#METABOLOMICS WORKBENCH hmdawson_20230327_153557 DATATRACK_ID:3822 STUDY_ID:ST002539 ANALYSIS_ID:AN004181 PROJECT_ID:PR001635
VERSION             	1
CREATED_ON             	April 4, 2023, 3:19 pm
#PROJECT
PR:PROJECT_TITLE                 	Microbial metabolomic responses to changes in temperature and salinity along the
PR:PROJECT_TITLE                 	western Antarctic Peninsula.
PR:PROJECT_TYPE                  	Marine Metabolomics
PR:PROJECT_SUMMARY               	Seasonal cycles within the marginal ice zones in polar regions include large
PR:PROJECT_SUMMARY               	shifts in temperature and salinity that strongly influence microbial abundance
PR:PROJECT_SUMMARY               	and physiology. However, the combined effects of concurrent temperature and
PR:PROJECT_SUMMARY               	salinity change on microbial community structure and biochemical composition
PR:PROJECT_SUMMARY               	during transitions between seawater and sea ice are not well understood. Coastal
PR:PROJECT_SUMMARY               	marine communities along the western Antarctic Peninsula were sampled and
PR:PROJECT_SUMMARY               	surface seawater was incubated at combinations of temperature and salinity
PR:PROJECT_SUMMARY               	mimicking the formation (cold, salty) and melting (warm, fresh) of sea ice to
PR:PROJECT_SUMMARY               	evaluate how these factors may shape community composition and particulate
PR:PROJECT_SUMMARY               	metabolite pools during seasonal transitions. Bacterial and algal community
PR:PROJECT_SUMMARY               	structures were tightly coupled to each other and distinct across sea-ice,
PR:PROJECT_SUMMARY               	seawater, and sea-ice-meltwater field samples, with unique metabolite profiles
PR:PROJECT_SUMMARY               	in each habitat. During short-term (approximately 10-day) incubations of
PR:PROJECT_SUMMARY               	seawater microbial communities under different temperature and salinity
PR:PROJECT_SUMMARY               	conditions, community compositions changed minimally while metabolite pools
PR:PROJECT_SUMMARY               	shifted greatly, strongly accumulating compatible solutes like proline and
PR:PROJECT_SUMMARY               	glycine betaine under cold and salty conditions. Lower salinities reduced total
PR:PROJECT_SUMMARY               	metabolite concentrations in particulate matter, which may indicate a release of
PR:PROJECT_SUMMARY               	metabolites into the labile dissolved organic matter pool. Low salinity also
PR:PROJECT_SUMMARY               	increased acylcarnitine concentrations in particulate matter, suggesting a
PR:PROJECT_SUMMARY               	potential for fatty acid degradation and reduced nutritional value at the base
PR:PROJECT_SUMMARY               	of the food web during freshening. Our findings have consequences for food web
PR:PROJECT_SUMMARY               	dynamics, microbial interactions, and carbon cycling as polar regions undergo
PR:PROJECT_SUMMARY               	rapid climate change.
PR:INSTITUTE                     	University of Washington, School of Oceanography
PR:DEPARTMENT                    	School of Oceanography
PR:LABORATORY                    	Young Lab
PR:LAST_NAME                     	Dawson
PR:FIRST_NAME                    	Hannah
PR:ADDRESS                       	1501 NE Boat St, Seattle, WA, 98195, USA
PR:EMAIL                         	hmdawson@uw.edu
PR:PHONE                         	5404547754
PR:FUNDING_SOURCE                	National Science Foundation
PR:PUBLICATIONS                  	Dawson et al., in review ISME Journal 2023
#STUDY
ST:STUDY_TITLE                   	Microbial metabolomic responses to changes in temperature and salinity along the
ST:STUDY_TITLE                   	western Antarctic Peninsula.
ST:STUDY_TYPE                    	Study of particulate metabolites in phytoplankton and sea-ice algae along the
ST:STUDY_TYPE                    	Western Antarctic Peninsula
ST:STUDY_SUMMARY                 	Seasonal cycles within the marginal ice zones in polar regions include large
ST:STUDY_SUMMARY                 	shifts in temperature and salinity that strongly influence microbial abundance
ST:STUDY_SUMMARY                 	and physiology. However, the combined effects of concurrent temperature and
ST:STUDY_SUMMARY                 	salinity change on microbial community structure and biochemical composition
ST:STUDY_SUMMARY                 	during transitions between seawater and sea ice are not well understood. Coastal
ST:STUDY_SUMMARY                 	marine communities along the western Antarctic Peninsula were sampled and
ST:STUDY_SUMMARY                 	surface seawater was incubated at combinations of temperature and salinity
ST:STUDY_SUMMARY                 	mimicking the formation (cold, salty) and melting (warm, fresh) of sea ice to
ST:STUDY_SUMMARY                 	evaluate how these factors may shape community composition and particulate
ST:STUDY_SUMMARY                 	metabolite pools during seasonal transitions. Bacterial and algal community
ST:STUDY_SUMMARY                 	structures were tightly coupled to each other and distinct across sea-ice,
ST:STUDY_SUMMARY                 	seawater, and sea-ice-meltwater field samples, with unique metabolite profiles
ST:STUDY_SUMMARY                 	in each habitat. During short-term (approximately 10-day) incubations of
ST:STUDY_SUMMARY                 	seawater microbial communities under different temperature and salinity
ST:STUDY_SUMMARY                 	conditions, community compositions changed minimally while metabolite pools
ST:STUDY_SUMMARY                 	shifted greatly, strongly accumulating compatible solutes like proline and
ST:STUDY_SUMMARY                 	glycine betaine under cold and salty conditions. Lower salinities reduced total
ST:STUDY_SUMMARY                 	metabolite concentrations in particulate matter, which may indicate a release of
ST:STUDY_SUMMARY                 	metabolites into the labile dissolved organic matter pool. Low salinity also
ST:STUDY_SUMMARY                 	increased acylcarnitine concentrations in particulate matter, suggesting a
ST:STUDY_SUMMARY                 	potential for fatty acid degradation and reduced nutritional value at the base
ST:STUDY_SUMMARY                 	of the food web during freshening. Our findings have consequences for food web
ST:STUDY_SUMMARY                 	dynamics, microbial interactions, and carbon cycling as polar regions undergo
ST:STUDY_SUMMARY                 	rapid climate change.
ST:INSTITUTE                     	University of Washington, School of Oceanography
ST:DEPARTMENT                    	School of Oceanography
ST:LABORATORY                    	Young Lab
ST:LAST_NAME                     	Dawson
ST:FIRST_NAME                    	Hannah
ST:ADDRESS                       	1501 NE Boat St, Seattle, WA, 98195, USA
ST:EMAIL                         	hmdawson@uw.edu
ST:PHONE                         	5404547754
#SUBJECT
SU:SUBJECT_TYPE                  	Water sample
#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           	-	Blk_FilterBlk20_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.45	RAW_FILE_NAME=200821_Smp_FilterBlk20_A 200821_Smp_FilterBlk20_A 200825_Smp_FilterBlk20_A 200827_Smp_FilterBlk20-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlk35_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.46	RAW_FILE_NAME=200821_Smp_FilterBlk35_A 200821_Smp_FilterBlk35_A 200825_Smp_FilterBlk35_A 200827_Smp_FilterBlk35-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlk50_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.44	RAW_FILE_NAME=200821_Smp_FilterBlk50_A 200821_Smp_FilterBlk50_A 200825_Smp_FilterBlk50_A 200827_Smp_FilterBlk50-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB2_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.96	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB2_A 200821_Smp_FilterBlkFSWB2_A 200825_Smp_FilterBlkFSWB2_A 200827_Smp_FilterBlkFSWB2-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB2_B	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.055	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB2_B 200821_Smp_FilterBlkFSWB2_B 200825_Smp_FilterBlkFSWB2_B 200827_Smp_FilterBlkFSWB2-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB2_C	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.81	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB2_C 200821_Smp_FilterBlkFSWB2_C 200825_Smp_FilterBlkFSWB2_C 200827_Smp_FilterBlkFSWB2-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB3_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.775	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB3_A 200821_Smp_FilterBlkFSWB3_A 200825_Smp_FilterBlkFSWB3_A 200827_Smp_FilterBlkFSWB3-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB3_B	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.91	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB3_B 200821_Smp_FilterBlkFSWB3_B 200825_Smp_FilterBlkFSWB3_B 200827_Smp_FilterBlkFSWB3-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB3_C	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.895	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB3_C 200821_Smp_FilterBlkFSWB3_C 200825_Smp_FilterBlkFSWB3_C 200827_Smp_FilterBlkFSWB3-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB5_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.975	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB5_A 200821_Smp_FilterBlkFSWB5_A 200825_Smp_FilterBlkFSWB5_A 200827_Smp_FilterBlkFSWB5-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB5_B	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.15	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB5_B 200821_Smp_FilterBlkFSWB5_B 200825_Smp_FilterBlkFSWB5_B 200827_Smp_FilterBlkFSWB5-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWB5_C	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.42	RAW_FILE_NAME=200821_Smp_FilterBlkFSWB5_C 200821_Smp_FilterBlkFSWB5_C 200825_Smp_FilterBlkFSWB5_C 200827_Smp_FilterBlkFSWB5-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Blk_FilterBlkFSWEvX_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1	RAW_FILE_NAME=200821_Smp_FilterBlkFSWEvX_A 200821_Smp_FilterBlkFSWEvX_A 200825_Smp_FilterBlkFSWEvX_A 200827_Smp_FilterBlkFSWEvX-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Full1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full1 200821_Poo_TruePooAnt18_Full1 200825_Poo_TruePooAnt18_Full1 200827_Poo_TruePooAnt18_Full-neg1
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Full2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full2 200821_Poo_TruePooAnt18_Full2 200825_Poo_TruePooAnt18_Full2 200827_Poo_TruePooAnt18_Full-neg2
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Full3	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full3 200821_Poo_TruePooAnt18_Full3 200825_Poo_TruePooAnt18_Full3 200827_Poo_TruePooAnt18_Full-neg3
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Full3a	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full3a 200821_Poo_TruePooAnt18_Full3a
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Full4	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Full4 200821_Poo_TruePooAnt18_Full4 200825_Poo_TruePooAnt18_Full4 200827_Poo_TruePooAnt18_Full-neg4
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Half1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half1 200821_Poo_TruePooAnt18_Half1 200825_Poo_TruePooAnt18_Half1 200827_Poo_TruePooAnt18_Half-neg1
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Half2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half2 200821_Poo_TruePooAnt18_Half2 200825_Poo_TruePooAnt18_Half2 200827_Poo_TruePooAnt18_Half-neg2
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Half3	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half3 200821_Poo_TruePooAnt18_Half3 200825_Poo_TruePooAnt18_Half3 200827_Poo_TruePooAnt18_Half-neg3
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Half3a	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half3a 200821_Poo_TruePooAnt18_Half3a
SUBJECT_SAMPLE_FACTORS           	-	Poo_TruePooAnt18_Half4	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Poo_TruePooAnt18_Half4 200821_Poo_TruePooAnt18_Half4 200825_Poo_TruePooAnt18_Half4 200827_Poo_TruePooAnt18_Half-neg4
SUBJECT_SAMPLE_FACTORS           	-	Meltwater_T-S_A	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6	RAW_FILE_NAME=200821_Smp_20ppt3C_A 200821_Smp_20ppt3C_A 200825_Smp_20ppt3C_A 200827_Smp_20ppt3C-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Meltwater_T-S_B	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62	RAW_FILE_NAME=200821_Smp_20ppt3C_B 200821_Smp_20ppt3C_B 200825_Smp_20ppt3C_B 200827_Smp_20ppt3C-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Meltwater_T-S_C	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6	RAW_FILE_NAME=200821_Smp_20ppt3C_C 200821_Smp_20ppt3C_C 200825_Smp_20ppt3C_C 200827_Smp_20ppt3C-neg_C
SUBJECT_SAMPLE_FACTORS           	-	SW_T-S_A	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62	RAW_FILE_NAME=200821_Smp_35ppt0C_A 200821_Smp_35ppt0C_A 200825_Smp_35ppt0C_A 200827_Smp_35ppt0C-neg_A
SUBJECT_SAMPLE_FACTORS           	-	SW_T-S_B	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62	RAW_FILE_NAME=200821_Smp_35ppt0C_B 200821_Smp_35ppt0C_B 200825_Smp_35ppt0C_B 200827_Smp_35ppt0C-neg_B
SUBJECT_SAMPLE_FACTORS           	-	SW_T-S_C	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.78	RAW_FILE_NAME=200821_Smp_35ppt0C_C 200821_Smp_35ppt0C_C 200825_Smp_35ppt0C_C 200827_Smp_35ppt0C-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_T-S_A	Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.44	RAW_FILE_NAME=200821_Smp_50ppt-3C_A 200821_Smp_50ppt-3C_A 200825_Smp_50ppt-3C_A 200827_Smp_50ppt-3C-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_T-S_B	Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.58	RAW_FILE_NAME=200821_Smp_50ppt-3C_B 200821_Smp_50ppt-3C_B 200825_Smp_50ppt-3C_B 200827_Smp_50ppt-3C-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_T-S_C	Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.5	RAW_FILE_NAME=200821_Smp_50ppt-3C_C 200821_Smp_50ppt-3C_C 200825_Smp_50ppt-3C_C 200827_Smp_50ppt-3C-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Smp_Ev15SW_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:3.6	RAW_FILE_NAME=200821_Smp_Ev15SW_A 200821_Smp_Ev15SW_A 200825_Smp_Ev15SW_A 200827_Smp_Ev15SW-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_1_A	Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.25	RAW_FILE_NAME=200821_Smp_Ev32Core_A 200821_Smp_Ev32Core_A 200825_Smp_Ev32Core_A 200827_Smp_Ev32Core-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_1_B	Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5	RAW_FILE_NAME=200821_Smp_Ev32Core_B 200821_Smp_Ev32Core_B 200825_Smp_Ev32Core_B 200827_Smp_Ev32Core-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_1_C	Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5	RAW_FILE_NAME=200821_Smp_Ev32Core_C 200821_Smp_Ev32Core_C 200825_Smp_Ev32Core_C 200827_Smp_Ev32Core-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_3	Sampling_Date:11/14/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Smp_Ev37Core_A 200821_Smp_Ev37Core_A 200825_Smp_Ev37Core_A 200827_Smp_Ev37Core-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Smp_Ev51Slush_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.2	RAW_FILE_NAME=200821_Smp_Ev51Slush_A 200821_Smp_Ev51Slush_A 200825_Smp_Ev51Slush_A 200827_Smp_Ev51Slush-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Smp_Ev60SW_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:3	RAW_FILE_NAME=200821_Smp_Ev60SW_A 200821_Smp_Ev60SW_A 200825_Smp_Ev60SW_A 200827_Smp_Ev60SW-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Sea ice_2	Sampling_Date:11/20/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.62	RAW_FILE_NAME=200821_Smp_EvXCore_A 200821_Smp_EvXCore_A 200825_Smp_EvXCore_A 200827_Smp_EvXCore-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Smp_EvXSW_A	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:1.99	RAW_FILE_NAME=200821_Smp_EvXSW_A 200821_Smp_EvXSW_A 200825_Smp_EvXSW_A 200827_Smp_EvXSW-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Meltwater_A	Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:0.725	RAW_FILE_NAME=200821_Smp_Hero1_A 200821_Smp_Hero1_A 200825_Smp_Hero1_A 200827_Smp_Hero1-neg_A
SUBJECT_SAMPLE_FACTORS           	-	Meltwater_B	Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.105	RAW_FILE_NAME=200821_Smp_Hero1_B 200821_Smp_Hero1_B 200825_Smp_Hero1_B 200827_Smp_Hero1-neg_B
SUBJECT_SAMPLE_FACTORS           	-	Meltwater_C	Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.02	RAW_FILE_NAME=200821_Smp_Hero1_C 200821_Smp_Hero1_C 200825_Smp_Hero1_C 200827_Smp_Hero1-neg_C
SUBJECT_SAMPLE_FACTORS           	-	SW_08_A	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.1	RAW_FILE_NAME=200821_Smp_StaB1_A 200821_Smp_StaB1_A 200825_Smp_StaB1_A 200827_Smp_StaB1-neg_A
SUBJECT_SAMPLE_FACTORS           	-	SW_08_B	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.3	RAW_FILE_NAME=200821_Smp_StaB1_B 200821_Smp_StaB1_B 200825_Smp_StaB1_B 200827_Smp_StaB1-neg_B
SUBJECT_SAMPLE_FACTORS           	-	SW_08_C	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3	RAW_FILE_NAME=200821_Smp_StaB1_C 200821_Smp_StaB1_C 200825_Smp_StaB1_C 200827_Smp_StaB1-neg_C
SUBJECT_SAMPLE_FACTORS           	-	SW_08_D	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.205	RAW_FILE_NAME=200821_Smp_StaB1.D 200821_Smp_StaB1.D 200825_Smp_StaB1.D 200827_Smp_StaB1-neg_D
SUBJECT_SAMPLE_FACTORS           	-	SW_08_E	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.54	RAW_FILE_NAME=200821_Smp_StaB1_E 200821_Smp_StaB1_E 200825_Smp_StaB1_E 200827_Smp_StaB1-neg_E
SUBJECT_SAMPLE_FACTORS           	-	SW_12_A	Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.25	RAW_FILE_NAME=200821_Smp_StaB2_A 200821_Smp_StaB2_A 200825_Smp_StaB2_A 200827_Smp_StaB2-neg_A
SUBJECT_SAMPLE_FACTORS           	-	SW_12_B	Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.75	RAW_FILE_NAME=200821_Smp_StaB2_B 200821_Smp_StaB2_B 200825_Smp_StaB2_B 200827_Smp_StaB2-neg_B
SUBJECT_SAMPLE_FACTORS           	-	SW_12_C	Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.9	RAW_FILE_NAME=200821_Smp_StaB2_C 200821_Smp_StaB2_C 200825_Smp_StaB2_C 200827_Smp_StaB2-neg_C
SUBJECT_SAMPLE_FACTORS           	-	SW_15_A	Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.2	RAW_FILE_NAME=200821_Smp_StaB3_A 200821_Smp_StaB3_A 200825_Smp_StaB3_A 200827_Smp_StaB3-neg_A
SUBJECT_SAMPLE_FACTORS           	-	SW_15_B	Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.04	RAW_FILE_NAME=200821_Smp_StaB3_B 200821_Smp_StaB3_B 200825_Smp_StaB3_B 200827_Smp_StaB3-neg_B
SUBJECT_SAMPLE_FACTORS           	-	SW_15_C	Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.095	RAW_FILE_NAME=200821_Smp_StaB3_C 200821_Smp_StaB3_C 200825_Smp_StaB3_C 200827_Smp_StaB3-neg_C
SUBJECT_SAMPLE_FACTORS           	-	SW_17_A	Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325	RAW_FILE_NAME=200821_Smp_StaB4_A 200821_Smp_StaB4_A 200825_Smp_StaB4_A 200827_Smp_StaB4-neg_A
SUBJECT_SAMPLE_FACTORS           	-	SW_17_B	Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325	RAW_FILE_NAME=200821_Smp_StaB4_B 200821_Smp_StaB4_B 200825_Smp_StaB4_B 200827_Smp_StaB4-neg_B
SUBJECT_SAMPLE_FACTORS           	-	SW_17_C	Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.64	RAW_FILE_NAME=200821_Smp_StaB4_C 200821_Smp_StaB4_C 200825_Smp_StaB4_C 200827_Smp_StaB4-neg_C
SUBJECT_SAMPLE_FACTORS           	-	SW_19_A	Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.04	RAW_FILE_NAME=200821_Smp_StaB5_A 200821_Smp_StaB5_A 200825_Smp_StaB5_A 200827_Smp_StaB5-neg_A
SUBJECT_SAMPLE_FACTORS           	-	SW_19_B	Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.15	RAW_FILE_NAME=200821_Smp_StaB5_B 200821_Smp_StaB5_B 200825_Smp_StaB5_B 200827_Smp_StaB5-neg_B
SUBJECT_SAMPLE_FACTORS           	-	SW_19_C	Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.5	RAW_FILE_NAME=200821_Smp_StaB5_C 200821_Smp_StaB5_C 200825_Smp_StaB5_C 200827_Smp_StaB5-neg_C
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix1InH2O_1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix1InH2O_1 200821_Std_4uMStdsMix1InH2O_1 200825_Std_4uMStdsMix1InH2O_1 200827_Std_OrganicStdsInSolvent_neg1
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix1InH2O_2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix1InH2O_2 200821_Std_4uMStdsMix1InH2O_2 200825_Std_4uMStdsMix1InH2O_2 200827_Std_OrganicStdsInSolvent_neg2
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix1InMatrix_1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix1InMatrix_1 200821_Std_4uMStdsMix1InMatrix_1 200825_Std_4uMStdsMix1InMatrix_1 200827_Std_OrganicStdsInMatrix_neg1
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix1InMatrix_2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix1InMatrix_2 200821_Std_4uMStdsMix1InMatrix_2 200825_Std_4uMStdsMix1InMatrix_2 200827_Std_OrganicStdsInMatrix_neg2
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix2InH2O_1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix2InH2O_1 200821_Std_4uMStdsMix2InH2O_1 200825_Std_4uMStdsMix2InH2O_1
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix2InH2O_2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix2InH2O_2 200821_Std_4uMStdsMix2InH2O_2 200825_Std_4uMStdsMix2InH2O_2
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix2InMatrix_1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix2InMatrix_1 200821_Std_4uMStdsMix2InMatrix_1 200825_Std_4uMStdsMix2InMatrix_1
SUBJECT_SAMPLE_FACTORS           	-	Std_4uMStdsMix2InMatrix_2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_4uMStdsMix2InMatrix_2 200821_Std_4uMStdsMix2InMatrix_2 200825_Std_4uMStdsMix2InMatrix_2
SUBJECT_SAMPLE_FACTORS           	-	Std_H2OinMatrix_1	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_H2OinMatrix_1 200821_Std_H2OinMatrix_1 200825_Std_H2OinMatrix_1 200827_Std_SolventInMatrix_1
SUBJECT_SAMPLE_FACTORS           	-	Std_H2OinMatrix_2	Sampling_Date:NA | Latitude:NA | Longitude:NA | sample_vol_filtered_L:NA	RAW_FILE_NAME=200821_Std_H2OinMatrix_2 200821_Std_H2OinMatrix_2 200825_Std_H2OinMatrix_2 200827_Std_SolventInMatrix_2
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples for particulate metabolites from cruise B234P were collected from Palmer
CO:COLLECTION_SUMMARY            	Station from November 5 to November 21 2018, all at <1 m. At each sampling date,
CO:COLLECTION_SUMMARY            	triplicate filters were collected using polycarbonate carboys. For sea-ice
CO:COLLECTION_SUMMARY            	cores, the bottom 5-cm sections were placed in polycarbonate tubs and allowed to
CO:COLLECTION_SUMMARY            	melt at 4°C into filtered seawater before collection. Samples (~0.2-3L) were
CO:COLLECTION_SUMMARY            	collected into polycarbonate carboys, filtered onto 147 mm 0.2 μm PTFE filters
CO:COLLECTION_SUMMARY            	using peristaltic pumps, polycarbonate filter holders, and Masterflex PharMed
CO:COLLECTION_SUMMARY            	BPT tubing (Cole-Parmer). Filters were flash frozen in liquid nitrogen and
CO:COLLECTION_SUMMARY            	stored at -80°C until extraction. Blank PTFE filters were extracted alongside
CO:COLLECTION_SUMMARY            	samples as methodological blanks.
CO:SAMPLE_TYPE                   	Suspended Marine Particulate Matter
CO:STORAGE_CONDITIONS            	Described in summary
#TREATMENT
TR:TREATMENT_SUMMARY             	On 12th November 2018 (sample SW_12), additional seawater was collected for
TR:TREATMENT_SUMMARY             	incubation experiments that simulated temperature(T)-salinity(S) conditions of
TR:TREATMENT_SUMMARY             	sea-ice meltwater (3˚C and salinity 21, designated Meltwater_T-S), ambient
TR:TREATMENT_SUMMARY             	seawater (0˚C and salinity 35, SW_T-S), and sea ice (3˚C and salinity 52, Sea
TR:TREATMENT_SUMMARY             	ice_T-S) in triplicate. All other samples received no treatment and were samples
TR:TREATMENT_SUMMARY             	of the natural marine microbial population in the surface ocean and sea ice
TR:TREATMENT_SUMMARY             	along the western Antarctic Peninsula.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Each sample was extracted using a modified Bligh-Dyer extraction. Briefly,
SP:SAMPLEPREP_SUMMARY            	filters were put into 15 mL teflon centrifuge tubes containing a mixture of 100
SP:SAMPLEPREP_SUMMARY            	µm and 400 µm silica beads. Heavy isotope-labeled internal standards were
SP:SAMPLEPREP_SUMMARY            	added along with ~2 mL of cold aqueous solvent (50:50 methanol:water) and ~3 mL
SP:SAMPLEPREP_SUMMARY            	of cold organic solvent (dichloromethane). The samples were shaken on a
SP:SAMPLEPREP_SUMMARY            	FastPrep-24 Homogenizer for 30 seconds and chilled in a -20 °C freezer
SP:SAMPLEPREP_SUMMARY            	repeatedly for three cycles of bead-beating and a total of 30 minutes of
SP:SAMPLEPREP_SUMMARY            	chilling. The organic and aqueous layers were separated by spinning samples in a
SP:SAMPLEPREP_SUMMARY            	centrifuge at 4,300 rpm for 2 minutes at 4 °C. The aqueous layer was removed to
SP:SAMPLEPREP_SUMMARY            	a new glass centrifuge tube. The remaining organic fraction was rinsed three
SP:SAMPLEPREP_SUMMARY            	more times with additions of 1 to 2 mL of 50:50 methanol:water. All aqueous
SP:SAMPLEPREP_SUMMARY            	rinses were combined for each sample and dried down under N2 gas. The remaining
SP:SAMPLEPREP_SUMMARY            	organic layer was transferred into a clean glass centrifuge tube and the
SP:SAMPLEPREP_SUMMARY            	remaining bead beating tube was rinsed two more times with cold organic solvent.
SP:SAMPLEPREP_SUMMARY            	The combined organic rinses were centrifuged, transferred to a new tube, and
SP:SAMPLEPREP_SUMMARY            	dried under N2 gas. Dried aqueous fractions were re-dissolved in 380 µL of
SP:SAMPLEPREP_SUMMARY            	water. Dried organic fractions were re-dissolved in 380 µL of 1:1
SP:SAMPLEPREP_SUMMARY            	water:acetonitrile. 20 µL of isotope-labeled injection standards in water were
SP:SAMPLEPREP_SUMMARY            	added to both fractions. Blank filters were extracted alongside samples as
SP:SAMPLEPREP_SUMMARY            	methodological blanks.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	Bligh-Dyer
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	See attached summary.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	10mM ammonium carbonate;85% water/15% acetonitrile
CH:SOLVENT_B                     	10mM ammonium carbonate;85% acetonitrile/15% water
CH:FLOW_GRADIENT                 	100% B for 2 minutes, ramped to 64% A over 18 minutes, ramped up to 100% A over
CH:FLOW_GRADIENT                 	1 minute, held at 100% A for 7 minutes, and equilibrated at 100% B for 22
CH:FLOW_GRADIENT                 	minutes (total time is 50 minutes)
CH:FLOW_RATE                     	0.15 mL/min
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	Ingalls_Metabolomics_MS_PalmerStation.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                   	See protocol.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Estimated metabolite carbon concentration (nmol C per L)
MS_METABOLITE_DATA_START
Samples	Meltwater_A	Meltwater_B	Meltwater_C	Meltwater_T-S_A	Meltwater_T-S_B	Meltwater_T-S_C	Sea ice_1_A	Sea ice_1_B	Sea ice_1_C	Sea ice_2	Sea ice_T-S_A	Sea ice_T-S_B	Sea ice_T-S_C	SW_08_A	SW_08_B	SW_08_C	SW_12_A	SW_12_B	SW_12_C	SW_15_A	SW_15_B	SW_15_C	SW_17_A	SW_17_B	SW_17_C	SW_19_A	SW_19_B	SW_19_C	SW_T-S_A	SW_T-S_B	SW_T-S_C
Factors	Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:0.725	Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.105	Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.02	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6	Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.25	Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5	Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5	Sampling_Date:11/20/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.62	Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.44	Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.58	Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.5	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.1	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.3	Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3	Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.25	Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.75	Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.9	Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.2	Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.04	Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.095	Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325	Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325	Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.64	Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.04	Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.15	Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.5	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62	Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.78
(3-Carboxypropyl)trimethylammonium (TMAB)	0.073917066	0.130707061	0.1368709	0.290517813	0.317096621	0.247110117	7.764328225	1.795797559	0.788759343	2.114650825	0.19680565	0.171845106	0.316135107	0.116054097	0.090290083	0.143453382	0.177198612	0.112410315	0.158492079	0.17470385	0.140866896	0.168749129	0.217936675	0.194725499	0.235915716	0.23483113	0.35331678	0.23487027	0.321711185	0.284995941	0.331398
(Iso)leucine	2.642529555	1.820735468	1.465353058	2.009312875	2.310768162	2.866013356	129.0055607	6.727753069	6.948225912	40.27652244	4.269207708	3.765597141	3.741502447	0.526108546	0.561608367	0.540231516	0.826699567	0.631880431	1.033807405	0.849193632	1.011774825	0.978930142	7.366194653	2.063506211	7.025510939	17.08911982	2.271116119	15.284971	35.19003057	33.67370025	38.82030375
4-Hydroxyisoleucine	1.978033313	1.212451357	1.326963169	0.756484817	0.76417539	0.716293259	20.05504281	2.677262265	2.433265839	12.31746383	2.27289402	2.861425808	4.489507018	0.447199774	0.474278591	0.431952441	0.765005568	0.433593814	0.710047172	0.603428541	0.63767649	0.604346317	2.202047647	1.786476133	2.244300111	1.737484044	1.671673976	0.940946838	2.954792779	2.637386783	3.057595529
6-Methyladenine	0.001880154	0.00131171	0.001128835	0.003741065	0.004310604	0.004555509	0.009550082	0.003986542	0.012749274	0.016695035	0.00710309	0.007360099	0.002063968	0.000529648	0.002370402	0.001069061	0.002027042	0.001581982	0.001153383	0.001716737	0.002038451	0.002171082	0.004717711	0.002026728	0.003021315	0.0023562	0.00498273	0.003406085	0.010024641	0.012660554	0.007996273
Acetyl-L-carnitine	0.115900325	0.224556951	0.212220124	2.121458005	2.404632469	2.039795249	5.969363358	1.98268802	1.184429003	2.178486165	0.329472012	0.282561506	0.498435677	0.130101048	0.090238989	0.141949	0.19098161	0.137836529	0.225421603	0.223940744	0.209431102	0.218388164	0.421636414	0.422598843	0.360769352	0.334715999	0.356061104	0.412433818	1.652902511	0.998785879	1.450061182
Adenine	0.648013247	0.558282066	0.640362684	1.970477924	1.347817282	1.167857719	15.17591828	3.709952273	2.66846254	3.316654129	0.660926559	0.644941566	0.949645816	0.118125876	0.287029892	0.155005333	0.328066241	0.145535058	0.172232723	0.218609613	0.33515835	0.213467435	0.359776523	0.235452681	0.232731764	1.254269849	0.72534966	0.463312842	1.561828189	2.551360795	1.70364655
Adenosine	0.639466844	0.737426633	0.834669609	19.21417098	20.25671191	13.55679191	93.43615782	19.95236584	10.74171351	32.06231367	8.477559584	8.227926853	9.236597013	0.247371525	0.36527949	0.408605494	0.894038848	0.65475416	0.838964233	0.819472101	1.227540675	1.126352616	2.052141835	1.567348361	1.49632857	2.247219542	1.236254819	1.295796443	8.483334126	8.808627494	6.190624069
Adenosyl Homocysteine	0.009987175	0.004975285	0.006034334	0.760339069	1.637241409	1.67918739	0.447238485	2.48E-05	2.22E-05	2.08E-05	0.142877613	0.217943693	0.183394635	0.012978343	0.010593626	0.016307689	0.054122318	0.02049931	0.068305045	0.064594854	0.071727835	0.05410977	0.081673925	0.211772251	0.06670252	0.012207154	0.038327275	0.04665189	1.429961916	0.86397752	0.543062317
Alanine	1.743229311	3.600801598	3.010898653	127.4350282	127.4300316	125.6540337	159.6460095	25.70446765	13.8852474	46.96115269	133.8632781	109.8329424	195.5072047	18.99610726	19.72900832	24.66562073	49.44339891	31.15843857	53.70321683	48.89975317	72.81206433	75.49347239	126.8183826	128.910365	114.1183323	109.2363389	122.7738574	133.3450822	508.31221	476.2382684	683.2965028
Anserine	0.04453682	0.029220991	0.031656073	0.036702624	0.031826449	0.011275291	0.102868615	0.025173052	0.025241625	0.008104869	0.008837162	0.006704054	0.007776703	0.010415869	0.009784604	0.010763065	0.014350753	0.011741525	0.016994313	0.022045083	0.023774109	0.023149968	0.007041305	0.007041305	0.005688859	0.008970893	0.008112808	0.006219819	0.009399543	0.009399543	0.007471432
Arginine	2.043049946	20.09176843	20.76374663	111.5764245	179.1984139	156.9431003	148.7330748	41.96494087	95.03996149	48.55249164	23.7148401	68.15492827	36.07619032	12.01018128	2.386937734	3.647203856	3.266592746	2.310654636	14.04202106	14.05013039	3.706960178	17.45705928	6.920571054	22.39348379	7.599819469	3.451528198	6.215616165	23.19495233	161.3573632	59.40037416	98.73261413
Argininosuccinic Acid	3.98E-05	0.078987994	0.115199198	0.276047579	0.781409617	0.506993151	0.659715222	0.217923772	0.511049419	0.413568009	0.165319987	0.46538645	0.233243004	0.136307708	0.020560815	0.039991553	0.106759915	0.06000131	0.339489415	0.355777302	0.080895303	0.421931085	0.223035719	0.654797921	0.243445042	0.113604453	0.116887718	0.623031968	1.142011408	0.27778851	0.627382426
Asparagine	1.583712064	0.817600852	0.714101988	88.28129003	67.61015289	68.37174276	37.52839292	8.353554956	5.874328033	13.15540979	21.03733919	21.40683299	32.75251811	2.708317668	2.340849228	2.87151806	7.36281197	3.919554546	7.929429892	7.530096463	10.06570539	11.74856299	17.88621561	20.92282032	17.78222203	12.36371082	15.01240509	18.94873573	117.8126453	103.923255	153.8833639
Aspartic acid	5.002008703	7.513919996	9.261649091	139.9837809	154.4149585	105.46952	180.3250241	51.34969309	24.63444617	64.64447157	26.91306046	22.40289704	37.66301429	6.518902973	5.964277676	6.268036947	14.29225429	10.32866458	14.06666692	14.6427762	16.16769807	17.68798473	26.99223167	27.2366253	24.46579	37.38746667	43.69923506	35.99674765	123.1623147	135.7964919	130.0595609
beta-Alanine	0.347536911	0.648781159	0.928400676	6.321438704	5.709959563	4.590750325	94.57495335	9.61312364	3.524661561	22.1044434	12.35440019	9.509795605	24.52260836	6.182746796	6.703200735	7.55007954	10.8963954	5.593051016	10.03892696	8.812679483	11.37469652	10.34982848	17.31625649	16.02026399	17.67728441	16.97330989	19.67806669	12.41765287	27.75454898	25.07074082	31.6265331
beta-Glutamic acid	0.924956392	1.721953083	1.761655791	3.995285469	5.623874302	4.747398896	12.08732187	9.13404366	1.733795431	4.797825308	1.488404821	4.084719852	3.411020088	0.593744314	0.556192932	0.303562715	0.949698057	1.189812909	2.526757996	2.368188519	2.491654552	2.956339217	1.417472878	3.217508647	1.573182014	2.203928073	2.377645444	3.417031621	5.193028801	3.484798581	3.822676917
Betaine	3.251566531	4.698492557	6.299349988	18.283923	17.91508693	14.62569759	201.8287502	70.57803994	36.40449799	76.13556793	55.55695516	44.40000034	81.55641042	6.025462975	5.373814286	8.202372435	9.29432591	4.700270026	8.534852168	11.95000259	8.867033189	10.25981292	11.65542268	9.974297832	12.02524186	13.54141837	14.76553041	10.6037283	48.87821076	41.78938581	41.6048953
Betonicine	0.009346798	0.005626281	0.006393486	0.020406217	0.028360999	0.018113232	0.007736882	0.003167904	0.0030475	0.002697255	0.029530683	0.023332864	0.033333463	0.026981974	0.020199752	0.026517893	0.027315602	0.013498818	0.026431372	0.024047734	0.019788222	0.022893868	0.027154827	0.026887363	0.029309168	0.047922464	0.073579174	0.030146647	0.047429384	0.056706334	0.042864894
Carnitine	0.170778891	0.223252178	0.260638876	1.248909808	1.211667063	1.043546563	10.43964065	3.151319388	1.482822124	3.705338673	0.46966331	0.341208976	0.701784575	0.215026907	0.190941066	0.232954147	0.354421876	0.168122277	0.338153955	0.346951186	0.312994472	0.359341459	0.527044727	0.495232214	0.582234049	0.726283982	0.884547762	0.561773713	1.173478327	1.172096443	1.438405666
Chitobiose	0.023918674	0.196821917	0.177897399	0.439207807	0.840270822	1.962740736	1.44599504	0.566859062	1.822594441	0.765423943	0.081249492	0.500548599	0.42360034	0.096762092	0.022342486	0.04833549	0.007707128	0.006305832	0.009126862	0.053316115	0.029897938	0.020457998	0.006252559	0.006252559	0.00505161	0.007966001	0.007204036	0.005523094	1.056075216	0.319712543	0.040468989
Choline	1.961016586	2.543820875	3.434908441	51.98763441	41.76415431	41.2799513	53.9499049	22.26036791	12.25068437	27.72400064	11.61380641	7.925210655	17.82257494	4.028944798	3.588377576	3.492652211	5.149742937	4.669217962	5.348759994	6.786287684	8.306563377	8.31052654	10.46906968	10.85071272	11.12198924	10.11291706	15.47879937	11.29365359	35.27539663	35.98456935	39.34752073
Citrulline	0.572396874	0.366552458	0.582395643	1.817810237	2.234383249	1.701989591	6.391218023	2.664299031	1.031591198	2.229729484	2.137383102	1.806448358	3.357770139	0.393997422	0.325595714	0.533985325	0.678280416	0.511749877	0.741418367	0.931767307	1.00589642	1.144640024	1.421775761	1.676002161	1.420546873	1.501293082	1.751369264	1.494609907	3.55213888	4.095136081	3.567062247
Creatine	0.060033748	0.036798166	0.040273625	0.032732289	0.015628359	0.035448312	1.398439048	0.178206649	0.14576593	0.147926451	0.020588497	0.014930907	0.021784088	0.110049941	0.076509729	0.13532284	0.116528655	0.048627905	0.103903225	0.114412061	0.08560603	0.104744301	0.124216838	0.09844656	0.117661932	0.145378387	0.164151054	0.098836008	0.127362491	0.129098145	0.192487683
Cys-Gly	1.138090457	0.746710933	0.808936845	33.6807231	30.3019557	37.2822755	3.509901416	1.754950708	1.754950708	1.415282829	5.288185356	4.011726822	4.653603113	1.620139197	1.514210087	0.275038527	11.10061399	4.751742687	3.621246985	8.624400026	11.90144951	10.80653857	21.63695441	18.49004104	19.92565885	1.339966934	33.32249796	25.14787684	91.83514129	45.09634437	87.91749406
Cystathionine	7.64E-05	0.048388123	0.048584309	0.11982121	0.114919942	6.30E-05	1.309452292	0.43831109	0.234667377	0.807504543	0.21810538	0.179781591	0.303868922	0.140316352	0.07411783	0.098401321	0.072470082	0.060367625	0.130142364	0.217842053	0.125167161	0.197655199	0.168823862	0.212378945	0.15942749	0.141652117	0.193164342	0.265700606	0.281728512	0.341600071	0.313323131
Cystine	0.000106713	7.00E-05	7.58E-05	0.265286142	0.445756298	0.100558505	1.598173866	0.217005526	0.401531014	0.85377143	0.000175833	0.000133391	0.000154733	2.50E-05	2.34E-05	2.58E-05	3.44E-05	2.81E-05	4.07E-05	3.52E-05	3.79E-05	3.69E-05	5.84E-05	5.84E-05	4.72E-05	7.44E-05	6.73E-05	5.16E-05	0.204211589	0.000124785	0.251660597
Cytidine	0.276634451	0.276990604	0.312808429	3.721510258	3.942586066	1.93293751	46.45049301	4.769716314	3.061757666	9.26719123	2.567652803	1.787746736	1.999838144	0.000949672	0.428882078	0.397435249	0.629638264	0.348475575	0.001654759	0.019591352	0.017118925	0.017004158	0.02178798	0.026394891	0.017840258	1.179127712	2.069937567	2.158082031	3.549966868	3.75725196	4.79535403
Cytosine	0.54777599	0.146119744	0.250432762	0.863473673	0.776637296	0.40299665	7.983870296	1.551146476	1.145144328	3.24099868	0.604654723	0.537135903	1.22326107	0.262986074	0.625365528	0.320080798	0.637059218	0.257642053	0.344747569	0.499365094	0.700347726	0.390146249	0.540149615	0.435939603	0.264626841	2.902280061	1.517172095	0.96707446	0.969630745	1.784779011	1.1003054
Deoxyadenosine	0.211049509	0.212477353	0.262818028	0.884185104	0.448207192	0.224334301	28.93167172	2.081035325	1.32912186	11.58494145	0.377609331	0.292508463	0.425696453	0.055566289	0.109235129	0.070357329	0.046877126	0.052538261	0.043906399	0.055027563	0.114131089	0.10235056	0.077192456	0.04423653	0.057148521	0.216326406	0.225588946	0.14883125	0.149326259	0.420784964	0.242795935
Dimethylsulfonioacetate (DMS-Ac)	0.798785025	1.315627625	1.426207191	0.479973876	0.412914481	0.401163024	9.299930774	12.2958722	3.025105018	4.570581019	2.006414721	1.648376026	2.266908131	0.21167883	0.161322422	0.268834043	0.173578427	0.111016277	0.200601553	0.187464516	0.121768131	0.153208708	0.227777714	0.182303752	0.196420171	0.199179244	0.180282529	0.18180397	1.517510028	0.907130219	1.184341819
DMSP	7.384764821	12.44333597	12.05672204	1.795362332	1.553353047	2.951135776	42.22410816	21.17143374	17.42177577	76.16392843	110.1976798	111.7474809	112.5683256	0.623549756	0.90089707	2.933691678	3.755587441	2.640490969	9.324131179	5.169899906	3.368197075	3.242535881	9.234716245	15.36315694	8.659302621	6.819757408	1.93283801	8.218935412	26.35657288	29.55467561	14.02731518
Ectoine	0.066128139	0.083689	0.128054281	0.061033703	0.083833572	0.025897685	1.178558891	0.68259156	0.341906158	0.898275282	0.376590858	0.222315203	0.433989908	0.06169329	0.049184949	0.218837253	0.058278865	0.038686435	0.074425912	0.081767025	0.063889708	0.076840185	0.094862129	0.091154066	0.076612553	0.111455844	0.125215792	0.113529338	0.256911854	0.201780419	0.181614889
Glucosylglycerol	4.146951523	12.47846952	11.78357019	428.5075632	267.930744	294.9756389	280.6265625	110.0661691	94.42758502	147.109462	92.32023735	81.58753859	113.3576289	35.34257717	26.40802521	26.71726838	37.56257033	49.44781956	49.89994095	81.59145332	58.39992462	102.0946581	142.1755505	102.3122527	144.5776181	163.5881493	253.8428396	322.7883502	618.519593	722.2633582	395.9339036
Glutamic acid	6.344964085	12.5513865	12.98405735	132.8934334	92.41622715	77.95123296	229.2524095	77.22244893	53.53170463	83.75324871	141.001747	131.3980435	169.4686085	22.73434377	16.50001338	29.48319502	66.06399823	31.18883987	60.02917915	56.10800224	66.94647481	78.30398119	132.4806665	129.5825448	131.8640523	95.3105629	91.72086048	118.1937119	253.2858036	244.6308551	328.9963741
Glutamine	4.035451992	7.823080116	7.134523241	349.2072563	270.4369767	296.81048	143.2304219	41.68426384	28.65328225	50.37048973	325.0891123	308.8539039	456.585722	22.53115469	19.20329668	25.48303383	39.43584946	22.156672	42.32228793	33.57873092	44.51369333	47.36541011	77.02929794	91.2257966	76.60819186	57.81818938	66.35309827	84.1067709	483.7731527	408.6745671	533.7386151
Glutathione Disulfide	0.000533012	0.404594496	0.286594972	23.05361692	19.03566747	4.452591518	28.82826429	6.205498755	4.24146812	11.48997828	4.535431181	5.345868339	9.84489008	1.715306639	1.137067666	2.052137237	4.646543554	2.063173429	4.899053492	4.002857405	4.819505895	6.114739129	12.76745884	10.22969365	12.08528863	4.978592444	6.318110349	8.896714191	38.54545836	27.14606383	63.36913503
Glycerophosphocholine	0.359679891	1.236419258	1.313715388	134.6840632	108.532332	106.8572678	57.85299681	16.10561923	15.46394703	23.01199824	34.21406666	33.16728051	49.87479971	14.06209767	9.549729656	13.34149735	25.05715121	18.55347799	25.30254056	37.97633922	34.2009946	40.51841943	49.75968919	48.17368928	58.99591784	48.55571236	58.83073619	68.58746381	173.3329271	165.8109481	157.9708886
Glycine	1.939292688	1.001171482	0.874434688	4.578943281	2.92335843	2.980442727	12.31112872	3.490477016	2.597907603	4.53534743	5.163485944	6.344327694	5.677638398	0.451762357	0.488482678	0.551886212	0.928240514	0.611490519	0.935033085	0.920009877	1.226970886	1.301919787	1.746509031	1.659755289	1.791489862	1.964160984	2.274700587	2.007254974	7.911844809	7.003367616	11.20783893
Gonyol	5.798429619	7.217822307	12.05412695	10.74126691	8.7886582	7.833072255	151.2046748	158.6497019	70.0849718	96.08496001	4.268308682	4.379399442	6.005957898	3.535124022	4.103535709	5.229437062	4.173981555	3.078546554	3.356080821	3.254412419	3.331976396	4.231549874	5.593338586	2.809606114	5.117761653	5.464603927	6.284464799	4.896203519	12.0134693	14.30944949	12.44637931
Guanine	2.212121325	1.609378376	1.813832699	1.933809996	2.490025871	1.681400454	44.2878845	48.54797338	14.5977803	12.98389284	2.840383056	2.063932264	3.378031567	1.705152985	1.78019357	1.961117053	3.09574191	1.761649677	2.333106404	1.895716424	1.392911364	2.070915124	1.994870743	1.606911277	2.062709039	2.629329945	3.314828212	2.239242106	3.522476522	4.805123365	3.405360139
Guanosine	0.341604152	0.381533749	0.409259642	8.604542523	12.04409568	4.087996297	184.2688336	17.1072081	15.04959498	35.29806	4.597205661	3.297639777	5.194149629	0.515290962	0.602217565	0.406589286	0.617347614	0.526623117	0.643486492	0.830762408	1.197835988	1.217866426	1.163954423	0.800584002	1.482551737	2.566430629	4.19306117	1.760668143	2.234893758	4.655415829	4.41115243
Histidine	1.648892716	0.582316352	0.603438596	9.597145899	8.942033327	9.254448839	36.78109067	9.043223943	6.002710587	14.87816553	3.87675582	3.853509506	4.799694791	0.97338898	0.97352166	1.171406392	1.149089493	0.801482677	1.222781883	1.236126792	1.529502423	1.64855876	2.142452772	2.092396964	2.022992935	1.51439282	2.170417951	1.981436727	12.38368099	11.4818378	13.62553317
Homarine	1.151331914	2.067177309	2.084525042	13.48036908	13.23280324	10.13751364	61.78147716	24.5171476	13.28360367	16.13074707	41.7880291	34.15010293	58.69636257	5.116501377	4.685956966	4.81692351	8.687554721	4.666615648	7.461635947	8.877822501	8.006811502	8.501279599	12.34662839	10.57830311	12.49912643	13.11706492	14.16450987	10.73215844	45.22518013	38.61100127	38.09424262
Homoserine	1.992271383	1.026736158	1.160944711	17.60682713	15.67530713	14.24984911	2.990500103	1.652243073	1.604446321	2.220244316	36.83905473	30.66934561	39.985961	5.265570679	3.626907274	5.023533506	6.988692211	5.046457864	8.684307753	11.01814326	9.901997516	13.09454258	16.13922384	22.32363431	15.49584635	15.88869142	16.24036257	20.09792702	65.91822595	52.28008277	39.78733949
Hypotaurine	1.984023834	5.189966641	6.069293533	13.07033795	16.23796725	15.44736031	191.7455205	72.16127403	41.31338982	134.2736142	88.36572259	78.61313571	74.52978434	9.769940157	6.250088419	10.89772974	8.501573121	4.738060189	7.808645854	10.68706129	6.307170781	9.812491522	16.05481478	17.91229395	14.83210476	32.89216826	23.01042618	30.7205933	51.53269688	42.1716117	19.50727489
Hypoxanthine	0.29412942	0.809730968	0.632777575	10.88557797	6.522927675	4.500181167	36.88898266	8.180534959	4.013453621	9.214318221	2.108003063	1.263452343	2.36167054	0.835857791	0.813468665	0.570418137	0.391868391	0.469860463	0.449744491	0.545011267	0.929575885	1.012953764	1.228343097	0.582063309	1.244057318	1.050665605	4.182408889	2.229989356	2.509879497	4.835755505	5.041280555
Lysine	1.640548563	1.076378016	1.166076184	59.85672297	124.6827983	88.36228339	86.5199588	15.14679166	23.21610416	29.43750036	15.62713735	31.3969186	23.30440989	6.476005513	2.161132407	2.751733034	2.627407456	2.039031174	7.194691321	8.823334185	3.795006885	12.57065675	5.913237828	12.33478458	6.53235039	0.687739749	6.588494502	13.45360315	147.4744715	57.38498931	107.007894
Methionine	0.068593775	0.303239491	0.20814793	16.91733549	14.68068568	10.8953064	37.77180128	4.677462025	2.400842572	15.68828507	6.702410182	5.368088038	9.824139446	0.59755249	0.74992599	0.85206547	0.940921957	0.505918816	0.685810384	0.381659835	0.763114071	0.989197957	1.246559039	0.641095545	1.314022146	0.568769887	1.221390727	0.653212877	14.89368066	15.72749829	20.33090243
Methionine Sulfoxide	0.120105115	0.168430236	0.149401597	17.70403966	10.84708922	15.04498937	10.56627845	2.125106286	1.479895586	2.263634339	3.060882027	2.924523639	3.678635278	0.49088096	0.374822074	0.300503138	0.385903353	0.282125695	0.492567751	0.451860392	0.607397917	0.500472962	0.731868524	0.841046707	1.043286103	0.886015314	1.525768633	1.984023329	21.66314708	12.10278744	28.60024068
Methylmalonyl carnitine	0.007499867	0.004920727	0.005330788	0.07278623	0.027518258	0.048751972	0.015808072	0.004850127	0.007586793	0.002008963	2.69E-06	2.04E-06	2.37E-06	0.001754001	0.001647698	0.001812468	0.002416624	0.001977238	0.002861791	0.001190653	0.003253783	0.00302104	0.004460617	0.00450121	0.005988084	0.004110027	0.010655081	0.016192433	0.055861435	0.039804446	0.053233522
Muramic Acid	0.071549261	0.046944085	0.050856092	2.39E-05	0.017775612	0.029029561	0.252587208	0.015747192	0.041675682	0.083637278	0.003210274	0.002435381	0.002825041	0.016733295	0.015719156	0.017291071	0.023054762	0.018862987	0.027301692	0.015797867	0.017036916	0.016589646	0.009747145	0.009747145	0.00787498	0.012418238	0.011230407	0.008609978	0.176073151	0.127858494	0.159809622
N-Acetyl-Serine	33.8631331	22.21789276	24.06938382	113.5673404	238.879182	200.8749845	98.66484328	73.70863874	22.21052476	119.1345218	21.31764027	16.17200296	18.75952344	7.91960371	7.439627728	8.1835905	19.83447632	33.08073377	42.00415481	77.96905305	21.89479163	38.71717674	28.50353055	28.50353055	23.02876706	36.31459421	32.84102433	25.17811865	115.655383	61.50448081	133.9395338
N-Acetylglucosamine	0.064152423	0.090007199	0.119938862	1.026801054	0.709563988	0.448307151	7.615716778	0.534902701	0.265150983	2.614720412	0.304689417	0.269083413	0.218365969	0.490877966	0.572707836	0.534604312	0.419164455	0.406435874	0.4485349	0.292972992	0.636812024	0.695260863	0.615860955	0.404948087	0.74047364	0.470777801	0.711834127	0.660021629	1.097776152	1.608503738	1.874257016
N(e)-Acetyl-Lysine	0.06508656	0.077129129	0.065788321	0.010379195	0.273713837	0.25689601	0.213823065	0.089457434	0.076549714	0.397143867	0.749269156	0.6350145	0.655089963	0.015391162	0.018465809	0.021360848	0.032640151	0.022132483	0.031986629	0.041614418	0.053943781	0.050762503	0.070599132	0.062915935	0.05687159	0.07675465	0.063633061	0.061448449	0.379371477	0.236397446	0.281547657
Ophthalmic Acid	0.077599173	0.027594825	0.032693635	0.12836398	0.161350116	0.11514954	1.068169975	0.136430797	0.154425924	0.44464931	0.14647363	0.139763478	0.19041383	0.043222605	0.027364429	0.037612536	0.076554181	0.049718107	0.08277206	0.109009901	0.082686635	0.114550705	0.139521725	0.148083611	0.122850575	0.144213762	0.173484723	0.150786672	0.233274475	0.221373115	0.245496844
Ornithine	3.657355513	2.399622395	2.599590928	29.08614742	45.79580486	37.3287746	12.52057737	5.627856564	14.31460692	6.387584193	11.17288544	26.54698562	15.56214059	4.137457201	0.803509923	1.474594044	1.178481221	0.964211908	1.395569867	5.673215325	1.947200337	6.862687677	3.42001973	10.1716445	3.50454471	1.876369171	1.696890381	1.300949292	102.5715283	40.3012425	70.2702946
Proline	4.994457415	8.156077495	7.214312638	23.60218309	22.70796331	26.58961558	64.25737829	30.55982991	11.0259373	27.82837808	655.9677688	569.0950962	801.054769	33.10751246	31.56866948	41.37388703	87.03715758	56.93679197	90.99084065	78.51685467	104.133912	108.478951	183.6371397	193.0528152	170.1738342	147.9412995	160.33477	170.9798226	489.9799526	419.1689267	499.0291723
Propionyl-L-carnitine	0.053660572	0.03405614	0.037854822	0.121607687	0.116014448	0.091277094	0.647668925	0.205902153	0.155336997	0.242457957	0.03087407	0.024003126	0.033384533	0.011982604	0.012900191	0.010719598	0.020008649	0.012166483	0.019528398	0.021491485	0.024307827	0.022023657	0.065029106	0.067443381	0.064080587	0.067120307	0.071921028	0.053527455	0.099610182	0.053653227	0.095920246
Serine	3.508499972	1.808139098	2.044487774	12.08718171	12.08207383	9.542740592	43.35631932	10.54399456	7.346114303	14.88957141	13.09535425	15.42578912	14.55248755	2.633439529	2.107611597	3.306794731	4.505087984	3.11300337	4.611548272	5.176075289	4.784384218	6.097708254	10.1669445	9.733376283	9.044191958	9.523037598	7.538639647	9.390751034	31.76281606	24.25185524	23.18148454
Stachydrine hydrochloride	0.16711609	0.167640585	0.235183812	0.094279992	0.090311307	0.089664379	5.207946205	0.752335603	0.282015192	0.840631382	0.091264046	0.086450167	0.120458626	0.10276449	0.073646709	0.170894527	0.093226136	0.054400886	0.110346923	0.064011592	0.069032109	0.06721981	0.147075578	0.147075578	0.118826305	0.187379943	0.169456644	0.129916761	0.127018305	0.106955929	0.109309774
Thiamine monophosphate	4.08E-05	2.68E-05	2.90E-05	0.050189903	0.0622774	4.93E-05	0.000118365	5.92E-05	5.92E-05	4.77E-05	6.73E-05	5.10E-05	5.92E-05	9.55E-06	8.97E-06	9.86E-06	1.32E-05	1.08E-05	1.56E-05	1.35E-05	1.45E-05	1.41E-05	2.23E-05	2.23E-05	1.80E-05	2.85E-05	2.57E-05	1.97E-05	0.09974006	4.77E-05	0.043649909
Threonine	0.982803675	1.042558501	0.959154543	64.80630133	45.7217331	41.58368195	47.94853374	9.393900193	8.664408321	16.12446677	13.1794454	15.90681741	21.13794465	3.708160532	2.987116435	2.713212363	7.606209275	4.132190292	7.717458154	7.590813412	9.071837896	11.54824823	12.93674112	13.07395234	13.26545841	6.905085532	10.0098452	12.865836	82.19810312	73.51272686	117.3405813
trans Hydroxyl proline	0.109610624	0.061195651	0.049210054	0.648493666	0.948376256	0.86657632	1.613892509	0.616954412	0.159243718	0.487998973	0.575111212	0.532782343	0.590442071	0.088630927	0.07191125	0.124925948	0.125921703	0.086552511	0.167883071	0.17108923	0.168607816	0.215653592	0.331726363	0.442167173	0.371860501	0.480108235	0.430410316	0.654064461	1.463605982	1.124120381	1.409136914
Trigonelline	0.247852006	0.162617832	0.176169318	5.427582646	6.047048774	5.057510934	10.58035504	3.874815363	3.206483229	3.562715998	0.370122239	0.280782389	0.325707571	0.057965388	0.054452335	0.398038225	0.622667696	0.52570837	0.759528719	0.035707563	0.038508156	0.037497202	1.446887097	1.442865755	1.390415257	1.688088339	1.869285232	1.778138281	7.132361441	5.709736	7.58840091
Trimethyl-L-lysine	0.022525428	0.078734061	0.04499432	0.254920636	0.266085617	0.217030103	1.485650261	0.507193383	0.398471299	0.5740983	0.101317599	0.102320883	0.180792096	0.038814217	0.029110674	0.031580369	0.036826935	0.029181339	0.0436833	0.059153945	0.030021081	0.065931962	0.067394506	0.091998884	0.060017695	0.074122984	0.112166749	0.108088052	0.310170969	0.24389041	0.230526482
Trimethylamine N-oxide	0.143293721	0.251228696	0.291748376	0.765966951	0.736228095	0.702413608	3.75722518	2.812162856	0.999383033	1.505888096	0.394385191	0.306612207	0.476224224	1.140587564	1.111491721	1.670796654	0.599186168	0.272001264	0.550071023	0.823224763	0.533735118	0.675335096	0.764695074	0.599235635	0.742364965	0.540463889	0.62180715	0.472070913	1.508264727	1.076066365	1.542784538
Trimethylammonium Propionate (TMAP)	0.116676766	1.061692117	1.355797538	4.622844848	4.542181962	5.928265767	43.9501258	18.1745346	8.669475651	27.72581024	4.246922829	3.014348854	4.850900486	2.086374572	1.494721584	2.34606943	2.414982273	1.603233606	3.070845369	3.861833982	2.674198763	3.410346531	3.896670956	3.402543297	3.218637956	3.730402151	3.510011265	3.543797797	6.858196475	5.854161999	6.080740627
Turicine	0.017352997	0.011500015	0.009342493	0.016491678	0.016112529	0.019109115	0.023677827	0.009932195	0.00996325	0.098974862	0.035607935	0.029010604	0.037562758	0.01966996	0.019093006	0.03558052	0.025184331	0.015118729	0.029504087	0.01926319	0.006505506	0.020773043	0.032746431	0.03261553	0.032328995	0.039846256	0.05988283	0.037324662	0.009439726	0.009625575	0.00760433
Tyrosine	0.436757914	0.728762892	0.740446097	32.80063823	27.60528164	18.29327284	106.6374855	13.44103594	3.77285912	38.39331902	13.35227934	10.30032568	19.46362089	3.57314008	3.252916902	3.690391805	5.608361581	2.828204414	4.855994421	5.071702592	5.698395428	6.534273233	8.406179188	6.660774573	8.980577984	5.434827117	7.404053278	5.363447016	25.17917433	25.10993867	30.82949037
Vitamin B3	0.15682221	0.218069463	0.316816733	15.00061599	9.471506101	6.980149165	26.48745011	5.86723586	4.182107733	8.651174008	1.367598928	1.035662228	2.245702385	0.708771067	0.638005758	0.493735885	1.530780538	0.793156818	1.277569259	1.600336578	1.985506524	2.044240716	3.127994499	2.249706184	3.606252487	3.860405562	5.073207879	3.299005449	8.993082465	8.2562929	10.6715888
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz	RT_minute	Empirical_Formula	PubChem_Formula	PubChem_Code	KEGG_Code
(3-Carboxypropyl)trimethylammonium (TMAB)	146.118104	9.91	C7H16NO2	NA	NA	cpd:C01181
Glucosylglycerol	255.107995	10.1	C9H18O8	NA	NA	cpd:C11546
Adenine	136.06232	4.72	C5H5N5	C5H5N5	190	cpd:C00147
Adenosine	268.10458	4.46	C10H13N5O4	C10H13N5O4	60961	cpd:C00212
Anserine	241.130066	8.55	C10H16N4O3	C10H16N4O3	112072	cpd:C01262
beta-Alanine	90.055504	11.39	C3H7NO2	C3H7NO2	239	cpd:C00099
Trimethylammonium Propionate (TMAP)	132.1018	9.38	C6H13NO2	NA	NA	cpd:C08263
beta-Glutamic acid	148.060984	11.9	C5H9NO4	NA	NA	NA
Betonicine	160.097369	8.45	C7H13NO3	C7H13NO3	164642	cpd:C08269
Carnitine	162.113019	10.21	C7H15NO3	C7H15NO3	288	cpd:C00487
Chitobiose	425.177138	10.21	C16H28N2O11	NA	NA	cpd:C01674
Choline	104.107539	15.265	C5H14NO	C5H14NO+	305	cpd:C00114
Citrulline	176.103517	12.21	C6H13N3O3	C6H13N3O3	9750	cpd:C00327
Creatine	132.077302	11.34	C4H9N3O2	C4H9N3O2	586	cpd:C00300
Cytidine	244.093347	8.55	C9H13N3O5	C9H13N3O5	6175	cpd:C00475
Cytosine	112.051087	7.41	C4H5N3O	C4H5N3O	597	cpd:C00380
Deoxyadenosine	252.109665	3.44	C10H13N5O3	NA	NA	cpd:C00559
Dimethylsulfonioacetate (DMS-Ac)	121.032327	8.39	C4H9O2S	NA	NA	cpd:C03392
DMSP	135.047977	9.325	C5H10O2S	NA	NA	cpd:C04022
Ectoine	143.082053	9.25	C6H10N2O2	C6H10N2O2	126041	cpd:C06231
Glutathione Disulfide	613.159793	14.98	C20H32N6O12S2	NA	NA	cpd:C00127
Glycerophosphocholine	258.110652	10.86	C8H21NO6P	NA	NA	cpd:C00670
Glycine	76.039854	11.51	C2H5NO2	C2H5NO2	750	cpd:C00037
Betaine	118.086804	7.86	C5H11NO2	NA	NA	cpd:C00719
Gonyol	179.074191	10.74	C7H14O3S	NA	NA	NA
Guanine	152.057235	8.61	C5H5N5O	C5H5N5O	135398634	cpd:C00242
Guanosine	284.099495	9.06	C10H13N5O5	C10H13N5O5	135398635	cpd:C00387
Homarine	138.055503	6.19	C7H7NO2	C7H7NO2	3620	NA
4-Hydroxyisoleucine	148.097369	8.34	C6H13NO3	NA	NA	cpd:C20802
trans Hydroxyl proline	132.066069	10.07	C5H9NO3	C5H9NO3	5810	cpd:C01157
Hypotaurine	110.027576	11.36	C2H7NO2S	C2H7NO2S	107812	cpd:C00519
Hypoxanthine	137.046336	5.51	C5H4N4O	C5H4N4O	135398638	cpd:C00262
Alanine	90.055504	11.3	C3H7NO2	NA	NA	cpd:C00041
Arginine	175.119501	17.93	C6H14N4O2	NA	NA	cpd:C00062
Argininosuccinic Acid	291.13046	13.69	C10H18N4O6	NA	NA	cpd:C03406
Asparagine	133.061318	11.86	C4H8N2O3	NA	NA	cpd:C00152
Aspartic acid	134.045334	12.86	C4H7NO4	NA	NA	cpd:C00049
Cystathionine	223.075255	13.14	C7H14N2O4S	C7H14N2O4S	439258	cpd:C02291
Cys-Gly	179.04904	9.53	C5H10N2O3S	NA	NA	cpd:C01419
Cystine	241.031677	13.1	C6H12N2O4S2	C6H12N2O4S2	67678	cpd:C00491
Glutamic acid	148.060984	12.41	C5H9NO4	NA	NA	cpd:C00025
Glutamine	147.076968	11.7	C5H10N2O3	NA	NA	cpd:C00064
Histidine	156.077302	11.45	C6H9N3O2	NA	NA	cpd:C00135
Homoserine	120.066069	11.32	C4H9NO3	C4H9NO3	12647	cpd:C00263
Lysine	147.113353	17.5	C6H14N2O2	NA	NA	cpd:C00047
Methionine	150.058876	7.96	C5H11NO2S	NA	NA	cpd:C00073
Methionine Sulfoxide	166.053791	9.73	C5H11NO3S	NA	NA	cpd:C02989
Ornithine	133.097703	16.79	C5H12N2O2	C5H12N2O2	6262	cpd:C00077
Proline	116.071154	9.49	C5H9NO2	NA	NA	cpd:C00148
Serine	106.050419	11.86	C3H7NO3	NA	NA	cpd:C00065
Threonine	120.066069	10.92	C4H9NO3	NA	NA	cpd:C00188
Tyrosine	182.081719	9.76	C9H11NO3	NA	NA	cpd:C00082
Muramic Acid	252.108329	11	C9H17NO7	C9H17NO7	441038	cpd:C06470
Trimethyl-L-lysine	189.160303	17.14	C9H20N2O2	C9H20N2O2	440120	cpd:C03793
N(e)-Acetyl-Lysine	189.123918	9.71	C8H16N2O3	C8H16N2O3	92832	cpd:C02727
6-Methyladenine	150.07797	3.97	C6H7N5	NA	NA	cpd:C08434
N-Acetylglucosamine	222.097764	8.55	C8H15NO6	NA	NA	cpd:C00140
Vitamin B3	124.039854	2.68	C6H5NO2	C6H5NO2	938	cpd:C00253
Acetyl-L-carnitine	204.123584	7.22	C9H17NO4	C9H18NO4+	439756	cpd:C02571
N-Acetyl-Serine	148.060984	6.27	C5H9NO4	NA	NA	cpd:C00979
Methylmalonyl carnitine	262.129063	9.67	C11H19NO6	C11H19NO6	91825610	NA
Ophthalmic Acid	290.135212	10.73	C11H19N3O6	C11H19N3O6	7018721	cpd:C21016
Propionyl-L-carnitine	218.139234	5.63	C10H19NO4	NA	NA	cpd:C03017
Stachydrine hydrochloride	144.102454	7.18	C7H13NO2	NA	NA	cpd:C10172
Adenosyl Homocysteine	385.129416	10.85	C14H20N6O5S	NA	NA	cpd:C00021
Thiamine monophosphate	345.078641	11.5	C12H18N4O4PS	C12H18N4O4PS+	1131	cpd:C01081
Trigonelline	138.055503	8.36	C7H7NO2	C7H7NO2	5570	cpd:C01004
Trimethylamine N-oxide	76.076239	6.59	C3H9NO	NA	NA	cpd:C01104
Turicine	160.097369	8.48	C7H13NO3	C7H13NO3	6560290	cpd:C21513
(Iso)leucine	132.1025	8.17	C6H13NO2	NA	NA	cpd:C00407
METABOLITES_END
#END