#METABOLOMICS WORKBENCH hmdawson_20230327_153557 DATATRACK_ID:3822 STUDY_ID:ST002539 ANALYSIS_ID:AN004184 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           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity I-Class
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS CN (100 x 2.1mm,1.8um)
CH:SOLVENT_A                     	0.1% formic acid in water
CH:SOLVENT_B                     	0.1% formic acid in acetonitrile
CH:FLOW_GRADIENT                 	The column was held at 5% B for 2 minutes, ramped to 100% B over 18 minutes,
CH:FLOW_GRADIENT                 	held at 100% B for 2 minutes, and equilibrated at 5% B for 5 minutes (total run
CH:FLOW_GRADIENT                 	time is 25 minutes)
CH:FLOW_RATE                     	0.4 mL/min
CH:COLUMN_TEMPERATURE            	35
#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 per particulate carbon (nmol C per umol C)
MS_METABOLITE_DATA_START
Samples	Meltwater_A	Meltwater_B	Meltwater_T-S_A	Meltwater_T-S_B	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_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:11/20/2018 | 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:11/21/2018 | 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:2.095	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
Arachidonic acid	0.008490873	0.017547229	0.029065918	0.018143924	0.024425846	0.021083097	0.026605734	0.094122313	0.103584098	0.083437104	0.057477969	0.060935451	0.057735332	0.055832378	0.059795793	0.06007091	0.048479178	0.06643018	0.050861499	0.060417989	0.066709673	0.051694919	0.084387703	0.053142328
Docosahexaenoic acid	0.012891548	0.014278865	0.048601369	0.037579857	0.039532601	0.033363816	0.042643309	0.126712381	0.131718521	0.108840861	0.066202009	0.075974736	0.075422373	0.069930119	0.068611753	0.062104701	0.051639454	0.064819897	0.059878277	0.072947234	0.076288594	0.053043344	0.087725447	0.056357553
Eicosapentaenoic acid	0.235228073	0.235728057	0.598641364	0.421731737	0.479335577	0.386812931	0.542318209	0.76207744	0.862549175	0.691419204	0.614074308	0.717479821	0.66661909	0.647787792	0.704483424	0.74473738	0.610847327	0.788507043	0.741287989	0.936293046	1.007821701	0.557870529	0.96679214	0.666015351
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	mz	RT_minute	Empirical_Formula	PubChem_Formula	PubChem_Code	KEGG_Code
Arachidonic acid	303.2324	6.2	C20H32O2	C20H32O2	444899	cpd:C00219
Eicosapentaenoic acid	301.2168	4.7	C20H30O2	C20H30O2	446284	cpd:C06428
Docosahexaenoic acid	327.2324	5.8	C22H32O2	C22H32O2	445580	cpd:C06429
METABOLITES_END
#END