#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