#METABOLOMICS WORKBENCH JKubanek_20210719_113135_mwtab.txt DATATRACK_ID:2755 STUDY_ID:ST001881 ANALYSIS_ID:AN003041 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	July 19, 2021, 12:08 pm
#PROJECT
PR:PROJECT_TITLE                 	Predator Cues Target Signaling Pathways in Toxic Algal Metabolome
PR:PROJECT_TYPE                  	Metabolomics to elucidate signaling pathway
PR:PROJECT_SUMMARY               	Metabolomics investigation of the phytoplankton Alexandrium minutum with and
PR:PROJECT_SUMMARY               	without copepod cues in order to explore cell signaling involved in toxin
PR:PROJECT_SUMMARY               	induction.
PR:INSTITUTE                     	Georgia Institute of Technology
PR:DEPARTMENT                    	School of Biological Sciences, School of Chemistry and Biochemistry, Center for
PR:DEPARTMENT                    	Microbial Dynamics and Infection, Parker H. Petit Institute for Bioengineering
PR:DEPARTMENT                    	and Bioscience
PR:LABORATORY                    	Kubanek Lab
PR:LAST_NAME                     	Brown
PR:FIRST_NAME                    	Emily
PR:ADDRESS                       	950 Atlantic Dr Atlanta, GA, 30332, USA
PR:EMAIL                         	julia.kubanek@biosci.gatech.edu
PR:PHONE                         	404-894-8424
PR:PROJECT_COMMENTS              	This study has 3 parts: 2 NMR (polar and non-polar metabolites) and MS
PR:CONTRIBUTORS                  	Emily R. Brown, Sam G. Moore, David A. Gaul, and Julia Kubanek
#STUDY
ST:STUDY_TITLE                   	NMR Predator Cues Target Signaling Pathways in Toxic Algal Metabolome (Non-polar
ST:STUDY_TITLE                   	metabolites)
ST:STUDY_TYPE                    	1H NMR Metabolomics to elucidate signaling pathway
ST:STUDY_SUMMARY                 	Metabolomics investigation of the phytoplankton Alexandrium minutum with and
ST:STUDY_SUMMARY                 	without copepod cues in order to explore cell signaling involved in toxin
ST:STUDY_SUMMARY                 	induction.
ST:INSTITUTE                     	Georgia Institute of Technology
ST:DEPARTMENT                    	School of Biological Sciences, School of Chemistry and Biochemistry, Center for
ST:DEPARTMENT                    	Microbial Dynamics and Infection, Parker H. Petit Institute for Bioengineering
ST:DEPARTMENT                    	and Bioscience
ST:LABORATORY                    	Kubanek Lab
ST:LAST_NAME                     	Brown
ST:FIRST_NAME                    	Emily
ST:ADDRESS                       	950 Atlantic Dr Atlanta, Georgia USA 30332
ST:EMAIL                         	julia.kubanek@biosci.gatech.edu
ST:PHONE                         	404-894-8424
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	40
ST:STUDY_COMMENTS                	Part 2 of 3. This part includes NMR analysis of non-polar metabolites using
ST:STUDY_COMMENTS                	oPLSDA. Parts 1 and 3 inlcude NMR analysis of polar metabolites and the
ST:STUDY_COMMENTS                	corresponding mass spectrometry metabolomics for both polar and non-polar
ST:STUDY_COMMENTS                	metabolites.
#SUBJECT
SU:SUBJECT_TYPE                  	Other organism
SU:SUBJECT_SPECIES               	Alexandrium minutum
SU:TAXONOMY_ID                   	39455
SU:GENOTYPE_STRAIN               	CCMP 113
SU:GENDER                        	Not applicable
#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           	-	Control 1	Treatment:Control	RAW_FILE_NAME=Control 1; RAW_FILE_NAME=Control 1; Cellular_toxicity (fmol)=0.3; Cells_per_mL=20547; Cells_in_polar_NMR_analysis=3821742; Polar_NMR_solvent_volume (uL)=224; Cells_in_nonpolar_NMR_analysis=5095656; Nonpolar_NMR_solvent_volume (uL)=224; Cells_in_polar_MS_analysis=1273914; Polar_MS_solvent_volume (uL)=280; Cells_in_nonpolar_MS_analysis=5095656; Nonpolar_MS_solvent_volume (uL)=922
SUBJECT_SAMPLE_FACTORS           	-	Control 2	Treatment:Control	RAW_FILE_NAME=Control 2; RAW_FILE_NAME=Control 2; Cellular_toxicity (fmol)=0.36; Cells_per_mL=20299; Cells_in_polar_NMR_analysis=3775614; Polar_NMR_solvent_volume (uL)=222; Cells_in_nonpolar_NMR_analysis=5034152; Nonpolar_NMR_solvent_volume (uL)=222; Cells_in_polar_MS_analysis=1258538; Polar_MS_solvent_volume (uL)=277; Cells_in_nonpolar_MS_analysis=5034152; Nonpolar_MS_solvent_volume (uL)=908
SUBJECT_SAMPLE_FACTORS           	-	Control 3	Treatment:Control	RAW_FILE_NAME=Control 3; RAW_FILE_NAME=Control 3; Cellular_toxicity (fmol)=0.4; Cells_per_mL=20670; Cells_in_polar_NMR_analysis=3844620; Polar_NMR_solvent_volume (uL)=226; Cells_in_nonpolar_NMR_analysis=5126160; Nonpolar_NMR_solvent_volume (uL)=226; Cells_in_polar_MS_analysis=1281540; Polar_MS_solvent_volume (uL)=282; Cells_in_nonpolar_MS_analysis=5126160; Nonpolar_MS_solvent_volume (uL)=1128
SUBJECT_SAMPLE_FACTORS           	-	Control 4	Treatment:Control	RAW_FILE_NAME=Control 4; RAW_FILE_NAME=Control 4; Cellular_toxicity (fmol)=0.45; Cells_per_mL=20299; Cells_in_polar_NMR_analysis=3775614; Polar_NMR_solvent_volume (uL)=222; Cells_in_nonpolar_NMR_analysis=5034152; Nonpolar_NMR_solvent_volume (uL)=222; Cells_in_polar_MS_analysis=1258538; Polar_MS_solvent_volume (uL)=277; Cells_in_nonpolar_MS_analysis=5034152; Nonpolar_MS_solvent_volume (uL)=1108
SUBJECT_SAMPLE_FACTORS           	-	Control 5	Treatment:Control	RAW_FILE_NAME=Control 5; RAW_FILE_NAME=Control 5; Cellular_toxicity (fmol)=0.29; Cells_per_mL=20670; Cells_in_polar_NMR_analysis=3844620; Polar_NMR_solvent_volume (uL)=226; Cells_in_nonpolar_NMR_analysis=5126160; Nonpolar_NMR_solvent_volume (uL)=226; Cells_in_polar_MS_analysis=1281540; Polar_MS_solvent_volume (uL)=282; Cells_in_nonpolar_MS_analysis=5126160; Nonpolar_MS_solvent_volume (uL)=1128
SUBJECT_SAMPLE_FACTORS           	-	Control 6	Treatment:Control	RAW_FILE_NAME=Control 6; RAW_FILE_NAME=Control 6; Cellular_toxicity (fmol)=0.46; Cells_per_mL=21165; Cells_in_polar_NMR_analysis=3936690; Polar_NMR_solvent_volume (uL)=231; Cells_in_nonpolar_NMR_analysis=5248920; Nonpolar_NMR_solvent_volume (uL)=231; Cells_in_polar_MS_analysis=1312230; Polar_MS_solvent_volume (uL)=289; Cells_in_nonpolar_MS_analysis=5248920; Nonpolar_MS_solvent_volume (uL)=1155
SUBJECT_SAMPLE_FACTORS           	-	Control 7	Treatment:Control	RAW_FILE_NAME=Control 7; RAW_FILE_NAME=Control 7; Cellular_toxicity (fmol)=0.43; Cells_per_mL=20299; Cells_in_polar_NMR_analysis=3775614; Polar_NMR_solvent_volume (uL)=222; Cells_in_nonpolar_NMR_analysis=5034152; Nonpolar_NMR_solvent_volume (uL)=222; Cells_in_polar_MS_analysis=1258538; Polar_MS_solvent_volume (uL)=277; Cells_in_nonpolar_MS_analysis=5034152; Nonpolar_MS_solvent_volume (uL)=1108
SUBJECT_SAMPLE_FACTORS           	-	Control 8	Treatment:Control	RAW_FILE_NAME=Control 8; RAW_FILE_NAME=Control 8; Cellular_toxicity (fmol)=0.41; Cells_per_mL=20794; Cells_in_polar_NMR_analysis=3867684; Polar_NMR_solvent_volume (uL)=227; Cells_in_nonpolar_NMR_analysis=5156912; Nonpolar_NMR_solvent_volume (uL)=227; Cells_in_polar_MS_analysis=1289228; Polar_MS_solvent_volume (uL)=284; Cells_in_nonpolar_MS_analysis=5156912; Nonpolar_MS_solvent_volume (uL)=1135
SUBJECT_SAMPLE_FACTORS           	-	Control 9	Treatment:Control	RAW_FILE_NAME=Control 9; RAW_FILE_NAME=Control 9; Cellular_toxicity (fmol)=0.34; Cells_per_mL=20423; Cells_in_polar_NMR_analysis=3798678; Polar_NMR_solvent_volume (uL)=223; Cells_in_nonpolar_NMR_analysis=5064904; Nonpolar_NMR_solvent_volume (uL)=223; Cells_in_polar_MS_analysis=1266226; Polar_MS_solvent_volume (uL)=279; Cells_in_nonpolar_MS_analysis=5064904; Nonpolar_MS_solvent_volume (uL)=1115
SUBJECT_SAMPLE_FACTORS           	-	Control 10	Treatment:Control	RAW_FILE_NAME=Control 10; RAW_FILE_NAME=Control 10; Cellular_toxicity (fmol)=0.34; Cells_per_mL=20670; Cells_in_polar_NMR_analysis=3844620; Polar_NMR_solvent_volume (uL)=226; Cells_in_nonpolar_NMR_analysis=5126160; Nonpolar_NMR_solvent_volume (uL)=226; Cells_in_polar_MS_analysis=1281540; Polar_MS_solvent_volume (uL)=282; Cells_in_nonpolar_MS_analysis=5126160; Nonpolar_MS_solvent_volume (uL)=1128
SUBJECT_SAMPLE_FACTORS           	-	Control 11	Treatment:Control	RAW_FILE_NAME=Control 11; RAW_FILE_NAME=Control 11; Cellular_toxicity (fmol)=0.4; Cells_per_mL=19433; Cells_in_polar_NMR_analysis=3614538; Polar_NMR_solvent_volume (uL)=212; Cells_in_nonpolar_NMR_analysis=4819384; Nonpolar_NMR_solvent_volume (uL)=212; Cells_in_polar_MS_analysis=1204846; Polar_MS_solvent_volume (uL)=265; Cells_in_nonpolar_MS_analysis=4819384; Nonpolar_MS_solvent_volume (uL)=1061
SUBJECT_SAMPLE_FACTORS           	-	Control 12	Treatment:Control	RAW_FILE_NAME=Control 12; RAW_FILE_NAME=Control 12; Cellular_toxicity (fmol)=0.43; Cells_per_mL=20423; Cells_in_polar_NMR_analysis=3798678; Polar_NMR_solvent_volume (uL)=223; Cells_in_nonpolar_NMR_analysis=5064904; Nonpolar_NMR_solvent_volume (uL)=223; Cells_in_polar_MS_analysis=1266226; Polar_MS_solvent_volume (uL)=279; Cells_in_nonpolar_MS_analysis=5064904; Nonpolar_MS_solvent_volume (uL)=915
SUBJECT_SAMPLE_FACTORS           	-	Control 13	Treatment:Control	RAW_FILE_NAME=N/A; RAW_FILE_NAME=Control 13; Cellular_toxicity (fmol)=0.31; Cells_per_mL=20299; Cells_in_polar_NMR_analysis=3775614; Polar_NMR_solvent_volume (uL)=222; Cells_in_nonpolar_NMR_analysis=5034152; Nonpolar_NMR_solvent_volume (uL)=222; Cells_in_polar_MS_analysis=1258538; Polar_MS_solvent_volume (uL)=277; Cells_in_nonpolar_MS_analysis=5034152; Nonpolar_MS_solvent_volume (uL)=1108
SUBJECT_SAMPLE_FACTORS           	-	Control 14	Treatment:Control	RAW_FILE_NAME=Control 14; RAW_FILE_NAME=Control 14; Cellular_toxicity (fmol)=0.36; Cells_per_mL=20175; Cells_in_polar_NMR_analysis=3752550; Polar_NMR_solvent_volume (uL)=220; Cells_in_nonpolar_NMR_analysis=5003400; Nonpolar_NMR_solvent_volume (uL)=220; Cells_in_polar_MS_analysis=1250850; Polar_MS_solvent_volume (uL)=275; Cells_in_nonpolar_MS_analysis=5003400; Nonpolar_MS_solvent_volume (uL)=1101
SUBJECT_SAMPLE_FACTORS           	-	Control 15	Treatment:Control	RAW_FILE_NAME=Control 15; RAW_FILE_NAME=Control 15; Cellular_toxicity (fmol)=0.37; Cells_per_mL=20052; Cells_in_polar_NMR_analysis=3729672; Polar_NMR_solvent_volume (uL)=219; Cells_in_nonpolar_NMR_analysis=4972896; Nonpolar_NMR_solvent_volume (uL)=219; Cells_in_polar_MS_analysis=1243224; Polar_MS_solvent_volume (uL)=274; Cells_in_nonpolar_MS_analysis=4972896; Nonpolar_MS_solvent_volume (uL)=895
SUBJECT_SAMPLE_FACTORS           	-	Control 16	Treatment:Control	RAW_FILE_NAME=Control 16; RAW_FILE_NAME=Control 16; Cellular_toxicity (fmol)=0.43; Cells_per_mL=20670; Cells_in_polar_NMR_analysis=3844620; Polar_NMR_solvent_volume (uL)=226; Cells_in_nonpolar_NMR_analysis=5126160; Nonpolar_NMR_solvent_volume (uL)=226; Cells_in_polar_MS_analysis=1281540; Polar_MS_solvent_volume (uL)=282; Cells_in_nonpolar_MS_analysis=5126160; Nonpolar_MS_solvent_volume (uL)=1128
SUBJECT_SAMPLE_FACTORS           	-	Control 17	Treatment:Control	RAW_FILE_NAME=Control 17; RAW_FILE_NAME=Control 17; Cellular_toxicity (fmol)=0.43; Cells_per_mL=21165; Cells_in_polar_NMR_analysis=3936690; Polar_NMR_solvent_volume (uL)=231; Cells_in_nonpolar_NMR_analysis=5248920; Nonpolar_NMR_solvent_volume (uL)=231; Cells_in_polar_MS_analysis=1312230; Polar_MS_solvent_volume (uL)=289; Cells_in_nonpolar_MS_analysis=5248920; Nonpolar_MS_solvent_volume (uL)=1155
SUBJECT_SAMPLE_FACTORS           	-	Control 18	Treatment:Control	RAW_FILE_NAME=Control 18; RAW_FILE_NAME=Control 18; Cellular_toxicity (fmol)=0.34; Cells_per_mL=21165; Cells_in_polar_NMR_analysis=3936690; Polar_NMR_solvent_volume (uL)=231; Cells_in_nonpolar_NMR_analysis=5248920; Nonpolar_NMR_solvent_volume (uL)=231; Cells_in_polar_MS_analysis=1312230; Polar_MS_solvent_volume (uL)=289; Cells_in_nonpolar_MS_analysis=5248920; Nonpolar_MS_solvent_volume (uL)=1125
SUBJECT_SAMPLE_FACTORS           	-	Control 19	Treatment:Control	RAW_FILE_NAME=Control 19; RAW_FILE_NAME=Control 19; Cellular_toxicity (fmol)=0.41; Cells_per_mL=20547; Cells_in_polar_NMR_analysis=3821742; Polar_NMR_solvent_volume (uL)=224; Cells_in_nonpolar_NMR_analysis=5095656; Nonpolar_NMR_solvent_volume (uL)=224; Cells_in_polar_MS_analysis=1273914; Polar_MS_solvent_volume (uL)=280; Cells_in_nonpolar_MS_analysis=5095656; Nonpolar_MS_solvent_volume (uL)=1122
SUBJECT_SAMPLE_FACTORS           	-	Control 20	Treatment:Control	RAW_FILE_NAME=Control 20; RAW_FILE_NAME=Control 20; Cellular_toxicity (fmol)=0.35; Cells_per_mL=19309; Cells_in_polar_NMR_analysis=3591474; Polar_NMR_solvent_volume (uL)=211; Cells_in_nonpolar_NMR_analysis=4788632; Nonpolar_NMR_solvent_volume (uL)=211; Cells_in_polar_MS_analysis=1197158; Polar_MS_solvent_volume (uL)=264; Cells_in_nonpolar_MS_analysis=4788632; Nonpolar_MS_solvent_volume (uL)=854
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 1	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 1; RAW_FILE_NAME=Copepodamide 1; Cellular_toxicity (fmol)=0.95; Cells_per_mL=19804; Cells_in_polar_NMR_analysis=3683544; Polar_NMR_solvent_volume (uL)=216; Cells_in_nonpolar_NMR_analysis=4911392; Nonpolar_NMR_solvent_volume (uL)=216; Cells_in_polar_MS_analysis=1227848; Polar_MS_solvent_volume (uL)=270; Cells_in_nonpolar_MS_analysis=4911392; Nonpolar_MS_solvent_volume (uL)=1081
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 2	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 2; RAW_FILE_NAME=Copepodamide 2; Cellular_toxicity (fmol)=0.78; Cells_per_mL=19309; Cells_in_polar_NMR_analysis=3591474; Polar_NMR_solvent_volume (uL)=211; Cells_in_nonpolar_NMR_analysis=4788632; Nonpolar_NMR_solvent_volume (uL)=211; Cells_in_polar_MS_analysis=1197158; Polar_MS_solvent_volume (uL)=264; Cells_in_nonpolar_MS_analysis=4788632; Nonpolar_MS_solvent_volume (uL)=1054
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 3	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 3; RAW_FILE_NAME=Copepodamide 3; Cellular_toxicity (fmol)=0.64; Cells_per_mL=21165; Cells_in_polar_NMR_analysis=3936690; Polar_NMR_solvent_volume (uL)=231; Cells_in_nonpolar_NMR_analysis=5248920; Nonpolar_NMR_solvent_volume (uL)=231; Cells_in_polar_MS_analysis=1312230; Polar_MS_solvent_volume (uL)=289; Cells_in_nonpolar_MS_analysis=5248920; Nonpolar_MS_solvent_volume (uL)=1155
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 4	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 4; RAW_FILE_NAME=Copepodamide 4; Cellular_toxicity (fmol)=1.02; Cells_per_mL=18938; Cells_in_polar_NMR_analysis=3522468; Polar_NMR_solvent_volume (uL)=207; Cells_in_nonpolar_NMR_analysis=4696624; Nonpolar_NMR_solvent_volume (uL)=207; Cells_in_polar_MS_analysis=1174156; Polar_MS_solvent_volume (uL)=228; Cells_in_nonpolar_MS_analysis=4696624; Nonpolar_MS_solvent_volume (uL)=1034
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 5	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 5; RAW_FILE_NAME=Copepodamide 5; Cellular_toxicity (fmol)=0.69; Cells_per_mL=20299; Cells_in_polar_NMR_analysis=3775614; Polar_NMR_solvent_volume (uL)=222; Cells_in_nonpolar_NMR_analysis=5034152; Nonpolar_NMR_solvent_volume (uL)=222; Cells_in_polar_MS_analysis=1258538; Polar_MS_solvent_volume (uL)=277; Cells_in_nonpolar_MS_analysis=5034152; Nonpolar_MS_solvent_volume (uL)=1108
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 6	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 6; RAW_FILE_NAME=Copepodamide 6; Cellular_toxicity (fmol)=0.74; Cells_per_mL=18938; Cells_in_polar_NMR_analysis=3522468; Polar_NMR_solvent_volume (uL)=207; Cells_in_nonpolar_NMR_analysis=4696624; Nonpolar_NMR_solvent_volume (uL)=207; Cells_in_polar_MS_analysis=1174156; Polar_MS_solvent_volume (uL)=258; Cells_in_nonpolar_MS_analysis=4696624; Nonpolar_MS_solvent_volume (uL)=1034
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 7	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 7; RAW_FILE_NAME=Copepodamide 7; Cellular_toxicity (fmol)=0.7; Cells_per_mL=19061; Cells_in_polar_NMR_analysis=3545346; Polar_NMR_solvent_volume (uL)=208; Cells_in_nonpolar_NMR_analysis=4727128; Nonpolar_NMR_solvent_volume (uL)=208; Cells_in_polar_MS_analysis=1181782; Polar_MS_solvent_volume (uL)=260; Cells_in_nonpolar_MS_analysis=4727128; Nonpolar_MS_solvent_volume (uL)=1041
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 8	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 8; RAW_FILE_NAME=Copepodamide 8; Cellular_toxicity (fmol)=0.74; Cells_per_mL=19433; Cells_in_polar_NMR_analysis=3614538; Polar_NMR_solvent_volume (uL)=212; Cells_in_nonpolar_NMR_analysis=4819384; Nonpolar_NMR_solvent_volume (uL)=212; Cells_in_polar_MS_analysis=1204846; Polar_MS_solvent_volume (uL)=265; Cells_in_nonpolar_MS_analysis=4819384; Nonpolar_MS_solvent_volume (uL)=861
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 9	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 9; RAW_FILE_NAME=Copepodamide 9; Cellular_toxicity (fmol)=0.89; Cells_per_mL=20299; Cells_in_polar_NMR_analysis=3775614; Polar_NMR_solvent_volume (uL)=222; Cells_in_nonpolar_NMR_analysis=5034152; Nonpolar_NMR_solvent_volume (uL)=222; Cells_in_polar_MS_analysis=1258538; Polar_MS_solvent_volume (uL)=277; Cells_in_nonpolar_MS_analysis=5034152; Nonpolar_MS_solvent_volume (uL)=1108
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 10	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 10; RAW_FILE_NAME=N/A; Cellular_toxicity (fmol)=0.85; Cells_per_mL=19928; Cells_in_polar_NMR_analysis=3706608; Polar_NMR_solvent_volume (uL)=218; Cells_in_nonpolar_NMR_analysis=4942144; Nonpolar_NMR_solvent_volume (uL)=218; Cells_in_polar_MS_analysis=1235536; Polar_MS_solvent_volume (uL)=272; Cells_in_nonpolar_MS_analysis=4942144; Nonpolar_MS_solvent_volume (uL)=1088
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 11	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 11; RAW_FILE_NAME=Copepodamide 11; Cellular_toxicity (fmol)=0.86; Cells_per_mL=19928; Cells_in_polar_NMR_analysis=3706608; Polar_NMR_solvent_volume (uL)=218; Cells_in_nonpolar_NMR_analysis=4942144; Nonpolar_NMR_solvent_volume (uL)=218; Cells_in_polar_MS_analysis=1235536; Polar_MS_solvent_volume (uL)=272; Cells_in_nonpolar_MS_analysis=4942144; Nonpolar_MS_solvent_volume (uL)=1088
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 12	Treatment:Copepodamide	RAW_FILE_NAME=N/A; RAW_FILE_NAME=Copepodamide 12; Cellular_toxicity (fmol)=0.82; Cells_per_mL=19061; Cells_in_polar_NMR_analysis=3545346; Polar_NMR_solvent_volume (uL)=208; Cells_in_nonpolar_NMR_analysis=4727128; Nonpolar_NMR_solvent_volume (uL)=208; Cells_in_polar_MS_analysis=1181782; Polar_MS_solvent_volume (uL)=260; Cells_in_nonpolar_MS_analysis=4727128; Nonpolar_MS_solvent_volume (uL)=1041
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 13	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 13; RAW_FILE_NAME=Copepodamide 13; Cellular_toxicity (fmol)=0.83; Cells_per_mL=18566; Cells_in_polar_NMR_analysis=3453276; Polar_NMR_solvent_volume (uL)=203; Cells_in_nonpolar_NMR_analysis=4604368; Nonpolar_NMR_solvent_volume (uL)=203; Cells_in_polar_MS_analysis=1151092; Polar_MS_solvent_volume (uL)=253; Cells_in_nonpolar_MS_analysis=4604368; Nonpolar_MS_solvent_volume (uL)=1013
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 14	Treatment:Copepodamide	RAW_FILE_NAME=N/A; RAW_FILE_NAME=Copepodamide 14; Cellular_toxicity (fmol)=0.71; Cells_per_mL=18319; Cells_in_polar_NMR_analysis=3407334; Polar_NMR_solvent_volume (uL)=200; Cells_in_nonpolar_NMR_analysis=4543112; Nonpolar_NMR_solvent_volume (uL)=200; Cells_in_polar_MS_analysis=1135778; Polar_MS_solvent_volume (uL)=250; Cells_in_nonpolar_MS_analysis=4543112; Nonpolar_MS_solvent_volume (uL)=1000
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 15	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 15; RAW_FILE_NAME=Copepodamide 15; Cellular_toxicity (fmol)=0.87; Cells_per_mL=19433; Cells_in_polar_NMR_analysis=3614538; Polar_NMR_solvent_volume (uL)=212; Cells_in_nonpolar_NMR_analysis=4819384; Nonpolar_NMR_solvent_volume (uL)=212; Cells_in_polar_MS_analysis=1204846; Polar_MS_solvent_volume (uL)=265; Cells_in_nonpolar_MS_analysis=4819384; Nonpolar_MS_solvent_volume (uL)=861
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 16	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 16; RAW_FILE_NAME=Copepodamide 16; Cellular_toxicity (fmol)=0.59; Cells_per_mL=19433; Cells_in_polar_NMR_analysis=3614538; Polar_NMR_solvent_volume (uL)=212; Cells_in_nonpolar_NMR_analysis=4819384; Nonpolar_NMR_solvent_volume (uL)=212; Cells_in_polar_MS_analysis=1204846; Polar_MS_solvent_volume (uL)=265; Cells_in_nonpolar_MS_analysis=4819384; Nonpolar_MS_solvent_volume (uL)=861
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 17	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 17; RAW_FILE_NAME=Copepodamide 17; Cellular_toxicity (fmol)=0.71; Cells_per_mL=19185; Cells_in_polar_NMR_analysis=3568410; Polar_NMR_solvent_volume (uL)=209; Cells_in_nonpolar_NMR_analysis=4757880; Nonpolar_NMR_solvent_volume (uL)=209; Cells_in_polar_MS_analysis=1189470; Polar_MS_solvent_volume (uL)=262; Cells_in_nonpolar_MS_analysis=4757880; Nonpolar_MS_solvent_volume (uL)=847
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 18	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 18; RAW_FILE_NAME=Copepodamide 18; Cellular_toxicity (fmol)=0.62; Cells_per_mL=19928; Cells_in_polar_NMR_analysis=3706608; Polar_NMR_solvent_volume (uL)=218; Cells_in_nonpolar_NMR_analysis=4942144; Nonpolar_NMR_solvent_volume (uL)=218; Cells_in_polar_MS_analysis=1235536; Polar_MS_solvent_volume (uL)=272; Cells_in_nonpolar_MS_analysis=4942144; Nonpolar_MS_solvent_volume (uL)=888
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 19	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 19; RAW_FILE_NAME=Copepodamide 19; Cellular_toxicity (fmol)=0.88; Cells_per_mL=18442; Cells_in_polar_NMR_analysis=3430212; Polar_NMR_solvent_volume (uL)=201; Cells_in_nonpolar_NMR_analysis=4573616; Nonpolar_NMR_solvent_volume (uL)=201; Cells_in_polar_MS_analysis=1143404; Polar_MS_solvent_volume (uL)=252; Cells_in_nonpolar_MS_analysis=4573616; Nonpolar_MS_solvent_volume (uL)=1007
SUBJECT_SAMPLE_FACTORS           	-	Copepodamide 20	Treatment:Copepodamide	RAW_FILE_NAME=Copepodamide 20; RAW_FILE_NAME=Copepodamide 20; Cellular_toxicity (fmol)=0.6; Cells_per_mL=18814; Cells_in_polar_NMR_analysis=3499404; Polar_NMR_solvent_volume (uL)=205; Cells_in_nonpolar_NMR_analysis=4665872; Nonpolar_NMR_solvent_volume (uL)=205; Cells_in_polar_MS_analysis=1166468; Polar_MS_solvent_volume (uL)=257; Cells_in_nonpolar_MS_analysis=4665872; Nonpolar_MS_solvent_volume (uL)=1027
#COLLECTION
CO:COLLECTION_SUMMARY            	Alexandrium minutum cells were collected by vacuum filtration onto GF/F filters
CO:COLLECTION_SUMMARY            	and quenched with liquid nitrogen. Frozen cells with filters were stored in foil
CO:COLLECTION_SUMMARY            	(previously muffled for 3 h at 450 °C) at -80 °C until extraction.
CO:COLLECTION_PROTOCOL_ID        	Predator Cues Target Signaling Pathways in Toxic Algal Metabolome_protocol.pdf
CO:SAMPLE_TYPE                   	Algae
CO:COLLECTION_METHOD             	Filtration and Freeze
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Twice, first at the start of the experiment and again 24 h later, 1.5 mL of
TR:TREATMENT_SUMMARY             	either 0.2 µM copepodamides (copepod cue) in DMSO (treatment, n=20) or DMSO
TR:TREATMENT_SUMMARY             	alone (control, n=20) were added aseptically to 300 mL cultures of Alexandrium
TR:TREATMENT_SUMMARY             	minutum resulting in a final concentration of 1 nM copepodamides.
TR:TREATMENT_PROTOCOL_FILENAME   	Predator Cues Target Signaling Pathways in Toxic Algal Metabolome_protocol.pdf
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Non-polar extracts were dissolved at a concentration equivalent to 2.27 x 107 A.
SP:SAMPLEPREP_SUMMARY            	minutum cells mL-1 in dimethyl sulfoxide d6 (99.9% atom d6-DMSO; Cambridge
SP:SAMPLEPREP_SUMMARY            	Isotope Labs) containing 0.1% trimethylsilane (TMS), as internal standard. The
SP:SAMPLEPREP_SUMMARY            	media blank extract was prepared in the smallest volume of solvent possible (175
SP:SAMPLEPREP_SUMMARY            	µL). The non-polar extracts were transferred to 3 mm NMR tubes, and analyzed
SP:SAMPLEPREP_SUMMARY            	using a Bruker Avance IIIHD 800 MHz NMR spectrometer equipped with a 3 mm triple
SP:SAMPLEPREP_SUMMARY            	resonance broadband cryoprobe. Spectra of non-polar extracts were acquired using
SP:SAMPLEPREP_SUMMARY            	a simple 1H NMR experiment (Bruker zg30 pulse sequence) with a spectral width of
SP:SAMPLEPREP_SUMMARY            	9.6 kHz centered at 4400.00 Hz over 320 scans. One treatment replicate was lost
SP:SAMPLEPREP_SUMMARY            	and therefore its spectrum was not acquired.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Predator Cues Target Signaling Pathways in Toxic Algal Metabolome_protocol.pdf
SP:EXTRACT_STORAGE               	-80℃
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance IIIHD
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	800 MHz
NM:NMR_PROBE                     	3 mm triple resonance broadband cryoprobe
NM:NMR_SOLVENT                   	Dimethyl sulfoxide d6 (99.9% atom d6-DMSO; Cambridge Isotope Labs) containing
NM:NMR_SOLVENT                   	0.1% trimethylsilane
NM:NMR_TUBE_SIZE                 	3 mm
NM:PULSE_SEQUENCE                	zg30
NM:NUMBER_OF_SCANS               	320
NM:SPECTRAL_WIDTH                	9.6 kHz
NM:BASELINE_CORRECTION_METHOD    	Spline
NM:BINNED_INCREMENT              	0.005 ppm
NM:BINNED_DATA_NORMALIZATION_METHOD	Probabilistic quotient normalized
NM:NMR_RESULTS_FILE              	Preprocessed_binned_nonpolar_NMRmetabolomics.txt	UNITS:area under the curve
#END