#METABOLOMICS WORKBENCH bpdurham_20211210_113927 DATATRACK_ID:2977 STUDY_ID:ST002159 ANALYSIS_ID:AN003536 PROJECT_ID:PR001372
VERSION             	1
CREATED_ON             	May 5, 2022, 6:49 am
#PROJECT
PR:PROJECT_TITLE                 	Marine microbial culture metabolomics
PR:PROJECT_SUMMARY               	Targeted and untargeted metabolomes were generated for a variety of marine
PR:PROJECT_SUMMARY               	microbial taxa including eukaryotic phytoplankton, cyanobacteria, archaea, and
PR:PROJECT_SUMMARY               	heterotrophic bacteria.
PR:INSTITUTE                     	University of Washington
PR:DEPARTMENT                    	Oceanography
PR:LABORATORY                    	Ingalls
PR:LAST_NAME                     	Durham
PR:FIRST_NAME                    	Bryndan
PR:ADDRESS                       	2033 Mowry Rd CGRC 415
PR:EMAIL                         	b.durham@ufl.edu
PR:PHONE                         	3522946312
PR:FUNDING_SOURCE                	NSF and Simons Foundation
PR:PUBLICATIONS                  	Durham et al., Frontiers in Marine Science
#STUDY
ST:STUDY_TITLE                   	Chemotaxonomic patterns in intracellular metabolites of marine microbial
ST:STUDY_TITLE                   	plankton
ST:STUDY_SUMMARY                 	Targeted and untargeted metabolomes were generated for a variety of marine
ST:STUDY_SUMMARY                 	microbial taxa including eukaryotic phytoplankton, cyanobacteria, archaea, and
ST:STUDY_SUMMARY                 	heterotrophic bacteria. Microbial metabolism generates small organic molecules
ST:STUDY_SUMMARY                 	that reflect both the biochemical and physiological diversity as well as the
ST:STUDY_SUMMARY                 	taxonomic specificity of biological processes. These small molecules serve as
ST:STUDY_SUMMARY                 	the conduit for taxon-specific signaling and exchange. We used liquid
ST:STUDY_SUMMARY                 	chromatography-mass spectrometry (LC-MS)-based metabolomics to taxonomically
ST:STUDY_SUMMARY                 	categorize metabolites that include small molecules in central and secondary
ST:STUDY_SUMMARY                 	metabolism across 42 taxa representing numerically dominant and metabolically
ST:STUDY_SUMMARY                 	important lineages of microbial autotrophs and heterotrophs.
ST:INSTITUTE                     	University of Washington
ST:DEPARTMENT                    	Oceanography
ST:LABORATORY                    	Ingalls
ST:LAST_NAME                     	Durham
ST:FIRST_NAME                    	Bryndan
ST:ADDRESS                       	2033 Mowry Rd., CGRCRm 404
ST:EMAIL                         	b.durham@ufl.edu
ST:PHONE                         	3522946312
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Marine Plankton
#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           	Emiliania huxleyi CCMP2090	161107_Smp_2090_A	Replicate:A	RAW_FILE_NAME=161107_Smp_2090_A
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP2090	161107_Smp_2090_B	Replicate:B	RAW_FILE_NAME=161107_Smp_2090_B
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP2090	161107_Smp_2090_C	Replicate:C	RAW_FILE_NAME=161107_Smp_2090_C
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP2090 - media blank	161107_Blk_MediaBlk_DiatomC	Replicate:A	RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomC
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP371	161107_Smp_371_A	Replicate:A	RAW_FILE_NAME=161107_Smp_371_A
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP371	161107_Smp_371_B	Replicate:B	RAW_FILE_NAME=161107_Smp_371_B
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP371	161107_Smp_371_C	Replicate:C	RAW_FILE_NAME=161107_Smp_371_C
SUBJECT_SAMPLE_FACTORS           	Emiliania huxleyi CCMP371 - media blank	161107_Blk_MediaBlk_DiatomYBC	Replicate:A	RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomYBC
SUBJECT_SAMPLE_FACTORS           	Cyclotella meneghiniana CCMP338	161107_Smp_Cy_A	Replicate:A	RAW_FILE_NAME=161107_Smp_Cy_A
SUBJECT_SAMPLE_FACTORS           	Cyclotella meneghiniana CCMP338	161107_Smp_Cy_B	Replicate:B	RAW_FILE_NAME=161107_Smp_Cy_B
SUBJECT_SAMPLE_FACTORS           	Cyclotella meneghiniana CCMP338	161107_Smp_Cy_C	Replicate:C	RAW_FILE_NAME=161107_Smp_Cy_C
SUBJECT_SAMPLE_FACTORS           	Cyclotella meneghiniana CCMP338 - media blank	161107_Blk_MediaBlk_DiatomA	Replicate:A	RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomA
SUBJECT_SAMPLE_FACTORS           	Navicula pelliculosa CCMP543	170213_Smp_Np_A_rerun	Replicate:A	RAW_FILE_NAME=170213_Smp_Np_A_rerun
SUBJECT_SAMPLE_FACTORS           	Navicula pelliculosa CCMP543	170213_Smp_Np_C_rerun	Replicate:B	RAW_FILE_NAME=170213_Smp_Np_C_rerun
SUBJECT_SAMPLE_FACTORS           	Navicula pelliculosa CCMP543	170213_Smp_Np_F	Replicate:C	RAW_FILE_NAME=170213_Smp_Np_F
SUBJECT_SAMPLE_FACTORS           	Navicula and Phaeodactylum and Thalassiosira pseudonana - media blank	161107_Blk_MediaBlk_DiatomZ	Replicate:A	RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomZ
SUBJECT_SAMPLE_FACTORS           	Phaeodactylum tricornutum CCMP2561	170213_Smp_Pt_C	Replicate:A	RAW_FILE_NAME=170213_Smp_Pt_C
SUBJECT_SAMPLE_FACTORS           	Phaeodactylum tricornutum CCMP2561	170213_Smp_Pt_F_rerun	Replicate:F	RAW_FILE_NAME=170213_Smp_Pt_F_rerun
SUBJECT_SAMPLE_FACTORS           	Pseudo-nitzschia pungens Pc55x	170213_Smp_Pcx_A	Replicate:A	RAW_FILE_NAME=170213_Smp_Pcx_A
SUBJECT_SAMPLE_FACTORS           	Pseudo-nitzschia pungens Pc55x	170213_Smp_Pcx_B	Replicate:B	RAW_FILE_NAME=170213_Smp_Pcx_B
SUBJECT_SAMPLE_FACTORS           	Pseudo-nitzschia pungens Pc55x	170213_Smp_Pcx_C	Replicate:C	RAW_FILE_NAME=170213_Smp_Pcx_C
SUBJECT_SAMPLE_FACTORS           	Pseudo-nitzschia pungens Pc55x - media blank	170213_Blk_MediaBlk_Pc55x	Replicate:A	RAW_FILE_NAME=170213_Blk_MediaBlk_Pc55x
SUBJECT_SAMPLE_FACTORS           	Thalassiosira oceanica CCMP1005	161107_Smp_To_A	Replicate:A	RAW_FILE_NAME=161107_Smp_To_A
SUBJECT_SAMPLE_FACTORS           	Thalassiosira oceanica CCMP1005	161107_Smp_To_B	Replicate:B	RAW_FILE_NAME=161107_Smp_To_B
SUBJECT_SAMPLE_FACTORS           	Thalassiosira oceanica CCMP1005	161107_Smp_To_C	Replicate:C	RAW_FILE_NAME=161107_Smp_To_C
SUBJECT_SAMPLE_FACTORS           	Thalassiosira oceanica CCMP1005 - media blank	161107_Blk_MediaBlk_DiatomB	Replicate:A	RAW_FILE_NAME=161107_Blk_MediaBlk_DiatomB
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	161107_Smp_Tp_A	Replicate:A	RAW_FILE_NAME=161107_Smp_Tp_A
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	161107_Smp_Tp_E	Replicate:E	RAW_FILE_NAME=161107_Smp_Tp_E
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	161107_Smp_Tp_F	Replicate:F	RAW_FILE_NAME=161107_Smp_Tp_F
SUBJECT_SAMPLE_FACTORS           	Alexandrium tamarense CCMP1771	170821_Smp_1771_A	Replicate:A	RAW_FILE_NAME=170821_Smp_1771_A
SUBJECT_SAMPLE_FACTORS           	Alexandrium tamarense CCMP1771	170821_Smp_1771_B	Replicate:B	RAW_FILE_NAME=170821_Smp_1771_B
SUBJECT_SAMPLE_FACTORS           	Alexandrium tamarense CCMP1771	170821_Smp_1771_C	Replicate:C	RAW_FILE_NAME=170821_Smp_1771_C
SUBJECT_SAMPLE_FACTORS           	Alexandrium tamarense CCMP1771 - media blank	170821_Blk_FilterBlk_71	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_71
SUBJECT_SAMPLE_FACTORS           	Amphidinium carterae CCMP1314	170821_Smp_1314_A	Replicate:A	RAW_FILE_NAME=170821_Smp_1314_A
SUBJECT_SAMPLE_FACTORS           	Amphidinium carterae CCMP1314	170821_Smp_1314_B	Replicate:B	RAW_FILE_NAME=170821_Smp_1314_B
SUBJECT_SAMPLE_FACTORS           	Amphidinium carterae CCMP1314	170821_Smp_1314_C	Replicate:C	RAW_FILE_NAME=170821_Smp_1314_C
SUBJECT_SAMPLE_FACTORS           	Amphidinium carterae CCMP1314 - media blank	170821_Blk_FilterBlk_N	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_N
SUBJECT_SAMPLE_FACTORS           	Heterocapsa triquetra CCMP449	170821_Smp_449_A	Replicate:A	RAW_FILE_NAME=170821_Smp_449_A
SUBJECT_SAMPLE_FACTORS           	Heterocapsa triquetra CCMP449	170821_Smp_449_B	Replicate:B	RAW_FILE_NAME=170821_Smp_449_B
SUBJECT_SAMPLE_FACTORS           	Heterocapsa triquetra CCMP449	170821_Smp_449_C	Replicate:C	RAW_FILE_NAME=170821_Smp_449_C
SUBJECT_SAMPLE_FACTORS           	Heterocapsa triquetra CCMP449 - media blank	170821_Blk_FilterBlk_49	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_49
SUBJECT_SAMPLE_FACTORS           	Lingulodinium polyedra CCMP2021	170821_Smp_2021_A	Replicate:A	RAW_FILE_NAME=170821_Smp_2021_A
SUBJECT_SAMPLE_FACTORS           	Lingulodinium polyedra CCMP2021	170821_Smp_2021_B	Replicate:B	RAW_FILE_NAME=170821_Smp_2021_B
SUBJECT_SAMPLE_FACTORS           	Lingulodinium polyedra CCMP2021	170821_Smp_2021_C	Replicate:C	RAW_FILE_NAME=170821_Smp_2021_C
SUBJECT_SAMPLE_FACTORS           	Lingulodinium polyedra CCMP2021 - media blank	170821_Blk_FilterBlk_21	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_21
SUBJECT_SAMPLE_FACTORS           	Micromonas pusilla CCMP1545	170821_Smp_1545_A	Replicate:A	RAW_FILE_NAME=170821_Smp_1545_A
SUBJECT_SAMPLE_FACTORS           	Micromonas pusilla CCMP1545	170821_Smp_1545_B	Replicate:B	RAW_FILE_NAME=170821_Smp_1545_B
SUBJECT_SAMPLE_FACTORS           	Micromonas pusilla CCMP1545	170821_Smp_1545_C	Replicate:C	RAW_FILE_NAME=170821_Smp_1545_C
SUBJECT_SAMPLE_FACTORS           	Micromonas pusilla CCMP1545 - media blank	170821_Blk_FilterBlk_O	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_O
SUBJECT_SAMPLE_FACTORS           	Ostreococcus lucimarinus CCMP3430	180227_Smp_3430_A	Replicate:A	RAW_FILE_NAME=180227_Smp_3430_A
SUBJECT_SAMPLE_FACTORS           	Ostreococcus lucimarinus CCMP3430	180227_Smp_3430_B	Replicate:B	RAW_FILE_NAME=180227_Smp_3430_B
SUBJECT_SAMPLE_FACTORS           	Ostreococcus lucimarinus CCMP3430	180227_Smp_3430_C	Replicate:C	RAW_FILE_NAME=180227_Smp_3430_C
SUBJECT_SAMPLE_FACTORS           	Crocosphaera watsonii WH8501	161114_Smp_8501_B	Replicate:B	RAW_FILE_NAME=161114_Smp_8501_B
SUBJECT_SAMPLE_FACTORS           	Crocosphaera watsonii WH8501	161114_Smp_8501_C	Replicate:C	RAW_FILE_NAME=161114_Smp_8501_C
SUBJECT_SAMPLE_FACTORS           	Crocosphaera watsonii WH8501	161114_Smp_8501_D	Replicate:D	RAW_FILE_NAME=161114_Smp_8501_D
SUBJECT_SAMPLE_FACTORS           	Crocosphaera watsonii WH8501 - media blank	161114_Blk_MediaBlk_A	Replicate:A	RAW_FILE_NAME=161114_Blk_MediaBlk_A
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus 1314	170821_Smp_1314P_A	Replicate:A	RAW_FILE_NAME=170821_Smp_1314P_A
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus 1314	170821_Smp_1314P_B	Replicate:B	RAW_FILE_NAME=170821_Smp_1314P_B
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus 1314	170821_Smp_1314P_C	Replicate:C	RAW_FILE_NAME=170821_Smp_1314P_C
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus 1314 - media blank	170821_Blk_FilterBlk_1314P	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_1314P
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus AS9601	170821_Smp_As9601_A	Replicate:A	RAW_FILE_NAME=170821_Smp_As9601_A
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus AS9601	170821_Smp_As9601_B	Replicate:B	RAW_FILE_NAME=170821_Smp_As9601_B
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus AS9601	170821_Smp_As9601_C	Replicate:C	RAW_FILE_NAME=170821_Smp_As9601_C
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus AS9601 - media blank	170821_Blk_FilterBlk_As9601	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_As9601
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus MED4	161114_Smp_MED4_D	Replicate:D	RAW_FILE_NAME=161114_Smp_MED4_D
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus MED4	161114_Smp_MED4_E	Replicate:E	RAW_FILE_NAME=161114_Smp_MED4_E
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus MED4	161114_Smp_MED4_F	Replicate:F	RAW_FILE_NAME=161114_Smp_MED4_F
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus Natl2A	170821_Smp_Nat_A	Replicate:A	RAW_FILE_NAME=170821_Smp_Nat_A
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus Natl2A	170821_Smp_Nat_B	Replicate:B	RAW_FILE_NAME=170821_Smp_Nat_B
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus Natl2A	170821_Smp_Nat_C	Replicate:C	RAW_FILE_NAME=170821_Smp_Nat_C
SUBJECT_SAMPLE_FACTORS           	Prochlorococcus marinus Natl2A - media blank	170821_Blk_FilterBlk_Nat	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_Nat
SUBJECT_SAMPLE_FACTORS           	Synechococcus sp. WH7803	161114_Smp_7803_B	Replicate:B	RAW_FILE_NAME=161114_Smp_7803_B
SUBJECT_SAMPLE_FACTORS           	Synechococcus sp. WH7803	161114_Smp_7803_F	Replicate:F	RAW_FILE_NAME=161114_Smp_7803_F
SUBJECT_SAMPLE_FACTORS           	Synechococcus sp. WH8102	161114_Smp_8102_A	Replicate:A	RAW_FILE_NAME=161114_Smp_8102_A
SUBJECT_SAMPLE_FACTORS           	Synechococcus sp. WH8102	161114_Smp_8102_F	Replicate:F	RAW_FILE_NAME=161114_Smp_8102_F
SUBJECT_SAMPLE_FACTORS           	Synechococcus and MED4 - media blank	161114_Blk_MediaBlk_C	Replicate:A	RAW_FILE_NAME=161114_Blk_MediaBlk_C
SUBJECT_SAMPLE_FACTORS           	Croceibacter sp. SA60	161116_Smp_SA60_A	Replicate:A	RAW_FILE_NAME=161116_Smp_SA60_A
SUBJECT_SAMPLE_FACTORS           	Croceibacter sp. SA60	161116_Smp_SA60_B	Replicate:B	RAW_FILE_NAME=161116_Smp_SA60_B
SUBJECT_SAMPLE_FACTORS           	Croceibacter sp. SA60	161116_Smp_SA60_C	Replicate:C	RAW_FILE_NAME=161116_Smp_SA60_C
SUBJECT_SAMPLE_FACTORS           	Hyphomonas sp. SA36	170117_Smp_SA36_A	Replicate:A	RAW_FILE_NAME=170117_Smp_SA36_A
SUBJECT_SAMPLE_FACTORS           	Hyphomonas sp. SA36	170117_Smp_SA36_B	Replicate:B	RAW_FILE_NAME=170117_Smp_SA36_B
SUBJECT_SAMPLE_FACTORS           	Hyphomonas sp. SA36	170117_Smp_SA36_C	Replicate:C	RAW_FILE_NAME=170117_Smp_SA36_C
SUBJECT_SAMPLE_FACTORS           	Limnobacter sp. SA59	161116_Smp_SA59_A	Replicate:A	RAW_FILE_NAME=161116_Smp_SA59_A
SUBJECT_SAMPLE_FACTORS           	Limnobacter sp. SA59	161116_Smp_SA59_B	Replicate:B	RAW_FILE_NAME=161116_Smp_SA59_B
SUBJECT_SAMPLE_FACTORS           	Limnobacter sp. SA59	161116_Smp_SA59_C	Replicate:C	RAW_FILE_NAME=161116_Smp_SA59_C
SUBJECT_SAMPLE_FACTORS           	Marinobacter sp. SA55	170213_Smp_SA55_A_rerun	Replicate:A	RAW_FILE_NAME=170213_Smp_SA55_A_rerun
SUBJECT_SAMPLE_FACTORS           	Marinobacter sp. SA55	170213_Smp_SA55_B_rerun	Replicate:B	RAW_FILE_NAME=170213_Smp_SA55_B_rerun
SUBJECT_SAMPLE_FACTORS           	Marinobacter sp. SA55	170213_Smp_SA55_C_rerun	Replicate:C	RAW_FILE_NAME=170213_Smp_SA55_C_rerun
SUBJECT_SAMPLE_FACTORS           	Pseudoalteromonas sp. SA7	170213_Smp_SA7_A_rerun	Replicate:A	RAW_FILE_NAME=170213_Smp_SA7_A_rerun
SUBJECT_SAMPLE_FACTORS           	Pseudoalteromonas sp. SA7	170213_Smp_SA7_B_rerun	Replicate:B	RAW_FILE_NAME=170213_Smp_SA7_B_rerun
SUBJECT_SAMPLE_FACTORS           	Pseudoalteromonas sp. SA7	170213_Smp_SA7_C_rerun	Replicate:C	RAW_FILE_NAME=170213_Smp_SA7_C_rerun
SUBJECT_SAMPLE_FACTORS           	Bacteria - media blank	170213_Blk_MediaBlk_B	Replicate:B	RAW_FILE_NAME=170213_Blk_MediaBlk_B
SUBJECT_SAMPLE_FACTORS           	Roseobacter denitrifcans Och 114	170117_Smp_Och_A	Replicate:A	RAW_FILE_NAME=170117_Smp_Och_A
SUBJECT_SAMPLE_FACTORS           	Roseobacter denitrifcans Och 114	170117_Smp_Och_B	Replicate:B	RAW_FILE_NAME=170117_Smp_Och_B
SUBJECT_SAMPLE_FACTORS           	Roseobacter denitrifcans Och 114	170117_Smp_Och_C	Replicate:C	RAW_FILE_NAME=170117_Smp_Och_C
SUBJECT_SAMPLE_FACTORS           	Roseovarius sp. SA33	161107_Smp_SA33_A	Replicate:A	RAW_FILE_NAME=161107_Smp_SA33_A
SUBJECT_SAMPLE_FACTORS           	Roseovarius sp. SA33	161107_Smp_SA33_B	Replicate:B	RAW_FILE_NAME=161107_Smp_SA33_B
SUBJECT_SAMPLE_FACTORS           	Roseovarius sp. SA33	161107_Smp_SA33_C	Replicate:C	RAW_FILE_NAME=161107_Smp_SA33_C
SUBJECT_SAMPLE_FACTORS           	Ruegeria pomeroyi DSS-3	170117_Smp_DSS3_A	Replicate:A	RAW_FILE_NAME=170117_Smp_DSS3_A
SUBJECT_SAMPLE_FACTORS           	Ruegeria pomeroyi DSS-3	170117_Smp_DSS3_B	Replicate:B	RAW_FILE_NAME=170117_Smp_DSS3_B
SUBJECT_SAMPLE_FACTORS           	Ruegeria pomeroyi DSS-3	170117_Smp_DSS3_C	Replicate:C	RAW_FILE_NAME=170117_Smp_DSS3_C
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA11	170117_Smp_SA11_A	Replicate:A	RAW_FILE_NAME=170117_Smp_SA11_A
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA11	170117_Smp_SA11_B	Replicate:B	RAW_FILE_NAME=170117_Smp_SA11_B
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA11	170117_Smp_SA11_C	Replicate:C	RAW_FILE_NAME=170117_Smp_SA11_C
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA16	161116_Smp_SA16_A	Replicate:A	RAW_FILE_NAME=161116_Smp_SA16_A
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA16	161116_Smp_SA16_B	Replicate:B	RAW_FILE_NAME=161116_Smp_SA16_B
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA16	161116_Smp_SA16_C	Replicate:C	RAW_FILE_NAME=161116_Smp_SA16_C
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA30	161107_Smp_SA30_A	Replicate:A	RAW_FILE_NAME=161107_Smp_SA30_A
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA30	161107_Smp_SA30_B	Replicate:B	RAW_FILE_NAME=161107_Smp_SA30_B
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA30	161107_Smp_SA30_C	Replicate:C	RAW_FILE_NAME=161107_Smp_SA30_C
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA44	170117_Smp_SA44_B	Replicate:B	RAW_FILE_NAME=170117_Smp_SA44_B
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA44	170117_Smp_SA44_C	Replicate:C	RAW_FILE_NAME=170117_Smp_SA44_C
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA48	170117_Smp_SA48_A	Replicate:A	RAW_FILE_NAME=170117_Smp_SA48_A
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA48	170117_Smp_SA48_B	Replicate:B	RAW_FILE_NAME=170117_Smp_SA48_B
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA48	170117_Smp_SA48_C	Replicate:C	RAW_FILE_NAME=170117_Smp_SA48_C
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA53	170117_Smp_SA53_A	Replicate:A	RAW_FILE_NAME=170117_Smp_SA53_A
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA53	170117_Smp_SA53_B	Replicate:B	RAW_FILE_NAME=170117_Smp_SA53_B
SUBJECT_SAMPLE_FACTORS           	Sulfitobacter sp. SA53	170117_Smp_SA53_C	Replicate:C	RAW_FILE_NAME=170117_Smp_SA53_C
SUBJECT_SAMPLE_FACTORS           	Thalassospira sp. SA42	161116_Smp_SA42_A	Replicate:A	RAW_FILE_NAME=161116_Smp_SA42_A
SUBJECT_SAMPLE_FACTORS           	Thalassospira sp. SA42	161107_Smp_SA42_B	Replicate:B	RAW_FILE_NAME=161107_Smp_SA42_B
SUBJECT_SAMPLE_FACTORS           	Thalassospira sp. SA42	161107_Smp_SA42_C	Replicate:C	RAW_FILE_NAME=161107_Smp_SA42_C
SUBJECT_SAMPLE_FACTORS           	Bacteria - media blank	170117_Blk_MediaBlk_A	Replicate:A	RAW_FILE_NAME=170117_Blk_MediaBlk_A
SUBJECT_SAMPLE_FACTORS           	Bacteria - media blank	161116_Blk_MediaBlk_B	Replicate:A	RAW_FILE_NAME=161116_Blk_MediaBlk_B
SUBJECT_SAMPLE_FACTORS           	Bacteria - media blank	161107_Blk_MediaBlk_A	Replicate:A	RAW_FILE_NAME=161107_Blk_MediaBlk_A
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina acantha	180227_Smp_Ca_A	Replicate:A	RAW_FILE_NAME=180227_Smp_Ca_A
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina acantha	180227_Smp_Ca_B	Replicate:B	RAW_FILE_NAME=180227_Smp_Ca_B
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina acantha	180227_Smp_Ca_C	Replicate:C	RAW_FILE_NAME=180227_Smp_Ca_C
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina rotalis	180227_Smp_Cr_A	Replicate:A	RAW_FILE_NAME=180227_Smp_Cr_A
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina rotalis	180227_Smp_Cr_B	Replicate:B	RAW_FILE_NAME=180227_Smp_Cr_B
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina rotalis	180227_Smp_Cr_C	Replicate:C	RAW_FILE_NAME=180227_Smp_Cr_C
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina simplex	180227_Smp_Cs_A	Replicate:A	RAW_FILE_NAME=180227_Smp_Cs_A
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina simplex	180227_Smp_Cs_B	Replicate:B	RAW_FILE_NAME=180227_Smp_Cs_B
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina simplex	180227_Smp_Cs_C	Replicate:C	RAW_FILE_NAME=180227_Smp_Cs_C
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina tobinii Cattolico	180227_Smp_P3_A	Replicate:A	RAW_FILE_NAME=180227_Smp_P3_A
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina tobinii Cattolico	180227_Smp_P3_B	Replicate:B	RAW_FILE_NAME=180227_Smp_P3_B
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina tobinii Cattolico	180227_Smp_P3_C	Replicate:C	RAW_FILE_NAME=180227_Smp_P3_C
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina parva Lackey	180227_Smp_116-1_A	Replicate:A	RAW_FILE_NAME=180227_Smp_116-1_A
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina parva Lackey	180227_Smp_116-1_B	Replicate:B	RAW_FILE_NAME=180227_Smp_116-1_B
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina parva Lackey	180227_Smp_116-1_C	Replicate:C	RAW_FILE_NAME=180227_Smp_116-1_C
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina - media blank	180227_Blk_MediaBlk_LInoSi	Replicate:A	RAW_FILE_NAME=180227_Blk_MediaBlk_LInoSi
SUBJECT_SAMPLE_FACTORS           	Chrysochromulina - media blank	180227_Blk_MediaBlk_RAC5	Replicate:A	RAW_FILE_NAME=180227_Blk_MediaBlk_RAC5
SUBJECT_SAMPLE_FACTORS           	Nitrosopumilus maritimus SCM1	180130_Smp_Exp_1	Replicate:1	RAW_FILE_NAME=180130_Smp_Exp_1
SUBJECT_SAMPLE_FACTORS           	Nitrosopumilus maritimus SCM1	180130_Smp_Exp_2	Replicate:2	RAW_FILE_NAME=180130_Smp_Exp_2
SUBJECT_SAMPLE_FACTORS           	Nitrosopumilus maritimus SCM1	180130_Smp_Exp_3	Replicate:3	RAW_FILE_NAME=180130_Smp_Exp_3
SUBJECT_SAMPLE_FACTORS           	Nitrosopumilus maritimus SCM1 - media blank	180130_Blk_MediaBlk_1	Replicate:1	RAW_FILE_NAME=180130_Blk_MediaBlk_1
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp10_A	Replicate:A	RAW_FILE_NAME=170821_Smp_Tp10_A
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp10_B	Replicate:B	RAW_FILE_NAME=170821_Smp_Tp10_B
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp10_C	Replicate:C	RAW_FILE_NAME=170821_Smp_Tp10_C
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp28_A	Replicate:A	RAW_FILE_NAME=170821_Smp_Tp28_A
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp28_B	Replicate:B	RAW_FILE_NAME=170821_Smp_Tp28_B
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp28_C	Replicate:C	RAW_FILE_NAME=170821_Smp_Tp28_C
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp35_A	Replicate:A	RAW_FILE_NAME=170821_Smp_Tp35_A
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp35_B	Replicate:B	RAW_FILE_NAME=170821_Smp_Tp35_B
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335	170821_Smp_Tp35_C	Replicate:C	RAW_FILE_NAME=170821_Smp_Tp35_C
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335 - media blank	170821_Blk_FilterBlk_Tp10	Replicate:A	RAW_FILE_NAME=170821_Blk_FilterBlk_Tp10
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335 - media blank	170821_Blk_FilterBlk_Tp28	Replicate:B	RAW_FILE_NAME=170821_Blk_FilterBlk_Tp28
SUBJECT_SAMPLE_FACTORS           	Thalassiosira pseudonana CCMP1335 - media blank	170821_Blk_FilterBlk_Tp35	Replicate:C	RAW_FILE_NAME=170821_Blk_FilterBlk_Tp35
#COLLECTION
CO:COLLECTION_SUMMARY            	Cultured marine plankton cells grown to mid-to-late exponential phase were
CO:COLLECTION_SUMMARY            	filtered onto 0.2-micron durapore filters and extracted for metabolites
CO:COLLECTION_SUMMARY            	according to extraction protocol.
CO:SAMPLE_TYPE                   	Plankton cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Marine plankton were cultured according to standard protocols.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Marine plankton cells were extracted using the described protocols. Each sample
SP:SAMPLEPREP_SUMMARY            	was extracted using a modified Bligh-Dyer extraction. Briefly, filters were cut
SP:SAMPLEPREP_SUMMARY            	up and split between two bead beating tubes containing a mixture of 100 µm and
SP:SAMPLEPREP_SUMMARY            	400 µm silica beads. Heavy isotope-labeled internal standards were added along
SP:SAMPLEPREP_SUMMARY            	with 750 µL of cold aqueous solved (50:50 methanol:water) and 750 µL of cold
SP:SAMPLEPREP_SUMMARY            	organic solvent (dichloromethane). The samples were shaken on a FastPrep-24
SP:SAMPLEPREP_SUMMARY            	Homogenizer for 30 seconds and chilled in a -20 ∞C freezer repeatedly for
SP:SAMPLEPREP_SUMMARY            	three cycles of beadbeating and a total of 30 minutes of chilling. The organic
SP:SAMPLEPREP_SUMMARY            	and aqueous layers were separated by spinning samples in a microcentrifuge at
SP:SAMPLEPREP_SUMMARY            	5,000 rpm for 90 seconds at 4 ∞C. The aqueous layer was removed to a new glass
SP:SAMPLEPREP_SUMMARY            	centrifuge tube. The remaining organic fraction was rinsed three more times with
SP:SAMPLEPREP_SUMMARY            	additions of 750 µL of 50:50 methanol:water. All aqueous rinses were combined
SP:SAMPLEPREP_SUMMARY            	for each sample and dried down under N2 gas. The remaining organic layer was
SP:SAMPLEPREP_SUMMARY            	transferred into a clean glass centrifuge tube and the remaining bead beating
SP:SAMPLEPREP_SUMMARY            	tube was rinsed two more times with cold organic solvent. The combined organic
SP:SAMPLEPREP_SUMMARY            	rinses were centrifuged, transferred to a new tube, and dried under N2 gas.
SP:SAMPLEPREP_SUMMARY            	Dried aqueous fractions were re-dissolved in 380 µL of water. Dried organic
SP:SAMPLEPREP_SUMMARY            	fractions were re-dissolved in 380 µL of 1:1 water:acetonitrile. 20 µL of
SP:SAMPLEPREP_SUMMARY            	isotope-labeled injection standards in water were added to both fractions. Blank
SP:SAMPLEPREP_SUMMARY            	filters were extracted alongside samples as methodological blanks.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SP_Ingalls_extraction_protocol.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For HILIC chromatography, a SeQuant ZIC-pHILIC column (5 µm particle size, 2.1
CH:CHROMATOGRAPHY_SUMMARY        	mm x 150 mm, from Millipore) was used with 10 mM ammonium carbonate in 85:15
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile to water (Solvent A) and 10 mM ammonium carbonate in 60:40 water to
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile (Solvent B) at a flow rate of 0.15 mL/min.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)
CH:METHODS_FILENAME              	CH_Ingalls_LC_protocol.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Ingalls_Metabolomics_MS_Parameters_2015.txt
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	MS acquisition according to attached protocol.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	presence (1), absence (0), or background level (NA)
MS_METABOLITE_DATA_START
Samples	170821_Smp_1314_A	170821_Smp_1314_B	170821_Smp_1314_C	170821_Smp_1545_A	170821_Smp_1545_B	170821_Smp_1545_C	180130_Smp_Exp_1	180130_Smp_Exp_2	180130_Smp_Exp_3	161107_Smp_SA30_A	161107_Smp_SA30_B	161107_Smp_SA30_C	161116_Smp_SA42_A	161107_Smp_SA42_B	161107_Smp_SA42_C	161107_Smp_SA33_A	161107_Smp_SA33_B	161107_Smp_SA33_C	161116_Smp_SA59_A	161116_Smp_SA59_B	161116_Smp_SA59_C	161116_Smp_SA60_A	161116_Smp_SA60_B	161116_Smp_SA60_C	161116_Smp_SA16_A	161116_Smp_SA16_B	161116_Smp_SA16_C	170117_Smp_SA44_B	170117_Smp_SA44_C	170117_Smp_SA36_A	170117_Smp_SA36_B	170117_Smp_SA36_C	170117_Smp_SA48_A	170117_Smp_SA48_B	170117_Smp_SA48_C	170117_Smp_SA53_A	170117_Smp_SA53_B	170117_Smp_SA53_C	170117_Smp_SA11_A	170117_Smp_SA11_B	170117_Smp_SA11_C	170117_Smp_DSS3_A	170117_Smp_DSS3_B	170117_Smp_DSS3_C	170117_Smp_Och_A	170117_Smp_Och_B	170117_Smp_Och_C	161114_Smp_7803_B	161114_Smp_7803_F	161114_Smp_8501_B	161114_Smp_8501_C	161114_Smp_8501_D	161114_Smp_8102_A	161114_Smp_8102_F	161114_Smp_MED4_D	161114_Smp_MED4_E	161114_Smp_MED4_F	170821_Smp_1314P_A	170821_Smp_1314P_B	170821_Smp_1314P_C	170821_Smp_Nat_A	170821_Smp_Nat_B	170821_Smp_Nat_C	170821_Smp_As9601_A	170821_Smp_As9601_B	170821_Smp_As9601_C	161107_Smp_To_A	161107_Smp_To_B	161107_Smp_To_C	161107_Smp_2090_A	161107_Smp_2090_B	161107_Smp_2090_C	161107_Smp_Cy_A	161107_Smp_Cy_B	161107_Smp_Cy_C	161107_Smp_Tp_A	161107_Smp_Tp_E	161107_Smp_Tp_F	161107_Smp_371_A	161107_Smp_371_B	161107_Smp_371_C	170213_Smp_Np_A_rerun	170213_Smp_Np_C_rerun	170213_Smp_Np_F	170213_Smp_Pt_C	170213_Smp_Pt_F_rerun	170213_Smp_Pcx_A	170213_Smp_Pcx_B	170213_Smp_Pcx_C	170821_Smp_449_A	170821_Smp_449_B	170821_Smp_449_C	170821_Smp_1771_A	170821_Smp_1771_B	170821_Smp_1771_C	170821_Smp_2021_A	170821_Smp_2021_B	170821_Smp_2021_C	180227_Smp_116-1_A	180227_Smp_116-1_B	180227_Smp_116-1_C	180227_Smp_Ca_A	180227_Smp_Ca_B	180227_Smp_Ca_C	180227_Smp_Cr_A	180227_Smp_Cr_B	180227_Smp_Cr_C	180227_Smp_Cs_A	180227_Smp_Cs_B	180227_Smp_Cs_C	180227_Smp_P3_A	180227_Smp_P3_B	180227_Smp_P3_C	180227_Smp_3430_A	180227_Smp_3430_B	180227_Smp_3430_C	170213_Smp_SA55_A_rerun	170213_Smp_SA55_B_rerun	170213_Smp_SA55_C_rerun	170213_Smp_SA7_A_rerun	170213_Smp_SA7_B_rerun	170213_Smp_SA7_C_rerun	170821_Smp_Tp10_A	170821_Smp_Tp10_B	170821_Smp_Tp10_C	170821_Smp_Tp28_A	170821_Smp_Tp28_B	170821_Smp_Tp28_C	170821_Smp_Tp35_A	170821_Smp_Tp35_B	170821_Smp_Tp35_C	161107_Blk_MediaBlk_DiatomC	161107_Blk_MediaBlk_DiatomYBC	161107_Blk_MediaBlk_DiatomA	161107_Blk_MediaBlk_DiatomZ	170213_Blk_MediaBlk_Pc55x	161107_Blk_MediaBlk_DiatomB	170821_Blk_FilterBlk_71	170821_Blk_FilterBlk_N	170821_Blk_FilterBlk_49	170821_Blk_FilterBlk_21	170821_Blk_FilterBlk_O	161114_Blk_MediaBlk_A	170821_Blk_FilterBlk_1314P	170821_Blk_FilterBlk_As9601	170821_Blk_FilterBlk_Nat	161114_Blk_MediaBlk_C	170213_Blk_MediaBlk_B	170117_Blk_MediaBlk_A	161116_Blk_MediaBlk_B	161107_Blk_MediaBlk_A	180227_Blk_MediaBlk_LInoSi	180227_Blk_MediaBlk_RAC5	180130_Blk_MediaBlk_1	170821_Blk_FilterBlk_Tp10	170821_Blk_FilterBlk_Tp28	170821_Blk_FilterBlk_Tp35
Factors	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:1	Replicate:2	Replicate:3	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:B	Replicate:F	Replicate:B	Replicate:C	Replicate:D	Replicate:A	Replicate:F	Replicate:D	Replicate:E	Replicate:F	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:E	Replicate:F	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:F	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:B	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:A	Replicate:1	Replicate:A	Replicate:B	Replicate:C
Beta-Glutamic Acid-HILIC	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
DMS-Acetate-HILIC	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	0	1	1	0	0	0	0	0	0	1	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Gonyol-HILIC	1	1	1	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	1	1	1	1	1	1	0	0	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Homarine-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	1	1	0	1	1	1	1	1	0	0	0	0	0	1	1	1	1	1	1	0	0	0	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	NA	0	0	0	0	0	0	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Acetyl-L-Carnitine-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Argininosuccinic Acid-HILIC	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Carnitine-HILIC	1	1	1	0	0	0	0	0	0	NA	NA	NA	1	1	1	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Citrulline-HILIC	NA	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Glycerophosphocholine-HILIC	1	1	1	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	1	1	0	1	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	NA	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Homoserine-HILIC	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	0	1	2	1	1	1	0	0	1	0	0	NA	NA	NA	1	1	1	1	1	1	0	0	0	NA	NA	NA	1	1	0	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	0	0	1	1	0	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	0	0	0	0	0	0	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Methionine Sulfoxide-HILIC	0	0	0	1	1	1	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N-Acetyl-Lysine-HILIC	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	0	1	0	0	0	0	1	1	1	NA	NA	NA	1	1	1	1	1	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	1	1	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	1	1	1	1	1	1	NA	NA	NA	1	1	1	1	1	1	1	1	0	0	0	NA	NA	NA	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Ornithine-HILIC	1	1	1	NA	NA	NA	NA	NA	NA	1	1	1	1	1	0	1	1	1	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	NA	1	1	1	0	1	0	1	1	1	1	1	1	NA	NA	NA	1	1	1	1	1	NA	NA	NA	0	0	0	0	0	0	1	1	1	0	0	0	1	1	1	0	0	0	0	0	0	1	1	1	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Propionyl-L-carnitine-HILIC	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	0	0	0	0	0	0	0	0	NA	NA	NA	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	1	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Proline Betaine-HILIC	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	0	0	1	0	0	0	1	1	0	1	1	0	0	0	0	0	1	1	0	1	0	0	0	0	0	0	0	0	0	NA	NA	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	0	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Trigonelline-HILIC	1	1	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	0	0	0	1	1	1	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	NA	1	1	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	1	1	1	NA	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula
Beta-Glutamic Acid-HILIC	C5H9NO4
DMS-Acetate-HILIC	C4H9O2S
Gonyol-HILIC	C7H14O3S
Homarine-HILIC	C7H7NO2
Acetyl-L-Carnitine-HILIC	C9H17NO4
Argininosuccinic Acid-HILIC	C10H18N4O6
Carnitine-HILIC	C7H15NO3
Citrulline-HILIC	C6H13N3O3
Glycerophosphocholine-HILIC	C8H21NO6P
Homoserine-HILIC	C4H9NO3
Methionine Sulfoxide-HILIC	C5H11NO3S
N-Acetyl-Lysine-HILIC	C8H16N2O3
Ornithine-HILIC	C5H12N2O2
Propionyl-L-carnitine-HILIC	C10H19NO4
Proline Betaine-HILIC	C7H13NO2
Trigonelline-HILIC	C7H7NO2
METABOLITES_END
#END