#METABOLOMICS WORKBENCH bpdurham_20211210_113927 DATATRACK_ID:2977 STUDY_ID:ST002159 ANALYSIS_ID:AN003535 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               	Waters Xevo-TQ-S
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
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	180130_Smp_Exp_1	180130_Smp_Exp_2	180130_Smp_Exp_3	180130_Blk_MediaBlk_1	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_Blk_MediaBlk_LInoSi	180227_Blk_MediaBlk_RAC5	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	170821_Blk_FilterBlk_Tp10	170821_Blk_FilterBlk_Tp28	170821_Blk_FilterBlk_Tp35
Factors	Replicate:1	Replicate:2	Replicate:3	Replicate:1	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:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C	Replicate:A	Replicate:B	Replicate:C
Acetyl CoA 13C2-HILIC	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
Sucrose 13C-HILIC	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
Trehalose 13C-HILIC	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
Isethionic Acid 13C2-HILIC	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
Sulfoacetic Acid 13C2-HILIC	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
Sulfolactic Acid 13C3-HILIC	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
Adenosine Monophosphate 15N5-HILIC	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
Guanosine Monophosphate 15N5-HILIC	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
L-Methionine D3-HILIC	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
L-Cysteic Acid D3-HILIC	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
Succinic Acid D4-HILIC	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
Taurine D4-HILIC	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
DL-Alanine D3-HILIC	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
DL-Histidine 15N-HILIC	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
L-Isoleucine 15N-HILIC	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
DL-Proline D7-HILIC	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
DL-Valine D8-HILIC	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
Thiamine Hydrochloride 13C3	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
Riboflavin-dioxopyrimidine 13C4 15N2	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
Acetyl-L-Carnitine-HILIC	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Argininosuccinic Acid-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Carnitine-HILIC	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Citrulline-HILIC	1	1	1	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Glycerophosphocholine-HILIC	NA	NA	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Homoserine-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	1	1	1	1	1	1	NA	NA	NA
Methionine Sulfoxide-HILIC	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
N-Acetyl-Lysine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Ornithine-HILIC	NA	NA	NA	NA	0	0	0	1	1	1	0	0	0	0	0	0	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Phosphoglyceric Acid-HILIC	1	1	1	NA	NA	NA	NA	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Propionyl-L-carnitine-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Proline Betaine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	1	1	1	1	1	1	NA	NA	NA
Sucrose-HILIC	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	NA	NA	NA	0	0	0	NA	NA	NA
Trigonelline-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Acetyl CoA-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Aconitic Acid-HILIC	1	1	1	NA	NA	NA	NA	1	1	1	NA	NA	NA	NA	NA	NA	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Adenine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Adenosine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Adenosyl Homocysteine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Adenosyl Methionine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
ADP-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Amino Propanesulfonic Acid-HILIC	0	0	0	0	0	0	0	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Aminobutyric Acid-HILIC	NA	NA	NA	NA	1	1	1	NA	NA	NA	1	1	1	NA	NA	NA	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
AMP-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
ATP-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Betaine-HILIC	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	1	1	1	1	1	1	NA	NA	NA
cAMP-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
cGMP-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Chitobiose-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Choline-HILIC	0	0	0	0	NA	NA	NA	0	0	0	1	1	1	1	1	1	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Citric Acid-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	0	0	0	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Cyclic diGMP-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Cystathionine-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Cystine-HILIC	1	1	1	NA	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Cytidine-HILIC	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
DHAP-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
DHPS-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
DMSP-HILIC	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Ectoine-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
FAD-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Fructose-6-Phosphate-HILIC	1	1	1	NA	0	0	0	0	0	0	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Fumaric Acid-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Gluconic Acid-HILIC	0	0	0	0	1	1	1	NA	NA	NA	0	0	0	0	0	0	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Glucose-6-Phosphate-HILIC	1	1	1	NA	0	0	0	0	0	0	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Glucosylglycerol-HILIC	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Glycerol-3-Phosphate-HILIC	1	1	1	NA	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
GMP-HILIC	1	1	1	NA	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Guanine-HILIC	1	1	1	NA	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Guanosine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Hydroxybutyryl CoA-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Hydroxyectoine-HILIC	0	0	0	0	0	0	0	0	0	0	NA	NA	NA	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Hypotaurine-HILIC	0	0	0	0	NA	NA	NA	NA	NA	NA	NA	NA	NA	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Isethionic Acid-HILIC	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Isocitric Acid-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Ketoglutaric Acid-HILIC	1	1	1	NA	NA	NA	NA	0	0	0	NA	NA	NA	0	0	0	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Malic Acid-HILIC	NA	NA	NA	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Methyl Malonyl CoA-HILIC	0	0	0	0	0	0	0	NA	NA	NA	0	0	0	NA	NA	NA	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Methylphosphonic Acid-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
N-Acetyltaurine-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
N-Methyltaurine-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
NAD-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
NADH-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
NADP-HILIC	1	1	1	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Orotic Acid-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Oxalic Acid-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
PEP-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Picolinic Acid-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Propionyl CoA-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Ribose-5-Phosphate-HILIC	1	1	1	NA	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Sarcosine-HILIC	1	1	1	NA	0	0	0	0	0	0	NA	NA	NA	1	1	1	0	0	0	NA	NA	NA	NA	NA	1	1	1	1	1	1	NA	NA	NA
Shikimic Acid-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Succinic Acid-HILIC	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
Succinyl CoA-HILIC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Sulfoacetic Acid-HILIC	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Sulfolactic Acid-HILIC	0	0	0	0	NA	NA	NA	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Taurine-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	0	0	0	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
Thymidine-HILIC	1	1	1	NA	0	0	0	NA	NA	NA	0	0	0	NA	NA	NA	0	0	0	NA	NA	0	0	0	NA	NA	NA	0	0	0	NA	NA	NA
Thymine-HILIC	1	1	1	NA	NA	NA	NA	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
trans-Hydroxylproline-HILIC	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Trehalose-HILIC	0	0	0	0	0	0	0	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	0	0	0	0	0	0	0	0	0	NA	NA	NA
UDP-Glucosamine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
UDP-Glucose-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
Uridine-HILIC	1	1	1	NA	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	NA	NA	1	1	1	1	1	1	1	1	1	NA	NA	NA
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula
Acetyl CoA 13C2-HILIC	C21C(13)2H38N7O17P3S
Acetyl CoA-HILIC	C23H38N7O17P3S
Acetyl-L-Carnitine-HILIC	C9H17NO4
Aconitic Acid-HILIC	C6H6O6
Adenine-HILIC	C5H5N5
Adenosine Monophosphate 15N5-HILIC	C10H13N(15)5O7P
Adenosine-HILIC	C10H13N5O4
Adenosyl Homocysteine-HILIC	C14H20N6O5S
Adenosyl Methionine-HILIC	C15H22N6O5S
ADP-HILIC	C10H15N5O10P2
Amino Propanesulfonic Acid-HILIC	C3H9NO3S
Aminobutyric Acid-HILIC	C4H9NO2
AMP-HILIC	C10H14N5O7P
Argininosuccinic Acid-HILIC	C10H18N4O6
ATP-HILIC	C10H16N5O13P3
Betaine-HILIC	C5H11NO2
cAMP-HILIC	C10H12N5O6P
Carnitine-HILIC	C7H15NO3
cGMP-HILIC	C10H12N5O7P
Chitobiose-HILIC	C16H28N2O11
Choline-HILIC	C5H14NO
Citric Acid-HILIC	C6H8O7
Citrulline-HILIC	C6H13N3O3
Cyclic diGMP-HILIC	C20H24N10O14P2
Cystathionine-HILIC	C7H14N2O4S
Cystine-HILIC	C6H12N2O4S2
Cytidine-HILIC	C9H13N3O5
DHAP-HILIC	C3H7O6P
DHPS-HILIC	C3H8O5S
DL-Alanine D3-HILIC	C3H4D3NO2
DL-Histidine 15N-HILIC	C6H9N3N(15)O2
DL-Proline D7-HILIC	C5H3D7NO2
DL-Valine D8-HILIC	C5H4D8NO2
DMSP-HILIC	C5H10O2S
Ectoine-HILIC	C6H10N2O2
FAD-HILIC	C27H33N9O15P2
Fructose-6-Phosphate-HILIC	C6H13O9P
Fumaric Acid-HILIC	C4H4O4
Gluconic Acid-HILIC	C6H12O7
Glucose-6-Phosphate-HILIC	C6H13O9P
Glucosylglycerol-HILIC	C9H18O8
Glycerol-3-Phosphate-HILIC	C3H9O6P
Glycerophosphocholine-HILIC	C8H21NO6P
GMP-HILIC	C10H14N5O8P
Guanine-HILIC	C5H5N5O
Guanosine Monophosphate 15N5-HILIC	C10H13N(15)5O8P
Guanosine-HILIC	C10H13N5O5
Homoserine-HILIC	C4H9NO3
Hydroxybutyryl CoA-HILIC	C25H42N7O18P3S
Hydroxyectoine-HILIC	C6H10N2O3
Hypotaurine-HILIC	C2H7NO2S
Isethionic Acid 13C2-HILIC	C(13)2H6O4S
Isethionic Acid-HILIC	C2H6O4S
Isocitric Acid-HILIC	C6H8O7
Ketoglutaric Acid-HILIC	C5H6O5
L-Cysteic Acid D3-HILIC	C3D3H4NO5S
L-Isoleucine 15N-HILIC	C6H13N(15)O2
L-Methionine D3-HILIC	C5D3H8NO2S
Malic Acid-HILIC	C4H6O5
Methionine Sulfoxide-HILIC	C5H11NO3S
Methyl Malonyl CoA-HILIC	C25H40N7O19P3S
Methylphosphonic Acid-HILIC	CH5O3P
N-Acetyl-Lysine-HILIC	C8H16N2O3
N-Acetyltaurine-HILIC	C4H9NO4S
N-Methyltaurine-HILIC	C3H9NO3S
NAD-HILIC	C21H27N7O14P2
NADH-HILIC	C21H27N7O14P2
NADP-HILIC	C21H29N7O17P3
Ornithine-HILIC	C5H12N2O2
Orotic Acid-HILIC	C5H4N2O4
Oxalic Acid-HILIC	C2H2O4
PEP-HILIC	C3H5O6P
Phosphoglyceric Acid-HILIC	C3H7O7P
Picolinic Acid-HILIC	C6H5NO2
Proline Betaine-HILIC	C7H13NO2
Propionyl CoA-HILIC	C24H40N7O17P3S
Propionyl-L-carnitine-HILIC	C10H19NO4
Riboflavin-dioxopyrimidine 13C4 15N2	C(13)4C13H20N(15)2N2O6
Ribose-5-Phosphate-HILIC	C5H11O8P
Sarcosine-HILIC	C3H7NO2
Shikimic Acid-HILIC	C7H10O5
Succinic Acid D4-HILIC	C4D4H2O4
Succinic Acid-HILIC	C4H6O4
Succinyl CoA-HILIC	C25H40N7O19P3S
Sucrose 13C-HILIC	C(13)12H22O11
Sucrose-HILIC	C12H22O11
Sulfoacetic Acid 13C2-HILIC	C(13)2H4O5S
Sulfoacetic Acid-HILIC	C2H4O5S
Sulfolactic Acid 13C3-HILIC	C(13)2H5O4S
Sulfolactic Acid-HILIC	C3H6O6S
Taurine D4-HILIC	C2D4H3NO3S
Taurine-HILIC	C2H7NO3S
Thiamine Hydrochloride 13C3	C(13)4C8H17N4OS
Thymidine-HILIC	C10H14N2O5
Thymine-HILIC	C5H6N2O2
trans-Hydroxylproline-HILIC	C5H9NO3
Trehalose 13C-HILIC	C(13)12H22O11
Trehalose-HILIC	C12H22O11
Trigonelline-HILIC	C7H7NO2
UDP-Glucosamine-HILIC	C17H27N3O17P2
UDP-Glucose-HILIC	C15H24N2O17P2
Uridine-HILIC	C9H12N2O6
METABOLITES_END
#END