#METABOLOMICS WORKBENCH bm_garcia_20220214_054444 DATATRACK_ID:3083 STUDY_ID:ST002092 ANALYSIS_ID:AN003416
VERSION                          	1
CREATED_ON                       	02-08-2024
#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 LC-MS study conducted using RP and HILIC chromatography on three
PR:PROJECT_SUMMARY               	groups of C. elegans: natural isolates, central metabolism mutants, and
PR:PROJECT_SUMMARY               	UDP-glucuronosyltransferase mutants. An augmented study design, rank
PR:PROJECT_SUMMARY               	transformation of the raw data, strict QA/QC followed by a meta-analysis was
PR:PROJECT_SUMMARY               	used for data analysis.
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, Athens, GA 30602
PR:EMAIL                         	brianna.garcia@uga.edu
PR:PHONE                         	7065424401
PR:FUNDING_SOURCE                	U2CES030167
PR:DOI                           	http://dx.doi.org/10.21228/M82978
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 LC-MS study conducted using RP and HILIC chromatography on three
ST:STUDY_SUMMARY                 	groups of C. elegans: natural isolates, central metabolism mutants, and
ST:STUDY_SUMMARY                 	UDP-glucuronosyltransferase mutants. An augmented study design, rank
ST:STUDY_SUMMARY                 	transformation of the raw data, strict QA/QC followed by a meta-analysis was
ST:STUDY_SUMMARY                 	used for data analysis.
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
ST:EMAIL                         	brianna.garcia@uga.edu
ST:PHONE                         	7065424401
ST:SUBMIT_DATE                   	2022-02-14
#SUBJECT
SU:SUBJECT_TYPE                  	Invertebrate
SU:SUBJECT_SPECIES               	Caenorhabditis elegans
SU:TAXONOMY_ID                   	6239
SU:GENDER                        	Hermaphrodite
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_51	Strain:AUM2073 | Sample type:sample	RAW_FILE_NAME=b5_aos_51.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_79	Strain:AUM2073 | Sample type:sample	RAW_FILE_NAME=b5_aos_79.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_91	Strain:AUM2073 | Sample type:sample	RAW_FILE_NAME=b5_aos_91.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_120	Strain:AUM2073 | Sample type:sample	RAW_FILE_NAME=b6_aos_120.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_135	Strain:AUM2073 | Sample type:sample	RAW_FILE_NAME=b6_aos_135.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_169	Strain:AUM2073 | Sample type:sample	RAW_FILE_NAME=b6_aos_169.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_142	Strain:CB4856 | Sample type:sample	RAW_FILE_NAME=b1_aos_142.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_145	Strain:CB4856 | Sample type:sample	RAW_FILE_NAME=b1_aos_145.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_130	Strain:CB4856 | Sample type:sample	RAW_FILE_NAME=b2_aos_130.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_170	Strain:CB4856 | Sample type:sample	RAW_FILE_NAME=b2_aos_170.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_127	Strain:CX11314 | Sample type:sample	RAW_FILE_NAME=b1_aos_127.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_25	Strain:CX11314 | Sample type:sample	RAW_FILE_NAME=b1_aos_25.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_76	Strain:CX11314 | Sample type:sample	RAW_FILE_NAME=b1_aos_76.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_103	Strain:CX11314 | Sample type:sample	RAW_FILE_NAME=b2_aos_103.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_175	Strain:CX11314 | Sample type:sample	RAW_FILE_NAME=b2_aos_175.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_199	Strain:CX11314 | Sample type:sample	RAW_FILE_NAME=b2_aos_199.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_46	Strain:DL238 | Sample type:sample	RAW_FILE_NAME=b1_aos_46.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_50	Strain:DL238 | Sample type:sample	RAW_FILE_NAME=b1_aos_50.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_65	Strain:DL238 | Sample type:sample	RAW_FILE_NAME=b1_aos_65.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_165	Strain:DL238 | Sample type:sample	RAW_FILE_NAME=b2_aos_165.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_174	Strain:DL238 | Sample type:sample	RAW_FILE_NAME=b2_aos_174.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_192	Strain:DL238 | Sample type:sample	RAW_FILE_NAME=b2_aos_192.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_28	Strain:KJ550 | Sample type:sample	RAW_FILE_NAME=b3_aos_28.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_86	Strain:KJ550 | Sample type:sample	RAW_FILE_NAME=b3_aos_86.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_100	Strain:KJ550 | Sample type:sample	RAW_FILE_NAME=b4_aos_100.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_109	Strain:KJ550 | Sample type:sample	RAW_FILE_NAME=b4_aos_109.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_134	Strain:KJ550 | Sample type:sample	RAW_FILE_NAME=b4_aos_134.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_48	Strain:N2 | Sample type:sample	RAW_FILE_NAME=b1_aos_48.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_58	Strain:N2 | Sample type:sample	RAW_FILE_NAME=b1_aos_58.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_67	Strain:N2 | Sample type:sample	RAW_FILE_NAME=b1_aos_67.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_106	Strain:N2 | Sample type:sample	RAW_FILE_NAME=b2_aos_106.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_56	Strain:N2 | Sample type:sample	RAW_FILE_NAME=b2_aos_56.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_129	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b1_aos_129.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_149	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b1_aos_149.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_27	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b1_aos_27.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_43	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b1_aos_43.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_54	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b1_aos_54.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_78	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b1_aos_78.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_102	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_102.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_107	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_107.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_124	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_124.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_167	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_167.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_188	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_188.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_200	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_200.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_53	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b2_aos_53.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_185	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_185.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_27	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_27.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_38	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_38.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_43	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_43.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_54	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_54.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_78	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_78.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_90	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_90.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_99	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b3_aos_99.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_107	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b4_aos_107.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_124	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b4_aos_124.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_140	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b4_aos_140.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_180	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b4_aos_180.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_87	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b4_aos_87.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_92	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b4_aos_92.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_181	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_181.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_196	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_196.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_41	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_41.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_43	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_43.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_54	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_54.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_75	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_75.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_78	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_78.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_87	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b5_aos_87.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_102	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_102.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_107	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_107.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_140	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_140.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_167	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_167.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_188	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_188.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_198	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_198.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_90	Strain:PD1074 | Sample type:sample	RAW_FILE_NAME=b6_aos_90.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_122	Strain:RB2011 | Sample type:sample	RAW_FILE_NAME=b1_aos_122.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_aos_32	Strain:RB2011 | Sample type:sample	RAW_FILE_NAME=b1_aos_32.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_108	Strain:RB2011 | Sample type:sample	RAW_FILE_NAME=b2_aos_108.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_aos_173	Strain:RB2011 | Sample type:sample	RAW_FILE_NAME=b2_aos_173.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_26	Strain:RB2055 | Sample type:sample	RAW_FILE_NAME=b5_aos_26.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_45	Strain:RB2055 | Sample type:sample	RAW_FILE_NAME=b5_aos_45.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_83	Strain:RB2055 | Sample type:sample	RAW_FILE_NAME=b5_aos_83.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_114	Strain:RB2055 | Sample type:sample	RAW_FILE_NAME=b6_aos_114.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_118	Strain:RB2055 | Sample type:sample	RAW_FILE_NAME=b6_aos_118.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_186	Strain:RB2055 | Sample type:sample	RAW_FILE_NAME=b6_aos_186.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_36	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b3_aos_36.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_37	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b3_aos_37.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_74	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b3_aos_74.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_116	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b4_aos_116.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_171	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b4_aos_171.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_82	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b4_aos_82.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_95	Strain:RB2347 | Sample type:sample	RAW_FILE_NAME=b4_aos_95.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_35	Strain:RB2550 | Sample type:sample	RAW_FILE_NAME=b3_aos_35.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_40	Strain:RB2550 | Sample type:sample	RAW_FILE_NAME=b3_aos_40.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_71	Strain:RB2550 | Sample type:sample	RAW_FILE_NAME=b3_aos_71.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_111	Strain:RB2550 | Sample type:sample	RAW_FILE_NAME=b4_aos_111.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_81	Strain:RB2550 | Sample type:sample	RAW_FILE_NAME=b4_aos_81.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_96	Strain:RB2550 | Sample type:sample	RAW_FILE_NAME=b4_aos_96.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_39	Strain:RB2607 | Sample type:sample	RAW_FILE_NAME=b5_aos_39.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_101	Strain:RB2607 | Sample type:sample	RAW_FILE_NAME=b6_aos_101.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_133	Strain:RB2607 | Sample type:sample	RAW_FILE_NAME=b6_aos_133.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_166	Strain:RB2607 | Sample type:sample	RAW_FILE_NAME=b6_aos_166.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_88	Strain:RB2607 | Sample type:sample	RAW_FILE_NAME=b6_aos_88.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b1_pool_mutant_b1_01	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b1_pool_mutant_b1_01.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_pool_mutant_b1_02	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b1_pool_mutant_b1_02.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_pool_mutant_b2_01	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b2_pool_mutant_b2_01.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_pool_mutant_b2_02	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b2_pool_mutant_b2_02.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b3_pool_mutant_b3_01	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b3_pool_mutant_b3_01.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_pool_mutant_b3_02	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b3_pool_mutant_b3_02.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_pool_mutant_b4_01	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b4_pool_mutant_b4_01.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_pool_mutant_b4_02	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b4_pool_mutant_b4_02.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b5_pool_mutant_b5_01	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b5_pool_mutant_b5_01.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_pool_mutant_b5_02	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b5_pool_mutant_b5_02.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_pool_mutant_b6_01	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b6_pool_mutant_b6_01.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_pool_mutant_b6_02	Strain:- | Sample type:pool_mutant	RAW_FILE_NAME=b6_pool_mutant_b6_02.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b1_pool_natural_b1_01	Strain:- | Sample type:pool_natural	RAW_FILE_NAME=b1_pool_natural_b1_01.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_pool_natural_b1_02	Strain:- | Sample type:pool_natural	RAW_FILE_NAME=b1_pool_natural_b1_02.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_pool_natural_b2_01	Strain:- | Sample type:pool_natural	RAW_FILE_NAME=b2_pool_natural_b2_01.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_pool_natural_b2_02	Strain:- | Sample type:pool_natural	RAW_FILE_NAME=b2_pool_natural_b2_02.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_pool_pd1074_b1_01	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b1_pool_pd1074_b1_01.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b1_pool_pd1074_b1_02	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b1_pool_pd1074_b1_02.mzML; Batch=1; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_pool_pd1074_b2_01	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b2_pool_pd1074_b2_01.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b2_pool_pd1074_b2_02	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b2_pool_pd1074_b2_02.mzML; Batch=2; Set=1
SUBJECT_SAMPLE_FACTORS           	-	b3_pool_pd1074_b3_01	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b3_pool_pd1074_b3_01.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_pool_pd1074_b3_02	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b3_pool_pd1074_b3_02.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_pool_pd1074_b4_01	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b4_pool_pd1074_b4_01.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_pool_pd1074_b4_02	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b4_pool_pd1074_b4_02.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b5_pool_pd1074_b5_01	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b5_pool_pd1074_b5_01.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_pool_pd1074_b5_02	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b5_pool_pd1074_b5_02.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_pool_pd1074_b6_01	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b6_pool_pd1074_b6_01.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_pool_pd1074_b6_02	Strain:- | Sample type:pool_pd1074	RAW_FILE_NAME=b6_pool_pd1074_b6_02.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_184	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b3_aos_184.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_42	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b3_aos_42.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b3_aos_98	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b3_aos_98.mzML; Batch=3; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_125	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b4_aos_125.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_73	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b4_aos_73.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_84	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b4_aos_84.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b4_aos_93	Strain:VC1265 | Sample type:sample	RAW_FILE_NAME=b4_aos_93.mzML; Batch=4; Set=2
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_187	Strain:VC2512 | Sample type:sample	RAW_FILE_NAME=b5_aos_187.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_33	Strain:VC2512 | Sample type:sample	RAW_FILE_NAME=b5_aos_33.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_66	Strain:VC2512 | Sample type:sample	RAW_FILE_NAME=b5_aos_66.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_193	Strain:VC2512 | Sample type:sample	RAW_FILE_NAME=b6_aos_193.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_179	Strain:VC2524 | Sample type:sample	RAW_FILE_NAME=b5_aos_179.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_47	Strain:VC2524 | Sample type:sample	RAW_FILE_NAME=b5_aos_47.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b5_aos_70	Strain:VC2524 | Sample type:sample	RAW_FILE_NAME=b5_aos_70.mzML; Batch=5; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_105	Strain:VC2524 | Sample type:sample	RAW_FILE_NAME=b6_aos_105.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_85	Strain:VC2524 | Sample type:sample	RAW_FILE_NAME=b6_aos_85.mzML; Batch=6; Set=3
SUBJECT_SAMPLE_FACTORS           	-	b6_aos_94	Strain:VC2524 | Sample type:sample	RAW_FILE_NAME=b6_aos_94.mzML; Batch=6; Set=3
#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 8. 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 aliquots of 200,000 C. elegans worms were retrieved from -80°C and
SP:SAMPLEPREP_SUMMARY            	lyophilized in a VirTis® BenchTop™ “K” Series Freeze Dryer (SP
SP:SAMPLEPREP_SUMMARY            	Industries, Inc.). After lyophilization, each aliquot was weighed and stored at
SP:SAMPLEPREP_SUMMARY            	-80°C until homogenization. Aliquots were homogenized for three minutes in a
SP:SAMPLEPREP_SUMMARY            	Qiagen Tissuelyser 2, using glass beads. Homogenized worms were extracted with
SP:SAMPLEPREP_SUMMARY            	1.5 mL of isopropanol (IPA) at -20°C overnight (approximately 12 hours), then
SP:SAMPLEPREP_SUMMARY            	pelleted and the supernatant transferred to separate 2 mL centrifuge tubes.
SP:SAMPLEPREP_SUMMARY            	Supernatants were then dried down to completion in a Labconco Centrivap and
SP:SAMPLEPREP_SUMMARY            	stored at -80°C for non-polar LC-MS analysis. The pellet was extracted a second
SP:SAMPLEPREP_SUMMARY            	time using 80:20 methanol:water (MeOH:H2O) (v:v) for 20 minutes at room
SP:SAMPLEPREP_SUMMARY            	temperature (RT) while shaking at 1500 rpm. Samples were again pelleted to
SP:SAMPLEPREP_SUMMARY            	separate proteins, and the supernatant was transferred to separate 2 mL
SP:SAMPLEPREP_SUMMARY            	centrifuge tubes, dried down to completion, and stored at -80°C for polar LC-MS
SP:SAMPLEPREP_SUMMARY            	analysis
SP:SAMPLEPREP_PROTOCOL_FILENAME  	lcms_sequential_extraction_method.pdf
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
SP:EXTRACTION_METHOD             	IPA for non-polar; 80/20 MeOH/H2O for polar
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	75 µL of IPA containing isotopically labeled lipid standards; 75 µL of 80:20
SP:SAMPLE_RESUSPENSION           	MeOH: H2O containing isotopically labeled arginine, hypoxanthine, hippuric acid,
SP:SAMPLE_RESUSPENSION           	and methionine
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Non-polar extracts were separated using a Vanquish (ThermoFisher Scientific),
CH:CHROMATOGRAPHY_SUMMARY        	fitted with a ThermoFisher Scientific Accucore™ C30 UPLC RP column (2.1 x 150
CH:CHROMATOGRAPHY_SUMMARY        	mm, 2.6 µm particle size). The compounds were eluted with the following
CH:CHROMATOGRAPHY_SUMMARY        	gradient: 60:40 acetonitrile:water (ACN:H2O) with 10 mM ammonium formate and
CH:CHROMATOGRAPHY_SUMMARY        	0.1% formic acid (mobile phase A) and 90:10 isopropanol:acetonitrile with 10 mM
CH:CHROMATOGRAPHY_SUMMARY        	ammonium formate and 0.1% formic acid (mobile phase B) using the following
CH:CHROMATOGRAPHY_SUMMARY        	gradient program: 0.0 min 20% B; 1.0 min 60% B; 5.0 min 70% B; 5.5 min 85% B;
CH:CHROMATOGRAPHY_SUMMARY        	8.0 min 90% B; 8.2-10.5 min 100% B; 10.7-12.0 min 20% B. A curve 5 value was set
CH:CHROMATOGRAPHY_SUMMARY        	for 0.0 minutes, and a curve 6 for the remainder of the gradient. The flow rate
CH:CHROMATOGRAPHY_SUMMARY        	was set at 0.400 mL min-1. The column temperature was set to 50°C, and the
CH:CHROMATOGRAPHY_SUMMARY        	injection volume was 2 µL.
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Thermo Scientific Accucore C30 (150 x 2.1mm,2.6um)
CH:COLUMN_TEMPERATURE            	50
CH:SOLVENT_A                     	40% water/60% acetonitrile; 0.1% formic acid; 10 mM ammonium formate
CH:SOLVENT_B                     	90% isopropanol/10% acetonitrile; 0.1% formic acid; 10 mM ammonium formate
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
#ANALYSIS
AN:LABORATORY_NAME               	Fernandez Lab - Georgia Tech University
AN:ANALYSIS_TYPE                 	MS
AN:ACQUISITION_DATE              	7/20/20-7/25/20
AN:OPERATOR_NAME                 	Carter Asef
AN:DETECTOR_TYPE                 	Orbitrap
AN:DATA_FORMAT                   	.raw
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap ID-X tribrid
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	LC-MS data was collected using a Thermo Orbitrap ID-X tribrid in full profile
MS:MS_COMMENTS                   	mode at 240,000 resolution. A m/z range of 150-2000 was used. Data was
MS:MS_COMMENTS                   	centroided using Proteowizard and processed using open source software SLAW for
MS:MS_COMMENTS                   	peak picking, alignment, and feature assignment.
MS:ION_MODE                      	POSITIVE
MS:CAPILLARY_TEMPERATURE         	275
MS:DRY_GAS_FLOW                  	40
MS:DRY_GAS_TEMP                  	320
MS:SPRAY_VOLTAGE                 	3500
MS:DATAFORMAT                    	.raw Profile
MS:MS_RESULTS_FILE               	ST002092_AN003416_Results.txt	UNITS:Ranked Peak Height 	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#END