#METABOLOMICS WORKBENCH hmdawson_20230327_153557 DATATRACK_ID:3822 STUDY_ID:ST002539 ANALYSIS_ID:AN004182 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                      	NEGATIVE
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
Acetylglutamic acid	0.140956935	0.075504812	0.064222266	0.05148774	0.061926737	0.080787972	0.282950746	0.127845175	0.119482648	0.690710676	0.097243661	0.085333378	0.079172996	0.120026157	0.098166536	0.183624406	0.280293431	0.148105249	0.246713322	0.249212515	0.305162372	0.361539561	0.446235019	0.41889275	0.516851845	0.370084709	0.339545783	0.407250114	0.908413571	0.955428271	1.351403478
Aconitic Acid	0.026116082	0.017134986	0.018562901	0.129406874	0.229699329	0.056782311	0.49970538	0.148031352	0.11869357	0.171283273	0.04246589	0.065877097	0.062464834	0.032025836	0.005737624	0.013267053	0.008415182	0.006885149	0.009965347	0.050011695	0.018438982	0.032028309	0.019364835	0.019364835	0.01564537	0.024671544	0.022311658	0.017105604	0.311841796	0.109231301	0.186900591
ADP	0.000317579	0.000208366	0.00022573	0.503571482	2.364900201	0.000383741	0.582518468	1.059608	0.291259234	0.234886479	0.975849254	5.833040777	2.844992567	0.048448632	6.98E-05	7.67E-05	0.000102331	8.37E-05	0.000121181	0.000104657	0.000112865	0.000109902	0.20920793	0.20920793	0.1690247	0.26653895	0.24104392	0.184800338	0.000371362	0.000371362	0.000295185
Amino Propanesulfonic Acid	0.005128587	0.00336491	0.003645319	1.97E-05	1.90E-05	1.97E-05	4.72E-05	2.36E-05	2.36E-05	1.90E-05	2.68E-05	2.04E-05	2.36E-05	0.001199428	0.001126735	0.001239408	0.001652545	0.001352082	0.001956961	5.37E-06	5.79E-06	5.64E-06	8.91E-06	8.91E-06	7.20E-06	1.14E-05	1.03E-05	7.87E-06	0.063463071	0.074440046	0.11628201
AMP	0.804536763	0.853375987	0.980493421	21.42341489	26.47775497	36.08083814	295.3145403	29.43468665	25.82154597	41.31105182	7.330309549	8.873511733	9.831508154	1.849517199	2.017454579	2.778567418	9.298739874	4.63026967	8.502919534	7.294154596	5.248115507	7.41599437	15.13377769	16.43848296	12.90642915	8.466758211	6.3811058	8.808255461	70.96487209	43.54081234	41.59770995
cAMP	9.25E-06	6.07E-06	6.57E-06	1.932901626	1.598791995	0.218211155	0.282193399	1.34E-05	1.34E-05	0.116085232	1.52E-05	1.16E-05	1.34E-05	0.015786738	0.044130119	2.23E-06	0.012844555	0.052719606	0.016429685	0.035040813	0.092313943	0.085614338	0.123153561	0.028939854	0.056613514	0.147156973	0.33443395	0.186027171	0.159835845	0.640818081	0.890862768
cGMP	0.0337587	0.022149373	0.023995154	1.223401708	0.980632981	0.225780959	0.476618216	7.00E-05	7.00E-05	0.114348461	7.95E-05	6.03E-05	7.00E-05	0.01555947	0.032410235	0.008158353	0.010877803	0.008900021	0.012881609	0.029621448	0.031944699	0.031106055	0.02553574	0.02553574	0.02063101	0.032533515	0.09345007	0.056989	0.137313219	0.297942329	0.444808014
Citric Acid	7.367161743	4.833658157	5.236463004	18.72648823	31.59165097	9.662002638	50.57949283	11.28040641	16.41508328	11.62089058	3.456188567	2.621936154	3.041445939	1.722965246	1.61854311	1.780397421	2.373863228	1.942251732	2.811153823	9.720461241	1.595548066	3.799976538	1.781240148	11.8945259	1.9513133	1.660809209	1.593011814	14.42303578	62.88313179	9.922996632	22.29911346
Cysteic Acid	0.752599754	1.455253097	1.625133792	1.490591468	1.491851153	1.040915347	21.15529629	7.543713142	2.806197386	10.17706699	0.219042399	0.17781218	0.234252327	0.116974015	0.107315095	0.117804088	0.156085197	0.106900163	0.158694065	0.21980396	0.259269669	0.261957045	0.417614843	0.364751686	0.367233793	0.446622666	0.484431215	0.447894635	0.667442252	0.589706011	0.576027351
Cysteinesulfinic acid	2.31E-05	1.52E-05	1.65E-05	0.133917452	0.046101313	2.80E-05	0.423075391	0.248910819	0.275241976	0.106139641	3.81E-05	0.09028784	0.0467738	0.013552325	0.00676279	0.018125591	0.034169603	0.003192021	0.023046276	0.016251811	0.006450424	0.014376234	0.039576434	0.033856832	0.030578262	1.61E-05	1.46E-05	1.12E-05	0.091258767	0.075805135	0.157079196
DHAP	0.061650948	0.040449717	0.043820526	4.822411328	4.729272133	0.71064938	0.863602895	0.356629045	0.448840031	0.757413647	0.605392591	0.4743821	0.6222382	0.413069568	0.117454164	0.047021466	0.237859231	0.226762217	0.613699854	0.542246268	0.490431338	0.63772082	0.744134325	1.257445464	1.149992889	0.363104696	1.152437212	1.419685098	6.862249785	3.91809701	7.243452567
DHPS	2.480984371	5.623863173	5.921575864	67.64336813	60.31414606	46.37719555	162.9403992	60.51937296	16.89226378	65.97924124	20.79913872	16.22770126	49.41745404	4.333529217	3.579380101	4.003494065	17.15620011	7.095042971	14.33648422	15.55748876	17.27875258	18.06495126	33.43106185	26.82604543	36.19051774	34.55341316	35.22151366	29.60275203	83.61909226	73.65361013	115.5334059
Ethyl Dihydroxybenzoate	0.054895033	0.036017103	0.039018528	0.122155108	0.11821462	0.122155108	0.135708634	0.123862122	0.190768294	0.111188385	0.110183605	0.083587563	0.096961573	0.012838355	0.012060272	0.02752072	0.0176884	0.014472327	0.020946789	0.077642885	0.083732523	0.081534295	0.059864411	0.059864411	0.048366064	0.076269562	0.068974213	0.05288023	0.200753311	0.16571324	0.14111342
FAD	0.000318589	0.000209029	0.000226448	2.250775767	2.104484671	1.040051463	0.696497638	0.000461954	0.000461954	0.490278735	0.290569213	0.24474415	0.000461954	7.45E-05	7.00E-05	7.70E-05	0.163173528	0.203419447	0.304336665	0.354228607	0.495945235	0.403440399	0.638656087	0.541433025	0.547093245	0.481269696	0.485226685	0.846189288	1.934261986	1.129224773	2.130500355
Fructose 6 phosphate	0.405595535	1.250774029	1.306584213	89.79152393	79.15648079	10.26628577	42.16423516	11.22241684	5.994975388	13.25413086	9.924286885	10.782686	17.3953864	5.285306899	4.55228417	3.931488499	5.725366783	4.081609358	7.391945175	7.13802357	9.733669221	11.26617374	12.11841532	10.26709485	12.81240837	6.432169681	16.91004172	14.34240726	46.17155814	38.65246364	84.54533356
Gluconic Acid	0.312590297	0.562636607	0.496142081	10.09811734	7.446639954	6.659820649	29.24457348	6.089723124	6.523746597	4.726165239	0.66776685	0.705668204	1.011037671	0.398237615	0.381746232	0.354148513	0.583882243	0.342529485	0.561299351	0.565316248	0.812145526	0.857514096	0.99378249	0.979502638	1.322179541	0.935091224	1.459970762	1.589515836	6.958740624	4.66926956	11.09906704
Glucose 1 phosphate	0.249657947	0.757867286	0.804247537	56.13194824	48.41877936	6.318866542	26.80378435	7.047703296	3.77230486	8.381155761	6.338183323	6.419582323	10.59578539	3.349637637	2.880421419	2.419818783	3.325389504	2.608960062	4.549718963	4.393431015	5.939081137	6.690113433	7.413370432	6.250888154	7.788834293	4.126019856	10.21416383	9.001231206	27.95236431	23.79046958	51.83442838
Glucose 6 phosphate	0.471147385	1.344909029	0.964334314	83.43975169	47.04813457	11.19799535	37.29112139	8.318397584	4.843216883	12.63245272	9.922242762	10.29228732	13.73658083	3.323028788	0.013060383	3.618543515	7.325784714	4.18732097	8.019579138	0.22866482	10.29959773	9.572450431	14.00166394	15.70771998	0.019031647	8.265484408	0.021082649	17.15656036	51.70693028	0.494986891	124.1068408
glycerol 3 phosphate	0.802222368	1.069469175	0.922423397	7.407145456	3.880935504	0.218093155	19.02429352	9.420940381	6.195979192	11.93920551	25.67108493	24.26783391	35.95925039	5.627674586	7.013924178	5.438668307	9.161684459	9.809295129	9.530867347	0.122294577	24.96743256	15.01317837	30.65642214	0.326067591	19.1486647	0.366766394	24.09157448	25.30367388	18.42123346	26.90790107	36.55675164
GMP	0.652142661	0.454320886	0.697560412	8.369984785	6.811369098	0.012202302	366.7273999	26.58580469	22.17100167	32.61749398	3.726047643	4.636928563	4.701890378	1.028962272	1.185532965	1.198800802	2.071943534	1.548337014	2.182007139	1.789451186	2.506682304	2.66351651	3.283219142	3.310653654	3.274557501	2.645632761	2.828591672	3.141202436	16.59114409	17.26944688	15.78299593
Inosine	0.098154019	0.241847563	0.195332886	12.05319901	8.073762776	3.808267767	31.78027631	3.696857032	1.325224476	13.39598882	7.13179569	4.629159717	10.68101379	1.678594333	1.479159382	1.465362171	1.983314352	2.425799401	2.20079495	3.653170496	5.394995153	5.862102358	6.882690259	3.621770334	7.80980443	9.010068658	13.26155604	11.53392559	3.887434283	9.83410153	14.20462085
Isethionic Acid	0.346881999	0.903653455	1.002973691	126.3931013	122.2972685	93.64303234	123.9586429	60.40586748	41.56116231	57.32264166	62.26163081	61.28083839	70.47402984	11.57641887	10.24281548	11.88645437	12.40550402	9.467120186	12.472261	12.2404942	12.47760076	11.7785933	17.51368973	16.6629626	17.43490035	17.71728786	17.68086936	18.9021663	157.1788206	105.5443989	100.9198776
Ketoglutaric Acid	0.27487817	0.277760394	0.286536395	2.638490567	6.780842228	2.311844255	13.19545072	2.782336663	1.583665916	5.474444209	1.305530139	1.051274234	1.685943028	0.836532482	0.8463305	1.187450089	1.242186782	1.326166507	2.385433654	1.530727019	1.89945547	2.252587547	4.089111169	3.845023999	3.324135264	2.253185664	1.350308616	2.915183611	2.742874261	1.687192909	2.680164883
L-Pyroglutamic acid	1.251323505	1.588721504	2.059635479	21.22874293	8.46955829	8.745076911	50.13696717	7.438480656	5.454231355	34.61221012	6.217035945	2.240922839	9.096380118	5.801768151	3.73284018	3.462657856	2.371373077	1.745445599	2.272955803	3.069881042	3.805624059	3.69533964	6.059869206	3.033368482	6.442168414	4.430859418	8.268970965	6.533404011	8.997415703	10.20277224	14.9487989
N-acetyltaurine	0.000647834	0.000414986	0.000460951	0.016354235	0.011504754	0.007809878	0.238009907	0.161258436	0.04406988	0.066926256	0.066467006	0.054190717	0.10050216	0.018143877	0.019970429	0.023166846	0.040312437	0.018842338	0.027587507	0.029706079	0.036207049	0.029472339	0.054995867	0.040897057	0.049593464	0.051588027	0.057628012	0.044657389	0.121735721	0.101851395	0.11491005
NAD	0.000375625	0.000246451	0.000266988	0.00045388	0.000439239	0.00045388	0.001089313	0.000544657	0.000544657	0.000439239	0.454522066	0.807758505	0.686724743	8.78E-05	8.25E-05	9.08E-05	0.000121035	9.90E-05	0.000143331	0.051786933	0.055848654	0.05438246	0.000205531	0.000205531	0.000166054	0.000261854	0.000236807	0.000181552	0.000439239	0.000439239	0.000349139
Orotic Acid	0.006789997	0.003790858	0.003048392	0.151528496	0.080951439	0.085213711	0.277336557	0.085869302	0.033048508	0.122475853	0.029188951	0.023633537	0.054908007	0.014383715	0.016687956	0.015791656	0.043338907	0.027409704	0.051378128	0.040511245	0.061533604	0.05902369	0.104888785	0.084148905	0.090971203	0.067806646	0.081647591	0.103357485	0.15501236	0.109914122	0.290918994
PEP	5.28E-05	3.46E-05	3.75E-05	0.287037671	0.593213739	6.38E-05	0.313898971	0.071466415	0.384978841	0.12358635	8.70E-05	0.27967957	0.167794941	0.095189311	1.16E-05	0.025015963	0.028259028	0.024695871	0.230078024	0.181985767	0.036096287	0.3366884	0.04896563	0.332980324	0.091340957	0.073636366	0.091132417	0.719698933	1.27070316	0.471334187	1.02301042
Phosphoglyceric Acid	0.047070998	0.030883686	0.033457327	0.909845223	1.559239638	6.86E-05	1.957349221	0.544294662	0.722451623	0.14909018	0.034975107	0.430509909	0.333131193	0.051684074	0.019392255	0.021056906	0.118937351	0.100457052	0.229922074	0.237125842	0.133421891	0.405522811	0.310794932	0.416594991	0.240332373	0.088346591	0.378571786	0.810101413	1.911501763	1.316090696	1.85995535
Propionylglycine	0.049066726	0.032193101	0.034875859	0.02580969	0.02497712	0.02580969	0.075643051	0.037821525	0.037821525	0.03050123	0.040214441	0.030507507	0.035388708	0.011475283	0.010779811	0.011857792	0.015810389	0.012935773	0.01872283	0.054657039	0.058943865	0.057396413	0.028521929	0.028521929	0.023043632	0.036338035	0.032862223	0.025194371	0.180815485	0.174106843	0.356172262
Resorcylic Acid	0.002401204	0.001575451	0.001706738	0.00590932	0.010355003	0.019426479	0.324536889	0.072728659	0.039115601	0.007144135	0.008759151	0.006644873	0.007708053	0.017766972	0.000527537	0.00432218	0.004199867	0.002272537	0.012319517	0.021602378	0.001953056	0.023797572	0.010787953	0.027628788	0.059935666	4.65E-06	0.028767513	0.05533887	0.049709151	0.019221407	0.063328109
Ribose 5 phosphate	0.000103066	0.037175636	0.061774108	5.982078964	5.661739368	0.493627674	11.35847908	3.531443754	2.824971782	3.941389585	0.925540214	1.036066775	1.523302636	0.568866503	0.308678135	0.463281836	0.958619593	0.842374993	1.31322324	1.378748299	1.66550097	1.890774764	2.644807017	3.024305557	2.331025708	2.290349371	2.71952026	3.43303928	6.138027444	4.285065678	6.818992866
Taurine	0.262498413	0.655807532	0.755983802	17.91134576	20.84486862	16.93029311	69.31530089	23.74323947	22.47171079	39.40520386	55.99364486	51.82709425	63.99162601	15.59487202	13.84941634	17.61220374	28.29511883	19.87198718	26.52015958	29.63852925	30.03029008	27.31966018	48.9754337	46.56818176	43.26482739	50.33338258	46.44329629	49.33227567	101.0503345	79.98123702	86.42079088
Threonic acid	0.370463253	0.937802838	0.90649717	41.55551575	30.96722974	24.12665772	47.4134046	13.30912676	12.48656747	12.54256251	13.20080959	13.87786271	15.68825876	6.457624186	3.9263113	4.794509085	13.41755097	7.873391287	12.78052561	17.77099919	13.54061973	18.88117549	38.61277015	37.40423997	38.61500853	24.59739824	27.15497089	34.17766016	69.79845343	44.27960018	58.56824648
UDP-glucosamine	0.000174031	0.211650859	0.37466611	8.669844079	8.798149755	7.3403163	40.76131254	5.771304281	4.191826692	8.077526955	1.778283579	1.750200952	3.078376512	0.641865249	0.457213166	0.776329625	1.695765532	1.108485416	1.843425482	2.173928305	2.059229325	2.391942157	3.940829748	3.88066414	3.836210461	3.377291017	3.867285697	3.977020069	8.3758084	5.919978939	9.324594095
UDP-glucose	0.000148167	0.170170449	0.060318526	5.564987093	6.838935309	6.896239418	13.52679325	3.797478365	3.784762968	4.389321018	1.755168414	1.238119503	1.519418164	0.346954495	0.21351488	0.170455958	0.753303175	0.867442328	1.554798103	1.425515132	1.577477365	1.590438085	1.961983964	3.318798537	2.565155973	2.136675551	2.023346436	3.246619213	13.63771691	5.845591231	15.48038868
Uridine	0.894472886	1.266557319	1.605964859	23.07392377	15.11363725	10.1898406	122.2448149	14.02018716	9.081859822	23.23019692	6.526515523	4.988239605	8.224335793	0.84472713	0.927604259	0.51641164	0.787679814	0.559327435	0.886917622	0.932468854	1.38647046	1.561482966	1.67749324	1.19498083	2.371895412	2.962510532	5.55468822	2.600838981	6.06591857	8.147251591	9.690155903
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz	RT_minute	Empirical_Formula	PubChem_Formula	PubChem_Code	KEGG_Code
DHPS	155.001422	10.67	C3H8O5S	NA	NA	cpd:C19675
Resorcylic Acid	153.018785	4.08	C7H6O4	C7H6O4	3469	cpd:C00628
Ketoglutaric Acid	145.0137	10.845	C5H6O5	NA	NA	cpd:C00026
cAMP	328.044698	4.06	C10H12N5O6P	NA	NA	cpd:C00575
cGMP	344.039613	8.8	C10H12N5O7P	NA	NA	cpd:C00942
Amino Propanesulfonic Acid	138.022491	11.49	C3H9NO3S	NA	NA	cpd:C03349
Phosphoglyceric Acid	184.985118	14.755	C3H7O7P	C3H7O7P	724	cpd:C00597
L-Pyroglutamic acid	128.034768	7.97	C5H7NO3	NA	NA	cpd:C01879
ADP	426.021596	12.09	C10H15N5O10P2	NA	NA	cpd:C00008
AMP	346.055262	11.585	C10H14N5O7P	C10H14N5O7P	6083	cpd:C00020
Aconitic Acid	173.008615	14.21	C6H6O6	C6H6O6	643757	cpd:C00417
Citric Acid	191.01918	15.65	C6H8O7	C6H8O7	311	cpd:C00158
Fructose 6 phosphate	259.021897	13.51	C6H13O9P	NA	NA	cpd:C00085
Gluconic Acid	195.05048	10.79	C6H12O7	NA	NA	cpd:C00257
Glucose 1 phosphate	259.021897	13.45	C6H13O9P	NA	NA	cpd:C00103
Glucose 6 phosphate	259.021897	14.12	C6H13O9P	C6H13O9P	99058	cpd:C00092
DHAP	168.990203	12.86	C3H7O6P	C3H7O6P	668	cpd:C00111
Ribose 5 phosphate	229.011333	13.29	C5H11O8P	NA	NA	cpd:C00117
Ethyl Dihydroxybenzoate	181.050085	2.08	C9H10O4	NA	NA	NA
FAD	784.149317	7.585	C27H33N9O15P2	C27H33N9O15P2	643975	cpd:C00016
glycerol 3 phosphate	171.005853	13.065	C3H9O6P	C3H9O6P	754	cpd:C00093
GMP	362.050178	13.85	C10H14N5O8P	NA	NA	cpd:C00144
Inosine	267.072946	7.57	C10H12N4O5	C10H12N4O5	135398641	cpd:C00294
Isethionic Acid	124.990857	7.2	C2H6O4S	NA	NA	cpd:C05123
Cysteic Acid	167.996671	12.15	C3H7NO5S	C3H7NO5S	72886	cpd:C00506
Cysteinesulfinic acid	152.001756	10.74	C3H7NO4S	C3H7NO4S	1549098	cpd:C00606
Acetylglutamic acid	188.055899	11.84	C7H11NO5	C7H11NO5	70914	cpd:C00624
N-acetyltaurine	166.017406	3.74	C4H9NO4S	NA	NA	NA
NAD	662.101304	10.6	C21H27N7O14P2	NA	NA	cpd:C00003
Orotic Acid	155.009283	4.195	C5H4N2O4	C5H4N2O4	967	cpd:C00295
PEP	166.974553	13.865	C3H5O6P	NA	NA	cpd:C00074
Propionylglycine	130.050419	5.52	C5H9NO3	NA	NA	NA
Taurine	124.006841	11.13	C2H7NO3S	C2H7NO3S	1123	cpd:C00245
Threonic acid	135.02935	10.37	C4H8O5	C4H8O5	151152	cpd:C01620
UDP-glucose	565.047204	13.59	C15H24N2O17P2	NA	NA	cpd:C00029
UDP-glucosamine	606.073753	12.75	C17H27N3O17P2	NA	NA	cpd:C00043
Uridine	243.061713	6.02	C9H12N2O6	C9H12N2O6	6029	cpd:C00299
METABOLITES_END
#END