2 | genotype:PD1074 set:1 | batch:2 | genotype:PD1074 set:1 | batch:2 | genotype:N2 set:1 | batch:2 | genotype:pooled_natural_isolate set:1 | batch:2 | genotype:pooled_pd1074 set:1 | batch:2 | genotype:solera set:2 | batch:3 | genotype:solera set:2 | batch:3 | genotype:VC1265 set:2 | batch:3 | genotype:PD1074 set:2 | batch:3 | genotype:PD1074 set:2 | batch:3 | genotype:KJ550 set:2 | batch:3 | genotype:RB2550 set:2 | batch:3 | genotype:RB2347 set:2 | batch:3 | genotype:RB2347 set:2 | batch:3 | genotype:PD1074 set:2 | batch:3 | genotype:RB2550 set:2 | batch:3 | genotype:VC1265 set:2 | batch:3 | genotype:PD1074 set:2 | batch:3 | genotype:RB2550 set:2 | batch:3 | genotype:RB2347 set:2 | batch:3 | genotype:PD1074 set:2 | batch:3 | genotype:KJ550 set:2 | batch:3 | genotype:PD1074 set:2 | batch:3 | genotype:VC1265 set:2 | batch:3 | genotype:PD1074 set:2 | batch:4 | genotype:VC1265 set:2 | batch:4 | genotype:RB2550 set:2 | batch:4 | genotype:PD1074 set:2 | batch:4 | genotype:KJ550 set:2 | batch:4 | genotype:RB2550 set:2 | batch:4 | genotype:RB2347 set:2 | batch:4 | genotype:VC1265 set:2 | batch:4 | genotype:PD1074 set:2 | batch:4 | genotype:VC1265 set:2 | batch:4 | genotype:RB2347 set:2 | batch:4 | genotype:PD1074 set:2 | batch:4 | genotype:KJ550 set:2 | batch:4 | genotype:RB2550 set:2 | batch:4 | genotype:RB2347 set:2 | batch:4 | genotype:PD1074 set:2 | batch:4 | genotype:VC1265 set:2 | batch:4 | genotype:KJ550 set:2 | batch:4 | genotype:PD1074 set:2 | batch:4 | genotype:RB2347 set:2 | batch:4 | genotype:PD1074 set:2 | batch:4 | genotype:pooled_mutant set:2 | batch:4 | genotype:pooled_pd1074 set:2 | batch:4 | genotype:solera set:3 | batch:5 | genotype:solera set:3 | batch:5 | genotype:VC2524 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:UGT60 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:RB2055 set:3 | batch:5 | genotype:UGT49 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:UGT60 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:VC2524 set:3 | batch:5 | genotype:UGT49 set:3 | batch:5 | genotype:AUM2073 set:3 | batch:5 | genotype:RB2055 set:3 | batch:5 | genotype:UGT60 set:3 | batch:5 | genotype:VC2524 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:AUM2073 set:3 | batch:5 | genotype:RB2055 set:3 | batch:5 | genotype:PD1074 set:3 | batch:5 | genotype:AUM2073 set:3 | batch:6 | genotype:UGT49 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:VC2524 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:RB2055 set:3 | batch:6 | genotype:RB2055 set:3 | batch:6 | genotype:AUM2073 set:3 | batch:6 | genotype:UGT49 set:3 | batch:6 | genotype:AUM2073 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:UGT49 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:AUM2073 set:3 | batch:6 | genotype:RB2055 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:UGT60 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:UGT49 set:3 | batch:6 | genotype:VC2524 set:3 | batch:6 | genotype:VC2524 set:3 | batch:6 | genotype:PD1074 set:3 | batch:6 | genotype:pooled_mutant set:3 | batch:6 | genotype:pooled_pd1074 set:3 | batch:6 | genotype:solera Alanine 0 -0.23015 -1.124614 0 -0.819388 -0.819388 0 -1.124614 0 -0.23015 0 -1.817541 -0.274674 -1.817541 -0.274674 -1.817541 -0.274674 -1.124614 0 -1.124614 -0.274674 0 -0.23015 0 -0.819388 -1.817541 0 -0.819388 -0.23015 -1.817541 -1.124614 0 -1.817541 -1.124614 0 0 -0.274674 0 0 0 0 -1.544587 0 0 -0.475168 -0.860419 -0.927182 -0.927182 0 -0.860419 -1.544587 0 -0.860419 -0.927182 0 -0.475168 0 -1.544587 0 -1.544587 -0.860419 0 -0.475168 -0.860419 -0.927182 -1.544587 0 -1.544587 -0.927182 0 -0.475168 -0.860419 -0.927182 0 -1.544587 -0.475168 0 -0.927182 0 0 0 0 0 -0.012513 0 -1.657681 0 -0.238366 0.025303 0 -1.657681 0 -0.012513 0.025303 0.005842 -0.238366 -1.657681 -0.012513 0 0 0.005842 -0.238366 0 0.005842 0.025303 0 -0.012513 0 -0.238366 -0.238366 0.005842 0.025303 0.005842 0 0.025303 0 0.005842 -0.238366 0 -1.657681 0 0.025303 -0.012513 -0.012513 0 0 0 0 Alpha-ketoglutaricacid 0 -0.528332 -0.249315 0 -0.510078 -0.510078 0 -0.249315 0 -0.528332 0 -0.298928 0.167327 -0.298928 0.167327 -0.298928 0.167327 -0.249315 0 -0.249315 0.167327 0 -0.528332 0 -0.510078 -0.298928 0 -0.510078 -0.528332 -0.298928 -0.249315 0 -0.298928 -0.249315 0 0 0.167327 0 0 0 0 0.750574 0 0 0.589539 0.601099 1.034203 1.034203 0 0.601099 0.750574 0 0.601099 1.034203 0 0.589539 0 0.750574 0 0.750574 0.601099 0 0.589539 0.601099 1.034203 0.750574 0 0.750574 1.034203 0 0.589539 0.601099 1.034203 0 0.750574 0.589539 0 1.034203 0 0 0 0 0 0.066873 0 -1.123184 0 0.104008 -0.019468 0 -1.123184 0 0.066873 -0.019468 -0.592905 0.104008 -1.123184 0.066873 0 0 -0.592905 0.104008 0 -0.592905 -0.019468 0 0.066873 0 0.104008 0.104008 -0.592905 -0.019468 -0.592905 0 -0.019468 0 -0.592905 0.104008 0 -1.123184 0 -0.019468 0.066873 0.066873 0 0 0 0 Aminoadipic Acid 0 -0.211993 0.034314 0 -0.018745 -0.018745 0 0.034314 0 -0.211993 0 0.117599 -0.003361 0.117599 -0.003361 0.117599 -0.003361 0.034314 0 0.034314 -0.003361 0 -0.211993 0 -0.018745 0.117599 0 -0.018745 -0.211993 0.117599 0.034314 0 0.117599 0.034314 0 0 -0.003361 0 0 0 0 0.472934 0 0 0.912031 0.603121 -1.183221 -1.183221 0 0.603121 0.472934 0 0.603121 -1.183221 0 0.912031 0 0.472934 0 0.472934 0.603121 0 0.912031 0.603121 -1.183221 0.472934 0 0.472934 -1.183221 0 0.912031 0.603121 -1.183221 0 0.472934 0.912031 0 -1.183221 0 0 0 0 0 0.162383 0 -1.68334 0 0.449783 -0.410916 0 -1.68334 0 0.162383 -0.410916 0.01922 0.449783 -1.68334 0.162383 0 0 0.01922 0.449783 0 0.01922 -0.410916 0 0.162383 0 0.449783 0.449783 0.01922 -0.410916 0.01922 0 -0.410916 0 0.01922 0.449783 0 -1.68334 0 -0.410916 0.162383 0.162383 0 0 0 0 Arginine 0 0.251938 -0.157927 0 -0.461421 -0.461421 0 -0.157927 0 0.251938 0 -0.691601 0.378902 -0.691601 0.378902 -0.691601 0.378902 -0.157927 0 -0.157927 0.378902 0 0.251938 0 -0.461421 -0.691601 0 -0.461421 0.251938 -0.691601 -0.157927 0 -0.691601 -0.157927 0 0 0.378902 0 0 0 0 -0.360823 0 0 -0.231279 -0.32124 -0.182838 -0.182838 0 -0.32124 -0.360823 0 -0.32124 -0.182838 0 -0.231279 0 -0.360823 0 -0.360823 -0.32124 0 -0.231279 -0.32124 -0.182838 -0.360823 0 -0.360823 -0.182838 0 -0.231279 -0.32124 -0.182838 0 -0.360823 -0.231279 0 -0.182838 0 0 0 0 0 -1.580416 0 -0.735602 0 -0.519002 -0.61448 0 -0.735602 0 -1.580416 -0.61448 -0.459422 -0.519002 -0.735602 -1.580416 0 0 -0.459422 -0.519002 0 -0.459422 -0.61448 0 -1.580416 0 -0.519002 -0.519002 -0.459422 -0.61448 -0.459422 0 -0.61448 0 -0.459422 -0.519002 0 -0.735602 0 -0.61448 -1.580416 -1.580416 0 0 0 0 Beta-Alanine 0 -0.570826 -0.279728 0 -1.167126 -1.167126 0 -0.279728 0 -0.570826 0 0.396056 -0.065886 0.396056 -0.065886 0.396056 -0.065886 -0.279728 0 -0.279728 -0.065886 0 -0.570826 0 -1.167126 0.396056 0 -1.167126 -0.570826 0.396056 -0.279728 0 0.396056 -0.279728 0 0 -0.065886 0 0 0 0 -1.075913 0 0 0.412792 0.363843 -1.02047 -1.02047 0 0.363843 -1.075913 0 0.363843 -1.02047 0 0.412792 0 -1.075913 0 -1.075913 0.363843 0 0.412792 0.363843 -1.02047 -1.075913 0 -1.075913 -1.02047 0 0.412792 0.363843 -1.02047 0 -1.075913 0.412792 0 -1.02047 0 0 0 0 0 0.416767 0 -0.589659 0 0.324775 -0.231497 0 -0.589659 0 0.416767 -0.231497 -0.371894 0.324775 -0.589659 0.416767 0 0 -0.371894 0.324775 0 -0.371894 -0.231497 0 0.416767 0 0.324775 0.324775 -0.371894 -0.231497 -0.371894 0 -0.231497 0 -0.371894 0.324775 0 -0.589659 0 -0.231497 0.416767 0.416767 0 0 0 0 Betaine 0 0.061722 0.949833 0 0.321814 0.321814 0 0.949833 0 0.061722 0 0.790819 -0.608655 0.790819 -0.608655 0.790819 -0.608655 0.949833 0 0.949833 -0.608655 0 0.061722 0 0.321814 0.790819 0 0.321814 0.061722 0.790819 0.949833 0 0.790819 0.949833 0 0 -0.608655 0 0 0 0 1.477162 0 0 0.633106 0.04351 -0.059613 -0.059613 0 0.04351 1.477162 0 0.04351 -0.059613 0 0.633106 0 1.477162 0 1.477162 0.04351 0 0.633106 0.04351 -0.059613 1.477162 0 1.477162 -0.059613 0 0.633106 0.04351 -0.059613 0 1.477162 0.633106 0 -0.059613 0 0 0 0 0 0.036838 0 0.502253 0 0.309327 -0.18891 0 0.502253 0 0.036838 -0.18891 0.269425 0.309327 0.502253 0.036838 0 0 0.269425 0.309327 0 0.269425 -0.18891 0 0.036838 0 0.309327 0.309327 0.269425 -0.18891 0.269425 0 -0.18891 0 0.269425 0.309327 0 0.502253 0 -0.18891 0.036838 0.036838 0 0 0 0 Citrate 0 -0.286804 0.393442 0 -0.215436 -0.215436 0 0.393442 0 -0.286804 0 -0.48134 -0.159013 -0.48134 -0.159013 -0.48134 -0.159013 0.393442 0 0.393442 -0.159013 0 -0.286804 0 -0.215436 -0.48134 0 -0.215436 -0.286804 -0.48134 0.393442 0 -0.48134 0.393442 0 0 -0.159013 0 0 0 0 0.70852 0 0 1.248221 0.559872 -0.473973 -0.473973 0 0.559872 0.70852 0 0.559872 -0.473973 0 1.248221 0 0.70852 0 0.70852 0.559872 0 1.248221 0.559872 -0.473973 0.70852 0 0.70852 -0.473973 0 1.248221 0.559872 -0.473973 0 0.70852 1.248221 0 -0.473973 0 0 0 0 0 0.490978 0 -0.792528 0 0.955364 0.391259 0 -0.792528 0 0.490978 0.391259 1.32943 0.955364 -0.792528 0.490978 0 0 1.32943 0.955364 0 1.32943 0.391259 0 0.490978 0 0.955364 0.955364 1.32943 0.391259 1.32943 0 0.391259 0 1.32943 0.955364 0 -0.792528 0 0.391259 0.490978 0.490978 0 0 0 0 Glutamic Acid 0 -0.418965 -0.257069 0 0.211972 0.211972 0 -0.257069 0 -0.418965 0 -0.222336 0.081564 -0.222336 0.081564 -0.222336 0.081564 -0.257069 0 -0.257069 0.081564 0 -0.418965 0 0.211972 -0.222336 0 0.211972 -0.418965 -0.222336 -0.257069 0 -0.222336 -0.257069 0 0 0.081564 0 0 0 0 0.382588 0 0 1.107445 -0.035073 -0.804993 -0.804993 0 -0.035073 0.382588 0 -0.035073 -0.804993 0 1.107445 0 0.382588 0 0.382588 -0.035073 0 1.107445 -0.035073 -0.804993 0.382588 0 0.382588 -0.804993 0 1.107445 -0.035073 -0.804993 0 0.382588 1.107445 0 -0.804993 0 0 0 0 0 1.401899 0 -1.170481 0 0.620117 -0.268387 0 -1.170481 0 1.401899 -0.268387 0.525855 0.620117 -1.170481 1.401899 0 0 0.525855 0.620117 0 0.525855 -0.268387 0 1.401899 0 0.620117 0.620117 0.525855 -0.268387 0.525855 0 -0.268387 0 0.525855 0.620117 0 -1.170481 0 -0.268387 1.401899 1.401899 0 0 0 0 Glycerol 0 -0.287413 -0.088006 0 0.262747 0.262747 0 -0.088006 0 -0.287413 0 -0.307942 -0.694312 -0.307942 -0.694312 -0.307942 -0.694312 -0.088006 0 -0.088006 -0.694312 0 -0.287413 0 0.262747 -0.307942 0 0.262747 -0.287413 -0.307942 -0.088006 0 -0.307942 -0.088006 0 0 -0.694312 0 0 0 0 0.089613 0 0 0.01624 -0.400122 0.004357 0.004357 0 -0.400122 0.089613 0 -0.400122 0.004357 0 0.01624 0 0.089613 0 0.089613 -0.400122 0 0.01624 -0.400122 0.004357 0.089613 0 0.089613 0.004357 0 0.01624 -0.400122 0.004357 0 0.089613 0.01624 0 0.004357 0 0 0 0 0 -0.370794 0 -1.087809 0 -0.202833 -0.770785 0 -1.087809 0 -0.370794 -0.770785 -1.897781 -0.202833 -1.087809 -0.370794 0 0 -1.897781 -0.202833 0 -1.897781 -0.770785 0 -0.370794 0 -0.202833 -0.202833 -1.897781 -0.770785 -1.897781 0 -0.770785 0 -1.897781 -0.202833 0 -1.087809 0 -0.770785 -0.370794 -0.370794 0 0 0 0 Glycerophosphocholine 0 0.121302 -0.614151 0 0.69088 0.69088 0 -0.614151 0 0.121302 0 0.245856 -0.556415 0.245856 -0.556415 0.245856 -0.556415 -0.614151 0 -0.614151 -0.556415 0 0.121302 0 0.69088 0.245856 0 0.69088 0.121302 0.245856 -0.614151 0 0.245856 -0.614151 0 0 -0.556415 0 0 0 0 0.290975 0 0 -0.426067 0.306291 1.354073 1.354073 0 0.306291 0.290975 0 0.306291 1.354073 0 -0.426067 0 0.290975 0 0.290975 0.306291 0 -0.426067 0.306291 1.354073 0.290975 0 0.290975 1.354073 0 -0.426067 0.306291 1.354073 0 0.290975 -0.426067 0 1.354073 0 0 0 0 0 0.178314 0 1.143237 0 0.106563 0.534895 0 1.143237 0 0.178314 0.534895 -0.001128 0.106563 1.143237 0.178314 0 0 -0.001128 0.106563 0 -0.001128 0.534895 0 0.178314 0 0.106563 0.106563 -0.001128 0.534895 -0.001128 0 0.534895 0 -0.001128 0.106563 0 1.143237 0 0.534895 0.178314 0.178314 0 0 0 0 Lactic Acid 0 -0.386604 0.092378 0 0.043098 0.043098 0 0.092378 0 -0.386604 0 -0.934497 -0.740539 -0.934497 -0.740539 -0.934497 -0.740539 0.092378 0 0.092378 -0.740539 0 -0.386604 0 0.043098 -0.934497 0 0.043098 -0.386604 -0.934497 0.092378 0 -0.934497 0.092378 0 0 -0.740539 0 0 0 0 -1.439684 0 0 -0.238555 0.217184 -0.302324 -0.302324 0 0.217184 -1.439684 0 0.217184 -0.302324 0 -0.238555 0 -1.439684 0 -1.439684 0.217184 0 -0.238555 0.217184 -0.302324 -1.439684 0 -1.439684 -0.302324 0 -0.238555 0.217184 -0.302324 0 -1.439684 -0.238555 0 -0.302324 0 0 0 0 0 -0.035831 0 -1.870454 0 -0.280089 -0.135206 0 -1.870454 0 -0.035831 -0.135206 0.29443 -0.280089 -1.870454 -0.035831 0 0 0.29443 -0.280089 0 0.29443 -0.135206 0 -0.035831 0 -0.280089 -0.280089 0.29443 -0.135206 0.29443 0 -0.135206 0 0.29443 -0.280089 0 -1.870454 0 -0.135206 -0.035831 -0.035831 0 0 0 0 Leucine 0 0.049919 -0.477646 0 -1.365599 -1.365599 0 -0.477646 0 0.049919 0 0.297196 0.207684 0.297196 0.207684 0.297196 0.207684 -0.477646 0 -0.477646 0.207684 0 0.049919 0 -1.365599 0.297196 0 -1.365599 0.049919 0.297196 -0.477646 0 0.297196 -0.477646 0 0 0.207684 0 0 0 0 -0.494658 0 0 -0.842401 -0.439124 -0.509318 -0.509318 0 -0.439124 -0.494658 0 -0.439124 -0.509318 0 -0.842401 0 -0.494658 0 -0.494658 -0.439124 0 -0.842401 -0.439124 -0.509318 -0.494658 0 -0.494658 -0.509318 0 -0.842401 -0.439124 -0.509318 0 -0.494658 -0.842401 0 -0.509318 0 0 0 0 0 -0.454232 0 -0.922843 0 -0.263703 -1.288177 0 -0.922843 0 -0.454232 -1.288177 -1.632951 -0.263703 -0.922843 -0.454232 0 0 -1.632951 -0.263703 0 -1.632951 -1.288177 0 -0.454232 0 -0.263703 -0.263703 -1.632951 -1.288177 -1.632951 0 -1.288177 0 -1.632951 -0.263703 0 -0.922843 0 -1.288177 -0.454232 -0.454232 0 0 0 0 Lysine 0 -0.665585 -0.768113 0 -1.222949 -1.222949 0 -0.768113 0 -0.665585 0 -1.37589 -0.717376 -1.37589 -0.717376 -1.37589 -0.717376 -0.768113 0 -0.768113 -0.717376 0 -0.665585 0 -1.222949 -1.37589 0 -1.222949 -0.665585 -1.37589 -0.768113 0 -1.37589 -0.768113 0 0 -0.717376 0 0 0 0 -2.53902 0 0 -0.440303 -1.001108 -0.636728 -0.636728 0 -1.001108 -2.53902 0 -1.001108 -0.636728 0 -0.440303 0 -2.53902 0 -2.53902 -1.001108 0 -0.440303 -1.001108 -0.636728 -2.53902 0 -2.53902 -0.636728 0 -0.440303 -1.001108 -0.636728 0 -2.53902 -0.440303 0 -0.636728 0 0 0 0 0 0.140974 0 -1.886965 0 -0.500682 -0.045624 0 -1.886965 0 0.140974 -0.045624 0.018077 -0.500682 -1.886965 0.140974 0 0 0.018077 -0.500682 0 0.018077 -0.045624 0 0.140974 0 -0.500682 -0.500682 0.018077 -0.045624 0.018077 0 -0.045624 0 0.018077 -0.500682 0 -1.886965 0 -0.045624 0.140974 0.140974 0 0 0 0 Phenylalanine 0 -0.168121 0.016181 0 -0.502732 -0.502732 0 0.016181 0 -0.168121 0 -0.569458 -0.162279 -0.569458 -0.162279 -0.569458 -0.162279 0.016181 0 0.016181 -0.162279 0 -0.168121 0 -0.502732 -0.569458 0 -0.502732 -0.168121 -0.569458 0.016181 0 -0.569458 0.016181 0 0 -0.162279 0 0 0 0 -1.294959 0 0 0.028675 0.125612 -0.693134 -0.693134 0 0.125612 -1.294959 0 0.125612 -0.693134 0 0.028675 0 -1.294959 0 -1.294959 0.125612 0 0.028675 0.125612 -0.693134 -1.294959 0 -1.294959 -0.693134 0 0.028675 0.125612 -0.693134 0 -1.294959 0.028675 0 -0.693134 0 0 0 0 0 0.396995 0 0.739369 0 -0.434887 -0.00914 0 0.739369 0 0.396995 -0.00914 -0.270684 -0.434887 0.739369 0.396995 0 0 -0.270684 -0.434887 0 -0.270684 -0.00914 0 0.396995 0 -0.434887 -0.434887 -0.270684 -0.00914 -0.270684 0 -0.00914 0 -0.270684 -0.434887 0 0.739369 0 -0.00914 0.396995 0.396995 0 0 0 0 Proline 0 0.679422 -0.322136 0 0.755932 0.755932 0 -0.322136 0 0.679422 0 -0.833196 0.691452 -0.833196 0.691452 -0.833196 0.691452 -0.322136 0 -0.322136 0.691452 0 0.679422 0 0.755932 -0.833196 0 0.755932 0.679422 -0.833196 -0.322136 0 -0.833196 -0.322136 0 0 0.691452 0 0 0 0 -0.23378 0 0 -0.588561 -0.110463 0.152754 0.152754 0 -0.110463 -0.23378 0 -0.110463 0.152754 0 -0.588561 0 -0.23378 0 -0.23378 -0.110463 0 -0.588561 -0.110463 0.152754 -0.23378 0 -0.23378 0.152754 0 -0.588561 -0.110463 0.152754 0 -0.23378 -0.588561 0 0.152754 0 0 0 0 0 -1.570966 0 0.25146 0 0.287602 0.070554 0 0.25146 0 -1.570966 0.070554 -0.487962 0.287602 0.25146 -1.570966 0 0 -0.487962 0.287602 0 -0.487962 0.070554 0 -1.570966 0 0.287602 0.287602 -0.487962 0.070554 -0.487962 0 0.070554 0 -0.487962 0.287602 0 0.25146 0 0.070554 -1.570966 -1.570966 0 0 0 0 Trehalose 0 0.011654 0.517929 0 0.410599 0.410599 0 0.517929 0 0.011654 0 0.212905 -0.630753 0.212905 -0.630753 0.212905 -0.630753 0.517929 0 0.517929 -0.630753 0 0.011654 0 0.410599 0.212905 0 0.410599 0.011654 0.212905 0.517929 0 0.212905 0.517929 0 0 -0.630753 0 0 0 0 0.257873 0 0 -1.558872 -1.297018 0.114771 0.114771 0 -1.297018 0.257873 0 -1.297018 0.114771 0 -1.558872 0 0.257873 0 0.257873 -1.297018 0 -1.558872 -1.297018 0.114771 0.257873 0 0.257873 0.114771 0 -1.558872 -1.297018 0.114771 0 0.257873 -1.558872 0 0.114771 0 0 0 0 0 -0.869069 0 0.255138 0 -0.095568 0.165738 0 0.255138 0 -0.869069 0.165738 0.078461 -0.095568 0.255138 -0.869069 0 0 0.078461 -0.095568 0 0.078461 0.165738 0 -0.869069 0 -0.095568 -0.095568 0.078461 0.165738 0.078461 0 0.165738 0 0.078461 -0.095568 0 0.255138 0 0.165738 -0.869069 -0.869069 0 0 0 0 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ppm PubChem ID KEGG ID Alanine ppm_1_4761 5950 C00041 Alpha-ketoglutaricacid ppm_2_5027 51 C01127 Aminoadipic Acid ppm_2_237 469 C00956 Arginine ppm_3_2547 6322 C02385 Beta-Alanine ppm_3_1839 239 C00099 Betaine ppm_3_2672 247 C00719 Citrate ppm_2_5584 31348 C00158 Glutamic Acid ppm_2_0778 33032 C00025 Glycerol ppm_3_5782 753 C00116 Glycerophosphocholine ppm_3_9436 657272 C00670 Lactic Acid ppm_1_3238 612 C01432 Leucine ppm_1_6686 6106 C16439 Lysine ppm_3_0393 5962 C00047 Phenylalanine ppm_7_3231 6140 C02057 Proline ppm_2_0306 145742 C00148 Trehalose ppm_5_2069 7427 C01083 METABOLITES_END #END