#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