#METABOLOMICS WORKBENCH bm_garcia_20220304_061727_mwtab.txt DATATRACK_ID:3114 STUDY_ID:ST002096 ANALYSIS_ID:AN003424 PROJECT_ID:PR001328
VERSION             	1
CREATED_ON             	March 4, 2022, 6:22 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 non-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
ST:STUDY_SUMMARY                 	Untargeted NMR study conducted using a NEO 800 MHz Bruker NMR spectrometer
ST:STUDY_SUMMARY                 	where non-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:PHONE                         	7065424401
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.
#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:ANALYSIS_TYPE                 	NMR
AN:LABORATORY_NAME               	Edison Lab – Complex Carbohydrate Research Center
AN:OPERATOR_NAME                 	Amanda O. Shaver
AN:DETECTOR_TYPE                 	Bruker Neo 1.7 mm TCI Cryo Probe
AN:ACQUISITION_DATE              	2020-03-30
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                   	CDCl3
NM:NMR_TUBE_SIZE                 	1.7 mm
NM:SHIMMING_METHOD               	Automatic (“Topshim”)
NM:PULSE_SEQUENCE                	zg
NM:WATER_SUPPRESSION             	3758.64 @ 4.7 ppm
NM:RECEIVER_GAIN                 	65.1
NM:TEMPERATURE                   	6
NM:NUMBER_OF_SCANS               	64
NM:DUMMY_SCANS                   	4
NM:ACQUISITION_TIME              	1.31 sec
NM:SPECTRAL_WIDTH                	20.2
NM:NUM_DATA_POINTS_ACQUIRED      	65,536
NM:LINE_BROADENING               	1.5
NM:APODIZATION                   	exponential
NM:BASELINE_CORRECTION_METHOD    	Polynomial Automatic fit
NM:CHEMICAL_SHIFT_REF_STD        	7.24
NM:NMR_RESULTS_FILE               	ST002096_AN003424_Results.txt	UNITS:Ranked Intensity
#END