#METABOLOMICS WORKBENCH BDrotleff_20250207_014941 DATATRACK_ID:5600 STUDY_ID:ST003735 ANALYSIS_ID:AN006129 PROJECT_ID:PR002321
VERSION             	1
CREATED_ON             	February 18, 2025, 10:40 am
#PROJECT
PR:PROJECT_TITLE                 	Evaluation of in vitro pharmacodynamic drug interactions of
PR:PROJECT_TITLE                 	ceftazidime-avibactam with tigecycline in ESBL- (extended spectrum
PR:PROJECT_TITLE                 	beta-lactamase) and carbapenemase producing Escherichia coli
PR:PROJECT_SUMMARY               	Background: Combination therapy offers a promising option to enhance efficacy
PR:PROJECT_SUMMARY               	and prevent resistance. A comprehensive and quantitative assessment of the
PR:PROJECT_SUMMARY               	last-resort combination of ceftazidime/avibactam and tigecycline is not
PR:PROJECT_SUMMARY               	available. Objective: This study systematically investigated the pharmacodynamic
PR:PROJECT_SUMMARY               	interaction between ceftazidime/avibactam and tigecycline in clinical and
PR:PROJECT_SUMMARY               	isogenic Escherichia coli strains harbouring genes that encode various
PR:PROJECT_SUMMARY               	carbapenemases or ESBLs (extended spectrum beta-lactamases). Methods: An
PR:PROJECT_SUMMARY               	adaptive in vitro 'dynamic' checkerboard design and pharmacometric modelling
PR:PROJECT_SUMMARY               	were employed for the evaluation of pharmacodynamic interactions in fifteen
PR:PROJECT_SUMMARY               	bacterial isolates. Additionally, time-kill assays and metabolomic analyses were
PR:PROJECT_SUMMARY               	used to provide mechanistic insights. Metabolomic analysis: Mechanistical
PR:PROJECT_SUMMARY               	investigation of the PD interaction between ceftazidime/avibactam-tigecycline
PR:PROJECT_SUMMARY               	was studied in a selected clinical isolate of E. coli (strain JUM_JEA) using
PR:PROJECT_SUMMARY               	metabolomic analyses in mono- and combination treatment scenarios. Time-kill
PR:PROJECT_SUMMARY               	assays were conducted for ceftazidime/avibactam and tigecycline concentrations
PR:PROJECT_SUMMARY               	of 4 x MIC (minimum inhibitory concentration) as well as combinations of both
PR:PROJECT_SUMMARY               	antibiotics at 4 x MIC CZA – 4 x MIC TGC and growth controls as four
PR:PROJECT_SUMMARY               	replicates over 4 h with samples at 0, 2 and 4 h. Results: Antagonistic drug
PR:PROJECT_SUMMARY               	interactions between ceftazidime/avibactam and tigecycline were identified in
PR:PROJECT_SUMMARY               	the majority of tested strains. Time-kill assays confirmed antagonistic
PR:PROJECT_SUMMARY               	interactions, with tigecycline limiting ceftazidime/avibactam total killing.
PR:PROJECT_SUMMARY               	Metabolomic analyses of mono and combined drug exposure to bacteria revealed
PR:PROJECT_SUMMARY               	matching metabolomes in tigecycline alone and the combination with
PR:PROJECT_SUMMARY               	ceftazidime/avibactam, corroborating the identified antagonism between these
PR:PROJECT_SUMMARY               	drugs.
PR:INSTITUTE                     	European Molecular Biology Laboratory
PR:DEPARTMENT                    	EMBL Heidelberg
PR:LAST_NAME                     	Drotleff
PR:FIRST_NAME                    	Bernhard
PR:ADDRESS                       	Meyerhofstr. 1, Heidelberg, BW, 69117, Germany
PR:EMAIL                         	bernhard.drotleff@embl.de
PR:PHONE                         	none
PR:PUBLICATIONS                  	https://doi.org/10.1016/j.ijantimicag.2025.107457
PR:CONTRIBUTORS                  	Aneeq Farooq, Bernhard Drotleff, Niklas Kroemer, Mei-Ling Han, Jian Li, Jean
PR:CONTRIBUTORS                  	Winoc Decousser, David Schrey, Julien Buyck, Nicolas Grégoire, Patrice
PR:CONTRIBUTORS                  	Nordmann, Sebastian G. Wicha
#STUDY
ST:STUDY_TITLE                   	Evaluation of in vitro pharmacodynamic drug interactions of
ST:STUDY_TITLE                   	ceftazidime-avibactam with tigecycline in ESBL- (extended spectrum
ST:STUDY_TITLE                   	beta-lactamase) and carbapenemase producing Escherichia coli
ST:STUDY_SUMMARY                 	Background: Combination therapy offers a promising option to enhance efficacy
ST:STUDY_SUMMARY                 	and prevent resistance. A comprehensive and quantitative assessment of the
ST:STUDY_SUMMARY                 	last-resort combination of ceftazidime/avibactam and tigecycline is not
ST:STUDY_SUMMARY                 	available. Objective: This study systematically investigated the pharmacodynamic
ST:STUDY_SUMMARY                 	interaction between ceftazidime/avibactam and tigecycline in clinical and
ST:STUDY_SUMMARY                 	isogenic Escherichia coli strains harbouring genes that encode various
ST:STUDY_SUMMARY                 	carbapenemases or ESBLs (extended spectrum beta-lactamases). Methods: An
ST:STUDY_SUMMARY                 	adaptive in vitro 'dynamic' checkerboard design and pharmacometric modelling
ST:STUDY_SUMMARY                 	were employed for the evaluation of pharmacodynamic interactions in fifteen
ST:STUDY_SUMMARY                 	bacterial isolates. Additionally, time-kill assays and metabolomic analyses were
ST:STUDY_SUMMARY                 	used to provide mechanistic insights. Metabolomic analysis: Mechanistical
ST:STUDY_SUMMARY                 	investigation of the PD interaction between ceftazidime/avibactam-tigecycline
ST:STUDY_SUMMARY                 	was studied in a selected clinical isolate of E. coli (strain JUM_JEA) using
ST:STUDY_SUMMARY                 	metabolomic analyses in mono- and combination treatment scenarios. Time-kill
ST:STUDY_SUMMARY                 	assays were conducted for ceftazidime/avibactam and tigecycline concentrations
ST:STUDY_SUMMARY                 	of 4 x MIC (minimum inhibitory concentration) as well as combinations of both
ST:STUDY_SUMMARY                 	antibiotics at 4 x MIC CZA – 4 x MIC TGC and growth controls as four
ST:STUDY_SUMMARY                 	replicates over 4 h with samples at 0, 2 and 4 h. Results: Antagonistic drug
ST:STUDY_SUMMARY                 	interactions between ceftazidime/avibactam and tigecycline were identified in
ST:STUDY_SUMMARY                 	the majority of tested strains. Time-kill assays confirmed antagonistic
ST:STUDY_SUMMARY                 	interactions, with tigecycline limiting ceftazidime/avibactam total killing.
ST:STUDY_SUMMARY                 	Metabolomic analyses of mono and combined drug exposure to bacteria revealed
ST:STUDY_SUMMARY                 	matching metabolomes in tigecycline alone and the combination with
ST:STUDY_SUMMARY                 	ceftazidime/avibactam, corroborating the identified antagonism between these
ST:STUDY_SUMMARY                 	drugs.
ST:INSTITUTE                     	European Molecular Biology Laboratory
ST:DEPARTMENT                    	EMBL Heidelberg
ST:LAST_NAME                     	Drotleff
ST:FIRST_NAME                    	Bernhard
ST:ADDRESS                       	Meyerhofstr. 1, Heidelberg, BW, 69117, Germany
ST:EMAIL                         	bernhard.drotleff@embl.de
ST:PHONE                         	none
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Escherichia coli
SU:TAXONOMY_ID                   	562
SU:GENOTYPE_STRAIN               	JUM_JEA
#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           	E coli bacteria	Pellet_negG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_negProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_negProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_negQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_negX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_neg96_X4_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_posProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Pellet_posProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	RAW_FILE_NAME(Raw file name)=Pellet_posQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Pellet_posX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	RAW_FILE_NAME(Raw file name)=Pellet_pos96_X4_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_negProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_negProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_negQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_negX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_neg96_X4_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_1	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_2	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_3	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t0_4	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_G_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_1	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_2	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_3	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos
_G_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t2_4	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_1	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_2	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_3	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posG_t4_4	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_G_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posProcBlank_end	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_posProcBlank_end.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posProcBlank_start	Treatment:Blank | Timepoint:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=Supernatant_posProcBlank_start.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC01	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC01.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC02	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC02.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC03	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC03.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC04	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC04.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC05	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC05.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC06	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC06.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC07	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC07.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC08	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC08.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC09	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC09.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC10	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC10.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC11	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC11.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC12	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC12.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC13	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC13.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posQC14	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria medium supernatant QC	RAW_FILE_NAME(Raw file name)=Supernatant_posQC14.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X2_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t0_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos_X2_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X2_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X2_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t2_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos _X2_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_1	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos%_X2_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_2	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos&_X2_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_3	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos'_X2_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX2_t4_4	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X2_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos+_X3_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos,_X3_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos-_X3_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t0_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos._X3_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos1_X3_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos2_X3_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos3_X3_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t2_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos4_X3_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_1	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X3_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_2	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X3_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_3	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X3_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX3_t4_4	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos:_X3_t4_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos?_X4_t0_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos8_X4_t0_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos9_X4_t0_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t0_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos80_X4_t0_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos85_X4_t2_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos86_X4_t2_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos87_X4_t2_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t2_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos88_X4_t2_4.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_1	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos93_X4_t4_1.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_2	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos94_X4_t4_2.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_3	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos95_X4_t4_3.raw
SUBJECT_SAMPLE_FACTORS           	E coli bacteria	Supernatant_posX4_t4_4	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria medium supernatant	RAW_FILE_NAME(Raw file name)=Supernatant_pos96_X4_t4_4.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Time-kill assays were performed by inoculating and pre-incubating the bacterial
CO:COLLECTION_SUMMARY            	isolate (approx. 1 x 10^6 CFU/mL) in ca-MHB for 2 h at 37 °C ambient air before
CO:COLLECTION_SUMMARY            	adding ceftazidime/avibactam (CZA) and/or tigecycline (TGC). For bacterial cell
CO:COLLECTION_SUMMARY            	pellet analysis, samples were quenched in an ethanol/dry ice bath for 30 s,
CO:COLLECTION_SUMMARY            	centrifuged at 3,220 x g for 10 min to obtain cell pellets. After separating the
CO:COLLECTION_SUMMARY            	supernatant (250 μL per sample), cell pellets were resuspended twice in 0.5 mL
CO:COLLECTION_SUMMARY            	of 4 °C saline, centrifuged at 2,576 x g for 3 min, and stored at -80 °C until
CO:COLLECTION_SUMMARY            	analysis.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Mechanistical investigation of the PD interaction between
TR:TREATMENT_SUMMARY             	ceftazidime/avibactam-tigecycline was studied in a selected clinical isolate of
TR:TREATMENT_SUMMARY             	E. coli (strain JUM_JEA) using metabolomic analyses in mono- and combination
TR:TREATMENT_SUMMARY             	treatment scenarios. Time-kill assays were conducted for CZA and TGC
TR:TREATMENT_SUMMARY             	concentrations of 4 x MIC as well as combinations of both antibiotics at 4 x MIC
TR:TREATMENT_SUMMARY             	CZA – 4 x MIC TGC and growth controls as four replicates over 4 h with samples
TR:TREATMENT_SUMMARY             	at 0, 2 and 4 h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The methodology for sampling and preparation was adapted from the protocol
SP:SAMPLEPREP_SUMMARY            	described by Han et al. [DOI: 10.1128/AAC.02656-17]. For liquid
SP:SAMPLEPREP_SUMMARY            	chromatography-mass spectrometry (LC-MS/MS) analysis cell pellets were
SP:SAMPLEPREP_SUMMARY            	resuspended in 300 µL of a cold chloroform/methanol/water extraction solvent
SP:SAMPLEPREP_SUMMARY            	(1:3:0.9 v/v/v) augmented with isotope labelled amino acids (MSK-A2-1.2;
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories, MA, USA) as internal standards at a
SP:SAMPLEPREP_SUMMARY            	concentration of 0.5% in the final sample for untargeted metabolomics.To
SP:SAMPLEPREP_SUMMARY            	permeabilize the cells and facilitate the release of intracellular metabolites,
SP:SAMPLEPREP_SUMMARY            	the resuspended mixtures were subjected to a freeze-thaw cycle. This process
SP:SAMPLEPREP_SUMMARY            	involved freezing the mixture in liquid nitrogen followed by thawing on ice,
SP:SAMPLEPREP_SUMMARY            	which was repeated three times. Subsequently, the mixture was maintained on ice
SP:SAMPLEPREP_SUMMARY            	water for 15 min and vigorously resuspended using a vortex mixer. The obtained
SP:SAMPLEPREP_SUMMARY            	samples as well as the extracellular supernatant samples were then centrifuged
SP:SAMPLEPREP_SUMMARY            	with 300 µL of each sample at 14,000 x g and 4 °C for 10 min. A total of 50
SP:SAMPLEPREP_SUMMARY            	μL of the particle-free supernatant were then extracted via addition of 200 µL
SP:SAMPLEPREP_SUMMARY            	methanol (including internal standard). Samples were thoroughly vortexed and
SP:SAMPLEPREP_SUMMARY            	incubated for 20 min at -20 °C. After centrifugation for 10 min at 15,000 × g
SP:SAMPLEPREP_SUMMARY            	and 4 °C with a 5415R microcentrifuge (Eppendorf, Hamburg, Germany),
SP:SAMPLEPREP_SUMMARY            	supernatants were transferred and dried under a stream of nitrogen (Organomation
SP:SAMPLEPREP_SUMMARY            	Microvap, MA, USA). Dried samples were reconstituted in 50 µL of 80% methanol
SP:SAMPLEPREP_SUMMARY            	(v:v), vortexed, and centrifuged (see conditions described above). Ultimately,
SP:SAMPLEPREP_SUMMARY            	samples were transferred to silanized glass vials and directly injected into the
SP:SAMPLEPREP_SUMMARY            	analytical system.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS/MS analysis was performed on a Vanquish UHPLC system coupled to an
CH:CHROMATOGRAPHY_SUMMARY        	Orbitrap Exploris 240 high-resolution mass spectrometer (Thermo Fisher
CH:CHROMATOGRAPHY_SUMMARY        	Scientific, MA, USA) in negative and positive ESI (electrospray ionization)
CH:CHROMATOGRAPHY_SUMMARY        	mode. Chromatographic separation was carried out on an Atlantis Premier BEH
CH:CHROMATOGRAPHY_SUMMARY        	Z-HILIC column (Waters, MA, USA; 2.1 mm x 100 mm, 1.7 µm) at a flow rate of
CH:CHROMATOGRAPHY_SUMMARY        	0.25 mL/min. The mobile phase consisted of water:acetonitrile (9:1, v/v; mobile
CH:CHROMATOGRAPHY_SUMMARY        	phase A) and acetonitrile:water (9:1, v/v; mobile phase B), which were modified
CH:CHROMATOGRAPHY_SUMMARY        	with a total buffer concentration of 10 mM ammonium acetate, when analysing in
CH:CHROMATOGRAPHY_SUMMARY        	negative mode, and 10 mM ammonium formate, when analysing in positive mode. The
CH:CHROMATOGRAPHY_SUMMARY        	aqueous portion of each mobile phase was pH-adjusted (negative mode: pH 9.0 via
CH:CHROMATOGRAPHY_SUMMARY        	addition of ammonium hydroxide; positive mode: pH 3.0 via addition of formic
CH:CHROMATOGRAPHY_SUMMARY        	acid). The following gradient (20 min total run time including re-equilibration)
CH:CHROMATOGRAPHY_SUMMARY        	was applied (time [min]/%B): 0/95, 2/95, 14.5/60, 16/60, 16.5/95, 20/95. Column
CH:CHROMATOGRAPHY_SUMMARY        	temperature was maintained at 40 °C, the autosampler was set to 4 °C and
CH:CHROMATOGRAPHY_SUMMARY        	sample injection volume was 5 µL.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters Atlantis Premier BEH Z-HILIC (2.1 mm x 100mm, 1.7 μ"m)
CH:SOLVENT_A                     	90% water/10% acetonitrile; 10 mM ammonium formate pH3
CH:SOLVENT_B                     	90% acetonitrile/10% water; 10 mM ammonium formate pH3
CH:FLOW_GRADIENT                 	time [min]/%B: 0/95, 2/95, 14.5/60, 16/60, 16.5/95, 20/95
CH:FLOW_RATE                     	0.25mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Analytes were recorded via a full scan with a mass resolving power of 120,000
MS:MS_COMMENTS                   	over a mass range from 60 – 900 m/z (scan time: 100 ms, RF lens: 70%). To
MS:MS_COMMENTS                   	obtain MS/MS fragment spectra, data dependent acquisition was carried out
MS:MS_COMMENTS                   	(resolving power: 15,000; scan time: 22 ms; stepped collision energies [%]:
MS:MS_COMMENTS                   	30/50/70; cycle time: 900 ms). Ion source parameters were set to the following
MS:MS_COMMENTS                   	values: spray voltage: 4100 V (positive mode), sheath gas: 30 psi, auxiliary
MS:MS_COMMENTS                   	gas: 5 psi, sweep gas: 0 psi, ion transfer tube temperature: 350 °C, vaporizer
MS:MS_COMMENTS                   	temperature: 300 °C.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	Pellet_posProcBlank_end	Pellet_posProcBlank_start	Pellet_posG_t0_1	Pellet_posG_t0_2	Pellet_posG_t0_3	Pellet_posG_t0_4	Pellet_posG_t2_1	Pellet_posG_t2_2	Pellet_posG_t2_3	Pellet_posG_t2_4	Pellet_posG_t4_1	Pellet_posG_t4_2	Pellet_posG_t4_3	Pellet_posG_t4_4	Pellet_posQC04	Pellet_posQC05	Pellet_posQC06	Pellet_posQC07	Pellet_posQC08	Pellet_posQC09	Pellet_posQC10	Pellet_posQC11	Pellet_posQC12	Pellet_posQC13	Pellet_posQC14	Pellet_posX2_t0_1	Pellet_posX2_t0_2	Pellet_posX2_t0_3	Pellet_posX2_t0_4	Pellet_posX2_t2_1	Pellet_posX2_t2_2	Pellet_posX2_t2_3	Pellet_posX2_t2_4	Pellet_posX2_t4_1	Pellet_posX2_t4_2	Pellet_posX2_t4_3	Pellet_posX2_t4_4	Pellet_posX3_t0_1	Pellet_posX3_t0_2	Pellet_posX3_t0_3	Pellet_posX3_t0_4	Pellet_posX3_t2_1	Pellet_posX3_t2_2	Pellet_posX3_t2_3	Pellet_posX3_t2_4	Pellet_posX3_t4_1	Pellet_posX3_t4_2	Pellet_posX3_t4_3	Pellet_posX3_t4_4	Pellet_posX4_t0_1	Pellet_posX4_t0_2	Pellet_posX4_t0_3	Pellet_posX4_t0_4	Pellet_posX4_t2_1	Pellet_posX4_t2_2	Pellet_posX4_t2_3	Pellet_posX4_t2_4	Pellet_posX4_t4_1	Pellet_posX4_t4_2	Pellet_posX4_t4_3	Pellet_posX4_t4_4
Factors	Treatment:Blank | Timepoint:Blank | Sample source:Blank	Treatment:Blank | Timepoint:Blank | Sample source:Blank	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:Control | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:QC | Timepoint:QC | Sample source:E coli bacteria cell pellet QC	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 0MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:0MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:0h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:2h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet	Treatment:4MIC CZA - 4MIC TGC | Timepoint:4h | Sample source:E coli bacteria cell pellet
Phenylethanolamine*	32841	39896	7422378	8023388	6896474	8345945	3983426	3328824	4004182	3411133	2141330	2103011	2231202	2625040	4771350	4761758	4481860	4502710	4468010	4483646	4415452	4265290	4701195	4418782	4384122	5935006	6006136	4358128	5871775	4197721	4560881	4332964	4112927	5305581	7381553	3838973	4252197	8680840	5753495	7160598	5785500	3316084	3949705	4768226	4405623	4153941	3111468	10194436	6904943	3456888	4447432	4872740	4698753	4288570	4361984	5145574	5492847	4087799	4492138	4541860	4661038
1-Methylguanine	3431	2950	457245	793465	1091476	906338	687692	487866	447453	382782	328452	343500	329275	357855	743651	742670	750388	733808	752076	781346	749157	720373	744502	750558	749186	600485	692228	475412	459562	785312	716844	755982	696407	316502	410801	482162	472898	907310	845709	1019301	1379590	970707	1114220	1090129	1047976	820156	917951	765072	1358457	917191	889924	832254	990208	1006789	1085133	1098535	955805	1235176	997462	1190932	1116491
2-Deoxyadenosine	2800	6477	890384	1455853	1821805	2169822	1874904	1353986	3720304	2892872	2740254	2783542	2946912	2617616	1704553	1653731	1425180	1334757	1333627	1237823	1279911	1302760	1281564	1307623	1318772	888675	996540	423772	1049229	852778	857454	876477	1243536	1313571	1089406	873830	1074806	1825586	962896	1380662	2044694	1682173	1527016	6268998	3670724	368172	1282231	822661	2113846	826642	1200878	1048251	943185	1372136	1355513	1296380	1033529	1291231	1080617	843520	1046286
Adenine	681266	358508	23419044	29464552	23479926	27663592	16949292	11669156	41590672	29119136	20495108	12402702	10612904	11413003	23467256	21957286	20353900	18765462	18386558	17426426	17290922	17825866	17613700	17923914	18150652	20300168	19350382	12469361	20743178	23328536	27655326	29282936	31562602	28883974	20439682	8350548	21148894	38989020	22031226	24895666	13797250	15470299	13909616	29440268	20642096	6139173	8963497	6820286	12588440	17619630	21132226	16582175	42231028	21864812	20404390	16258723	16008915	17078974	15049693	13702426	22093118
Adenosine	190838	374633	65195156	39412384	43757684	51378320	47302868	41075664	103441384	65957848	61409956	51058512	49268800	48185268	43728132	42781900	38744888	36280048	35291080	35824904	33739516	36284868	34822640	35736524	36669776	39627816	34642772	12834653	28421568	55145760	84074896	85040544	104035904	99251720	64156816	57168064	67771624	74028936	42479656	50066816	48720248	11259515	10338766	31231638	22227938	3944668	10798709	7044464	12637810	29022668	39875160	45490312	56331952	28280236	25352744	21335594	18342542	18062204	14228553	14705890	17711286
Alanine	100413	135170	3550502	3454718	3248396	3556159	2654490	2247616	3073746	2684830	2740082	2615129	3202652	2904666	3808046	3792100	3597197	3508582	3138776	2947946	3170170	3483906	3374634	3347412	3213461	3221836	2953944	2299774	3142099	2521754	2635763	1695306	1486074	3838142	4787280	3212011	3605530	5762152	3781084	4924308	3925037	3524309	4159166	5366310	4366538	3730553	3970189	5776835	6800452	2821334	3022364	3293261	3268676	4159367	3660167	4484299	4668869	2980264	3159150	3866971	3206388
Arginine	66677	121505	59626464	71124144	66009572	64019712	65355740	51185896	53797204	54043312	44867924	44471000	41732344	43371700	67196816	62771632	60147472	61131284	58240420	59985316	58415852	60334052	57957148	59498140	58925376	55506584	55107928	41476596	51895840	64388444	55381976	44162672	27859474	55344768	63172324	57475832	55959984	49282024	29117480	40256596	45480316	83308584	82462936	101556600	101962440	62828008	65141520	83596112	88120768	32219106	33869132	37455196	37201856	77281040	85809384	99088552	80595448	57499392	50852872	47030696	59139304
beta-Homoproline*	122964	69520	3592577	4326092	5020928	5059348	5524139	5920094	7491210	6673002	5369717	5229030	5008094	4901488	5792530	5986214	5758946	5630552	5485491	5826955	5638902	5542088	5576190	5776046	5455996	3365696	4266422	3202870	3439963	11432238	8321938	6606738	6669188	5023269	6048857	6259488	6531813	6718876	5454920	5974610	8370047	2661207	2439913	4627045	4230850	2088487	4519550	4907219	6353196	4648564	5170883	6707144	7459285	4838196	5521490	4893224	3809026	3691063	2484130	2876409	2790108
Betaine	1362936	1818445	1955579904	1780243968	1910540416	1864812416	2201659392	1892655616	1876898688	1970781440	2107015296	2043425920	1960877184	1967023744	1916154752	1849436544	1914520704	1879149440	1854538880	1771867264	1813255424	1842754304	1825564544	1847681920	1807651840	2003187328	1966777344	1898319744	1949296896	1093711104	950838144	503098656	472785504	1132938880	906188480	1020715712	1061596864	2141778432	2042564224	2131000576	2177587456	1777770240	1795073024	1939151104	1863182848	1715090560	1682660352	1702796160	1980560896	1864948480	1851023488	1809767936	1681625472	1507977856	1494160512	1558841984	1542769408	1433037952	1103449088	1093398144	1008249600
Cadaverine*	434536	743766	16936736	14254859	17330732	12232132	300915392	306442656	328577920	315391264	365708736	353871552	362609152	370683648	239793776	222133504	216633616	215260576	204812928	212982208	207936736	209880832	202674176	201441104	204531872	13647391	10728897	12891305	21299186	329281600	288001728	249160976	160680384	347541888	354077056	392491264	399294624	65062020	35736240	43527300	60419940	73044368	72853376	60678408	67980376	126920216	109738256	111982320	165796176	91488744	109443496	116350312	153413824	248982048	261509808	239610016	258790896	262251152	202692384	193914496	272680416
Carnitine	47867	302251	6484971	5903483	6007622	6377688	12710961	12513047	18271042	15027896	30004686	37909544	46319080	33304184	16539273	11778793	15339008	10942535	9696008	10607920	10138989	11064796	10829514	12092759	12843372	5372839	4517844	2709556	3250443	16218737	14267700	2360520	2152814	45760704	16727541	37876024	30824450	8336052	5105297	5786607	10432109	5173682	7170518	11075370	8133076	5950653	4814328	8038775	14498692	3776036	3440227	4853834	6305105	8808025	5979272	7691554	7039092	8750381	4659770	5176062	5857832
Choline	229202	567241	50729480	56701940	53191944	57661636	22096976	15162118	17497142	19431030	10774869	12463068	15863254	14217536	46033736	46739312	46498320	44244608	44944704	46029072	45125728	43745668	45493036	46539420	44706072	34056920	49131416	45481928	60727512	12595245	14906973	9650075	8476150	17328840	31053698	14789219	15027508	91683744	74364120	94274528	82685368	99202080	109285408	147703872	107173840	81110056	87446456	120039912	120418616	39554692	55800028	62418516	60032452	41275264	45069992	48300960	47343192	31812080	28857522	38143020	29168874
Citrulline	3497	6817	462095	579385	650882	721917	233736	279842	385900	330051	475836	661423	997397	1041812	389507	403923	390364	376224	392577	401731	369845	402558	411715	364766	388001	315904	406844	284807	362154	424573	375194	204368	141591	367272	487882	436328	464359	657958	448100	594404	665216	359215	390839	457235	466394	259311	280129	330056	341951	469339	441631	453405	529025	331633	305778	411980	377253	241642	165764	222527	198566
Creatinine	29665	40879	1295019	1586686	1052559	1385763	275059	262248	330082	333923	227895	251640	299180	315832	757982	798582	772221	678084	736121	711076	691368	690809	775954	774368	724996	1162234	1015338	686336	1158684	493697	643586	450626	400192	809835	1717461	511483	587931	1799043	1107600	1294039	746049	441422	633143	728297	592475	782043	357116	2627335	968488	490244	674546	693726	803515	870869	785601	1003942	1167712	749447	917178	890184	947286
Cytosine	56672	41966	834642	1028151	1018723	1107314	769340	601802	1465232	1309657	1085963	1026011	1194460	1021842	1428340	1353475	1379920	1278021	1276019	1240238	1296544	1223913	1232581	1447153	1302306	1666132	1491419	993918	1860992	1089783	991418	986757	1088362	1192681	999472	749118	1085378	5133635	2847725	4141949	1446764	1054101	950001	2089808	1217974	524206	820334	1808908	1395731	1096887	1352698	1384571	2898273	1142303	1643176	974210	1434027	1058740	754447	747050	629297
Deoxycarnitine*	22095	30508	247351	262618	139041	195257	2734663	3908878	3667162	3703506	8197914	10956812	13449878	10404572	2971364	2111152	2379606	1402999	1170356	1854179	1517715	1411856	1554785	1716274	1793808	169553	130476	119780	262606	3109751	2281300	1568503	1203456	5542172	4760309	6448252	4249122	250634	167887	134061	300804	351487	247537	385638	260504	328496	263877	342908	553192	239192	267491	301196	360890	506504	354049	315485	366269	354320	219296	231320	234717
Ethanolamine*	38549	24910	852787	599618	598254	555043	136215	113247	155638	157378	112848	118033	104911	147500	475451	499299	482252	468895	483212	515531	472055	491274	477785	498968	455833	436228	412663	384140	354150	652485	616056	485890	403419	314299	346898	262537	316693	530491	415592	542566	513686	615868	616040	725190	554307	225061	304758	283107	448465	733847	783378	759471	791785	981020	639643	629057	738782	416682	510524	744223	598383
FAD	0	0	455277	472721	559099	591024	522832	458681	449863	447800	399538	430390	407025	437598	317474	318620	322676	323735	328324	354465	350199	349178	371670	382299	360818	433367	503443	363477	338567	394470	279450	246478	154139	233061	276927	343280	332578	383247	304984	394854	461336	208781	195180	254782	254564	123112	214991	150803	269108	412214	402182	408137	399125	273261	261848	278593	263762	254219	220072	214902	245918
Flavin mononucleotide	0	0	432147	487058	530817	553870	746123	761342	772427	816285	829080	857133	838866	820905	439511	477004	441401	462979	452537	463895	464618	498092	464905	468451	447940	423563	437501	380924	383939	649210	544663	498847	416877	592325	577009	782680	676275	403069	339453	395185	478369	225590	242683	232268	263517	165208	225780	165129	292556	363924	375437	380119	353630	274599	277327	282816	262580	246685	233874	255223	261365
Glutamine	3390	20128	8586827	9350085	10769868	11636068	4233054	2999560	2788223	2057170	2248483	2373815	1720210	1574698	4564750	4721042	4673522	4551008	4555130	4412542	4597771	4762401	4597950	4663276	4561174	7122720	6782540	5222256	4754500	326265	254322	125855	106985	1127686	981546	1333240	872834	8774716	5656682	6726395	5990972	7819682	7975698	9560620	8941037	6684120	8200922	4799598	8535188	2852213	2191492	2024145	1982507	2884629	3680640	3687268	3293907	2768498	2043585	1481764	1749079
Guanine	18307	10881	12144106	11540602	13636477	11495268	3010318	2043365	2368710	2102818	2733924	1980673	1526711	1855704	24190044	23895068	25483942	24235480	24225386	22844442	22544208	23611898	22956074	24150308	24418036	15584682	16536803	15467068	17483436	5060910	4994326	5807698	5766862	3592060	3422102	3713051	4295673	45523268	36376872	50117836	44068860	40813112	40679556	48215100	38802412	27088556	38814624	26335566	42677076	35281728	40884532	42899460	35730444	44475792	45034060	46774692	44779096	45941464	43869152	53693220	52336804
Histamine	45409	45221	8626486	7729684	6311490	4996794	2615377	3194752	5616271	4796573	7622037	6999747	10595030	8990891	7027644	6382669	5716876	5608994	4858042	4988070	5580287	5828980	5774712	5683508	5141400	1964625	1888489	3068512	2447070	2807042	2380626	1564843	892257	8302605	10439899	8256608	9063207	5717189	2232501	2450629	3347608	5423558	3885452	8821232	4287208	1098576	2941543	1747024	3394670	7010556	5659890	6290712	12935488	9927671	10190594	8861532	9220871	5368356	3069993	3613920	4747034
Histidine	99922	87322	24024302	29173094	28424278	32409964	17971472	16784188	20669494	19272792	19926290	23145300	24959794	27099190	22940570	22365060	22319798	21456192	21273536	20839356	21538248	23281952	23109598	22331388	20863074	17234388	21738068	14340945	18939292	22469466	18124852	10336375	5461348	25792308	35943444	29943860	32796560	29005546	17724686	24014460	22955224	15878497	18168058	23240084	22102266	15383495	17863412	30553072	37657720	14559295	16015249	18127060	18672002	20104066	22316186	24521388	24620926	18354040	17280156	15281030	18452386
Homocitrulline	12044	42255	92893	93723	90615	89596	106724	175429	243303	203948	227599	273009	365936	380936	156338	156670	141336	154836	141030	136247	133323	161168	138154	136879	119452	71942	83948	51739	76316	336823	296917	195745	161308	368830	434270	418398	461647	103139	71188	88822	71874	65061	58139	81935	84677	76051	73655	78066	79544	73252	64861	66761	64935	90102	80626	93092	113092	73783	61738	82086	71229
Homocysteine	0	1746	288394	282193	324815	262904	954475	898922	1087666	903292	576928	500198	539943	531839	339240	321072	348000	332179	289390	305961	308613	334173	295041	295807	310900	270653	257317	254758	258613	771095	707957	644145	467525	256920	270568	280831	283070	310181	262686	271124	355497	105266	91405	107680	145324	42716	58480	22157	68220	265709	299369	302460	379812	182681	162350	140675	136626	133580	73009	112143	98770
Hypoxanthine	88797	85686	111577416	108038280	120777928	114685896	103847456	78184888	95317728	89244832	66698168	51738552	43586880	54788264	95969904	97171992	96816920	92612432	94034128	93043856	92253544	94072288	94282208	94278784	95198160	85249144	85576208	71443696	105875024	99779512	100230072	134280400	121709784	88517256	75657552	73071000	80021144	120806912	90538448	128079104	133558672	104464448	100400616	118003000	108522720	70081312	91028720	65480184	139543152	119770456	106814984	125207960	113869656	108597320	102333456	107011040	106062120	114673648	110645504	117516016	128674304
Isoleucine	215723	340886	42627648	43324180	40106880	45006840	25380882	22616682	28152666	25162002	18502794	18316968	19932816	21407596	27831674	29289346	27577504	26933758	26434440	27454294	26309356	26852036	25754410	25944668	27089508	32574316	34710740	23306582	31576074	24039190	23292118	20914378	17365708	32010840	42317652	28861412	28474172	50583308	35555476	44812216	37125464	18045226	23584928	28793572	26142510	22497314	19978138	43226864	40446244	19721146	24135136	26224324	24733774	24619740	22481828	27269724	29218660	21127432	23039750	24327980	23478100
Leucine	246861	382171	90429456	100043528	91482440	105246504	52497260	46216020	53281276	54432024	40301052	42043200	44235704	45810884	68742888	67513000	64942508	63010148	63018792	60802244	62093256	59692384	62283428	64937000	61894788	86779288	81829312	55039732	81564448	52288044	54274852	44723440	38168160	74011344	105124944	66315576	61948324	120107080	82150584	106851936	77990944	47107012	60648556	68649880	66125960	59830896	48063528	129603968	89434040	47737032	58844088	63219688	61334164	60177472	59163956	69384032	73858376	50578164	53986308	57722160	59739804
Lysine	19244	41181	94754136	111076736	105404936	111174168	7186818	5681195	6199892	7770024	8288586	8339808	9667278	9142706	56959568	58299416	59821364	62024572	59099036	59537204	56690948	60185528	58173528	57824240	59044288	70691152	78039904	64207216	70552184	3016925	2866596	1620875	936900	3096498	5540555	3835508	3760154	124752472	102883496	126628320	119991344	162481696	150746480	179253632	163147568	84969776	107178760	131707416	131060536	65141512	61575840	63902556	42071928	49626648	45561152	58548192	65765216	33401658	29315622	33128660	16940798
Methionine	36212	85258	16444415	18298396	18242910	20677910	1217693	1182940	2034979	1878740	4574362	5093888	6946816	7708476	11698864	11030051	10603311	10508779	9853104	10120871	10353591	10949300	10744494	10887856	10823139	15697739	16070262	11486960	15510042	8595213	8688129	4949258	4765216	14488184	18372594	12682157	13379904	24327808	15423605	19680924	17168794	8574692	10753788	12863624	13021726	10955411	10523439	20833388	19627338	10459365	9759099	10464561	11677988	9729595	9152920	11420677	11767391	9098047	9301584	10250656	9403639
Methylguanine*	14726	6517	1353284	1654125	2263451	1934358	1530298	1205472	1295747	1141649	1011489	987823	1016265	1028752	1623088	1743065	1645509	1576613	1571393	1468954	1479984	1579537	1568096	1648695	1646277	1713585	1309146	856208	1100749	1880392	2552266	3721570	3073399	1621323	1132939	1278947	1517111	2205097	1608842	2136688	2091656	1962628	1654060	2339900	2290366	1081649	1606641	1063371	1773491	2685006	3221215	3035578	1950987	3484162	2974199	2879532	2777914	3113353	3026438	3543926	3535836
N,N-Dimethyldodecylamine N-oxide*	362822	337454	59295	134790	206947	4840457	143896	157669	152071	115896	151423	235964	119757	108090	2039797	1975684	1875684	1521399	1515054	1863904	1499529	1661415	1757627	1759989	2081398	228228	3026692	169812	166485	3212912	3829402	204736	457800	135753	140800	147498	944354	111817	123767	350116	3477809	109722	3523977	1767448	130300	4000727	123013	499571	4807055	680652	97100	558743	298366	170869	278787	349556	146794	391670	132573	306599	2196602
N,N-Dimethylglycine*	341315	190958	10998879	11894447	10116967	7359370	1773519	1362832	1945942	2007057	2800960	3066217	3799548	3672946	3627277	3697476	3702787	3447545	3365803	3326639	3552124	3579465	3582613	3589233	3566388	4165754	3539905	5419092	3396922	869546	808505	702437	586669	1746282	2028985	2357796	2404108	5892538	3325149	3654643	2792966	1807956	1691078	2851781	2088014	1264077	1572030	1599214	1917949	3260551	3056870	2708917	7021364	5518742	5482017	3458618	3704578	3094657	2206822	2813172	3362102
N8-Acetylspermidine	658691	404997	1130230016	961819904	1066055744	1226095104	665628608	743674880	737803584	701150528	331321696	294713344	386849568	394481120	1014872128	976600576	946029568	905805952	902528128	944798784	927633856	938730688	929094336	950667008	931503744	990507840	1117750912	1025311360	1102342912	491580672	457521824	515642624	378818752	518944544	512565952	601780864	604838592	1181951616	955966080	1062193536	1188476160	1272411136	1223207040	1423692160	1227407488	958992064	1161323136	1040448128	1385303808	1281362688	1359534848	1402451712	1534183168	1011490112	1093559296	1069621312	1041910720	950333376	802169600	564355520	880695360
N-Acetyl-lysine*	2911	4534	81084	75645	91626	90052	20589	20132	25114	14637	8564	9031	13715	8880	124526	141703	120014	116239	119678	117205	124473	129281	128812	119665	122334	54598	67175	50248	63326	13832	16914	16773	8904	12111	25515	16135	13658	138850	102062	143199	146963	269696	323682	408658	468139	285140	384050	266714	488271	99886	113761	128529	101777	206135	285100	264698	234323	256262	209192	146923	235547
N-Acetylputrescine*	92913	62215	81199696	111063720	99614384	143321504	10726414	45893332	49666356	35228124	2154074	1602111	3796217	4949970	103695600	104114968	99611608	89645864	87550976	91148328	95007440	90289552	92329144	88968144	91936040	44653764	53007536	65518248	93917368	58015180	67273704	122665360	75385280	64384608	84091592	60228820	72958440	102467496	81532352	109988768	169278736	192818368	192501440	290859360	301660960	176378688	219145312	181426368	295553024	92154544	152206464	203858528	213338016	211208256	241173408	263809520	228615520	170805504	166052448	126990776	215053216
NAD	6788	0	32532774	35949128	41270596	43890504	47372424	41965364	44802856	43142376	39278652	43743240	40013228	42682480	41467936	41493736	40700108	41098452	40616800	38920840	41992328	42953480	42110396	42242900	41820520	28930788	33924772	27589662	29340752	41616020	32061800	22826546	12797061	26621284	30407494	37967224	37642900	38421404	30294662	38011092	42509872	41884892	42785624	48049136	51501072	29448220	38751980	25692528	48597096	38341872	39200972	41338852	35092972	47479056	59182888	55169952	51295804	58278712	50157160	30905648	57673056
Niacin	50670	56760	200966	227631	241444	208667	258084	276380	770084	573897	269018	247956	268036	264782	694659	541462	621374	498953	554639	455653	462799	496697	517597	498505	541260	223152	219781	236107	314358	2352747	1807400	1645332	1865834	351235	389219	160441	273312	325463	192781	217020	240483	261638	219934	378611	264561	395360	430655	439960	601439	329490	378838	361224	459864	573964	507170	540964	382827	1107134	1663800	952960	2537504
Ornithine*	33870	25102	164600	165244	154759	179273	61320	64284	63649	49483	51197	63646	60206	55853	116306	128098	108255	117568	111594	123440	127192	111899	123854	128358	125014	136723	156121	127371	123762	74773	50968	43956	38752	95403	136928	96090	95763	168855	135841	127607	218632	150693	147553	172190	128234	158425	150488	288497	231562	88875	92583	88655	122937	138830	144865	147994	169237	116694	120748	170602	98779
Pantothenic acid	6717	37489	38077772	53408952	62323820	65608080	73780832	80211136	86284472	86143712	30154470	38597912	46565860	50838044	43031628	37436264	40702016	38717716	40320440	38307340	37162864	37709864	38817676	37764676	35732936	44237068	48999240	43179220	47904160	81811464	52863212	30199154	26213592	24363504	42673456	44447576	38597120	45724892	39754128	50893572	73985480	8519392	7970652	10093486	11110542	6376382	6988804	7537112	13409492	32092390	34102368	34645780	48725184	11080270	12736771	12379858	15421588	13605774	8436120	4941702	10371091
Phenethylamine*	51799	47020	700789	531014	408483	463967	213473	223930	275627	240392	179537	168715	189389	202823	339318	352178	343937	346310	333219	386358	328018	353319	321179	355834	315578	363526	431167	292758	430335	221026	259144	179169	167580	282459	503465	213468	243693	551562	403592	441556	509716	223561	270085	318065	267341	301578	200759	933290	731374	303511	293694	297513	657389	407780	362838	413315	457945	377071	412747	354493	399131
Phenylalanine	140372	265625	57766656	61860880	54410928	63040652	30424460	27101312	31608080	27250720	17791610	17862710	18506456	21320364	36130412	36110428	36631016	34905680	34953428	34668192	34870836	34730056	34675140	35440708	35456624	48209780	47356160	35337904	46681884	31979930	35166868	33689936	32729200	39696596	55880956	29275466	32244338	66489040	44530384	57745484	44804700	25697966	31882774	36242236	34590288	32518100	25471778	77834680	51944740	27340586	34635052	37033936	36095468	34079828	33556312	39683328	44109812	32564066	35100428	36551160	36342156
Pipecolic acid	62953	52268	332353	347472	388758	380699	218632	195196	277800	215728	234009	212083	259778	249387	263042	279099	268348	281790	272131	236917	267010	295579	253172	283307	276951	282177	291446	235553	301460	289189	233779	167580	140427	327565	328433	289217	302249	403692	296129	369470	350088	227435	255292	267136	298437	265222	283661	344807	468103	176673	197995	188769	213853	223119	233474	248112	271231	176648	165276	200396	170635
Proline	378262	393523	140438224	192133584	167652400	180630016	125580984	159800400	211037216	206178576	251665904	285745984	374079616	340059488	197655760	199353600	188120880	189717440	181631872	179876848	194463056	191860208	191230496	197370608	194804352	146725648	155250272	111537352	147422880	168697184	153037760	101211456	78056920	237996704	276536480	224013456	239755776	265417936	184341408	238310768	214523840	241500912	258382192	339559456	288449664	274801888	290859584	361564672	394687840	111890824	132394320	146637024	152646768	203365408	217895840	221652384	232381616	158434368	137252240	216857392	147856160
Pyridoxal 5-phosphate*	0	0	1289635	1147063	1152415	1024347	1252411	1414618	86438	1419700	1614724	1418761	1299091	1152189	1319904	1317424	1203054	58804	282236	970884	94728	1337535	1182247	1127446	1130811	1150381	1101766	1211494	1203667	1357032	1159503	860421	143974	266313	95694	1204988	1197833	1122493	1148303	1117378	119661	1315093	1154917	29039	1383340	1309598	1122025	45260	106594	65102	1260725	1049167	96268	1139415	67496	1104122	1066372	1010364	1185692	1142090	1265348
Pyridoxine	21563	14766	262360	395603	370389	330526	60262	53680	66865	57081	3394410	5079074	6310252	5393896	422668	397564	414100	345455	390963	358187	343842	376714	383630	370540	351081	178306	165941	183890	230447	42808	34317	41431	36393	124999	136266	134699	168563	321189	168409	244614	163620	135470	139799	185947	138747	92830	111188	251662	110940	229264	307487	230143	278014	202212	224983	208127	171647	173919	241622	121279	202830
Riboflavin	0	3558	1025781	841023	1191906	1091323	1381136	1032263	1145925	1060646	1646481	1915213	1678134	1691861	660540	683160	725424	649303	645892	623300	591340	679105	686702	652046	677747	1892134	1124526	676978	831894	321188	372905	977068	1212124	1348022	735671	708622	792020	610929	502951	680594	838030	144142	158425	156881	143348	98362	121332	97877	184165	679691	756506	847597	414028	255318	209840	255270	206291	178618	196322	270381	199346
S-Adenosylmethionine (SAM)	2661	0	7636330	8177036	8408139	8019865	1945412	1413100	1622787	1488754	2899142	2773754	2210604	2373867	6279201	6641283	6564834	6350578	6430246	6186650	6425685	6408488	6433639	6368886	6358046	7021032	7070495	6309485	6540406	2174117	1703329	1409542	762450	5357940	5792022	6600636	7157664	7240873	5387546	6924092	7871162	6615128	7016768	7138350	7495816	4584658	5703816	7650998	11452388	7248388	7021742	7516072	8182514	9053211	10323593	10456122	9753290	10460116	7217406	6931901	8772516
Tryptophan	2051	5329	77968	161040	152893	199391	480082	371142	458009	366630	59957	65108	29361	53580	244522	234218	220759	320811	242578	231599	209636	235745	250621	260463	238893	173210	198321	110331	97551	755776	767672	733529	721779	556827	489212	484880	563862	331403	222628	183055	220473	91464	103956	114568	140272	153942	125720	561700	292622	186132	223736	217454	243440	163309	119257	146140	140435	131795	212492	238568	204997
Tyrosine	36518	62896	7801089	8642921	7658888	8639576	5113113	4655112	5151338	4842790	4477152	4586367	4545982	4867634	5698294	5535826	5598646	5441896	5403804	5444278	5535519	5773782	5573770	5744560	5815018	6437733	6944298	5030816	6541631	5354883	4880624	3931640	3052182	5665950	8391068	5902678	5913734	8905584	6547450	8799608	8567624	3986064	4713355	5442682	5505348	4600978	4040089	9215458	9436774	5121452	5772006	6088433	5806432	5148804	5172293	6062276	6860922	4941127	5384612	5643996	5594198
Valine	2090336	1781865	54522872	50885040	54287724	56233536	42420256	32451684	43611664	35803792	42250584	36492908	39661892	37457476	44106924	45129072	41364476	39791128	39154412	39699844	40097764	40629344	40095128	39598828	41892884	49474388	52775404	39056588	50445584	24357264	22071422	15418535	12262021	37463628	42783572	33929476	35294264	78886896	54685608	68113976	70747008	35882432	40098672	48474980	42816732	36254824	37338052	57035000	71535992	35671000	37190624	40072572	43023956	35162968	33612100	36567416	39598280	29402262	26790956	27498552	26577122
Glucosamine	8437	12012	175108	183954	234232	223562	544030	466723	366913	261215	144572	158917	110441	112364	231720	240422	223217	221235	216948	217112	203954	213070	218779	218981	198021	169300	188301	179813	137812	223889	262000	328241	196333	220484	219073	216767	238393	147351	94285	115108	117758	46168	31524	56555	44826	30920	60718	30361	58536	289694	272698	262342	281681	206511	148249	135640	137384	227509	196666	165332	264520
Homoserine*	15607	16216	2244650	2791958	3174861	2617845	916023	567456	607162	515790	1444117	1421497	1461630	1443413	1876382	1885941	1776013	1782802	1862186	1807481	1778163	1900947	1884710	1755355	1871092	3176840	2924238	2446003	2624217	118127	136608	66574	78633	378010	568866	429593	484574	5254154	3850872	4858158	3636670	2795644	3003197	3602300	3646080	2024115	1903715	2167949	2744159	1759441	1828312	1817126	1513876	1532092	1959935	2011009	2215048	1196076	835622	941098	899564
5-Aminovaleric acid	22218	20043	432329	789089	548825	664346	304348	342372	490731	477409	619347	602045	926303	821181	719636	641902	596894	452153	557677	551876	564111	572222	523113	507764	567541	731100	546752	379018	568561	376019	377066	226702	183224	914349	938813	648204	692383	817978	545221	573829	685351	561375	636868	897874	709923	654037	705877	1056706	1056290	448214	410939	625295	520301	937173	645279	778678	824495	577476	485639	957450	539167
Putrescine	970595	667421	415735008	432793536	413887136	423110816	126171104	106239864	118952664	121085456	105495440	101761680	101469408	85241344	364803264	343507200	338209856	339029408	338513632	334961344	328945088	322575904	331266432	329022144	318459328	411934944	424826496	403325216	406208416	109648968	102778832	79034296	61192352	101663832	101104016	117952128	121911968	519725568	430502304	466524608	483428192	357379424	358927424	394975072	400292512	309380096	282022976	370326304	375149664	489327712	463914656	477665280	560824640	377520192	425212320	417453088	452141184	404912928	318388704	213841760	292595360
Guanosine	0	0	989424	1244692	1007533	1045221	378406	375890	799018	584486	870231	766792	739979	769623	9180918	8367496	7018499	6885568	6695688	7108686	6924972	7827924	7091469	7648366	7634724	2364762	2268990	2284413	3068962	1416990	1210482	987961	1041129	1789576	1509212	1351825	1629608	15322351	10136338	13367329	10661016	12605577	9988595	14088422	10643889	8488974	10726086	8260191	11345031	12084114	8536634	10649592	10234466	15971740	13387795	14721748	17543888	18779104	20127328	24505788	19019898
Uridine diphosphate galactose*	0	0	4705704	6158774	5474752	6556659	7346704	5994478	5414482	4417558	2595684	2437732	1806915	1985413	4147883	4194846	4182890	4344838	4106550	4351342	4355650	4461124	4389070	4277690	4301180	5053651	4564874	4256470	3335605	1757607	1138230	1350449	600475	2233648	2899611	3851848	3678265	3573139	2482465	3255814	2540310	3604078	3057460	4099526	3891042	3517695	4264771	3023328	5391612	3655570	2639799	2812211	4695852	3431373	4377114	4819278	3377940	5445858	3777252	2272718	3653589
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Average Rt(min)	Average Mz	Adduct type	Formula	INCHIKEY	SMILES
Phenylethanolamine*	4.506	120.08052	[M-H2O+H]+	C8H11NO	ULSIYEODSMZIPX-UHFFFAOYSA-N	NCC(O)C1=CC=CC=C1
1-Methylguanine	2.269	166.0722	[M+H]+	C6H7N5O	RFLVMTUMFYRZCB-UHFFFAOYAM	Cn1c(=O)c2c([nH]cn2)nc1N
2-Deoxyadenosine	1.9	252.10858	[M+H]+	C10H13N5O3	OLXZPDWKRNYJJZ-RRKCRQDMBK	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
Adenine	2.261	136.06171	[M+H]+	C5H5N5	GFFGJBXGBJISGV-UHFFFAOYAT	c1[nH]c(c-2ncnc2n1)N
Adenosine	2.359	268.10355	[M+H]+	C10H13N5O4	OIRDTQYFTABQOQ-KQYNXXCUBX	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Alanine	8.718	90.05481	[M+H]+	C3H7NO2	QNAYBMKLOCPYGJ-REOHCLBHBS	C[C@@H](C(=O)O)N
Arginine	12.727	175.11861	[M+H]+	C6H14N4O2	ODKSFYDXXFIFQN-BYPYZUCNBA	C(C[C@@H](C(=O)O)N)CNC(=N)N
beta-Homoproline*	2.041	130.08609	[M+H]+	C6H11NO2	ADSALMJPJUKESW-YFKPBYRVSA-N	OC(=O)CC(C1)NCC1
Betaine	5.66	118.08591	[M+H]+	C5H11NO2	KWIUHFFTVRNATP-IKLDFBCSAC	C[N+](C)(C)CC(=O)O
Cadaverine*	13.116	103.12277	[M+H]+	C5H14N2	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	NCCCCCN
Carnitine	6.66	162.11215	[M+H]+	C7H15NO3	PHIQHXFUZVPYII-UHFFFAOYAT	C[N+](C)(C)CC(CC(=O)[O-])O
Choline	3.445	104.10672	[M+H]+	C5H13NO	OEYIOHPDSNJKLS-UHFFFAOYAN	C[N+](C)(C)CCO
Citrulline	10.512	176.10274	[M+H]+	C6H13N3O3	RHGKLRLOHDJJDR-UHFFFAOYAQ	C(CC(C(=O)O)N)CNC(=O)N
Creatinine	3.181	114.06599	[M+H]+	C4H7N3O	DDRJAANPRJIHGJ-UHFFFAOYAV	CN1CC(=NC1=N)O
Cytosine	4.192	112.05043	[M+H]+	C4H5N3O	OPTASPLRGRRNAP-UHFFFAOYAY	c1cnc(=O)[nH]c1N
Deoxycarnitine*	4.887	146.11732	[M+H]+	C7H15NO2	JHPNVNIEXXLNTR-UHFFFAOYSA-N	C[N+](C)(CCCC([O-])=O)C
Ethanolamine*	7.271	62.05996	[M+H]+	C2H7NO	HZAXFHJVJLSVMW-UHFFFAOYAD	C(CO)N
FAD	10.982	786.16223	[M+H]+	C27H33N9O15P2	VWWQXMAJTJZDQX-UYBVJOGSBL	Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
Flavin mononucleotide	8.499	457.11093	[M+H]+	C17H21N4O9P	FVTCRASFADXXNN-SCRDCRAPBE	Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
Glutamine	9.677	147.07608	[M+H]+	C5H10N2O3	ZDXPYRJPNDTMRX-UHFFFAOYAL	C(CC(=O)N)C(C(=O)O)N
Guanine	4.53	152.05647	[M+H]+	C5H5N5O	UYTPUPDQBNUYGX-UHFFFAOYAE	c1[nH]c2c(=O)[nH]c(nc2n1)N
Histamine	11.483	112.08671	[M+H]+	C5H9N3	NTYJJOPFIAHURM-UHFFFAOYAP	c1c(nc[nH]1)CCN
Histidine	12.008	156.07652	[M+H]+	C6H9N3O2	HNDVDQJCIGZPNO-YFKPBYRVBM	c1c(nc[nH]1)C[C@@H](C(=O)O)N
Homocitrulline	9.88	190.11847	[M+H]+	C7H15N3O3	XIGSAGMEBXLVJJ-YFKPBYRVBI	C(CCNC(=O)N)C[C@@H](C(=O)O)N
Homocysteine	6.799	136.0424	[M+H]+	C4H9NO2S	FFFHZYDWPBMWHY-UHFFFAOYAS	C(CS)C(C(=O)O)N
Hypoxanthine	2.524	137.04564	[M+H]+	C5H4N4O	FDGQSTZJBFJUBT-UHFFFAOYSA-N	OC1=NC=NC2=C1NC=N2
Isoleucine	5.224	132.10167	[M+H]+	C6H13NO2	AGPKZVBTJJNPAG-WHFBIAKZBB	CC[C@H](C)[C@@H](C(=O)O)N
Leucine	4.751	132.10173	[M+H]+	C6H13NO2	ROHFNLRQFUQHCH-YFKPBYRVBU	CC(C)C[C@@H](C(=O)O)N
Lysine	13.072	147.1127	[M+H]+	C6H14N2O2	KDXKERNSBIXSRK-YFKPBYRVBE	C(CCN)C[C@@H](C(=O)O)N
Methionine	5.868	150.05826	[M+H]+	C5H11NO2S	FFEARJCKVFRZRR-BYPYZUCNBW	CSCC[C@@H](C(=O)O)N
Methylguanine*	2.706	166.07211	[M+H]+	C6H7N5O	RFLVMTUMFYRZCB-UHFFFAOYAM	Cn1c(=O)c2c([nH]cn2)nc1N
N,N-Dimethyldodecylamine N-oxide*	1.396	230.24805	[M+H]+	C14H31NO	SYELZBGXAIXKHU-UHFFFAOYSA-N	CCCCCCCCCCCC[N+](C)(C)[O-]
N,N-Dimethylglycine*	7.029	104.07047	[M+H]+	C4H9NO2	FFDGPVCHZBVARC-UHFFFAOYAX	CN(C)CC(=O)O
N8-Acetylspermidine	12.819	188.17531	[M+H]+	C9H21N3O	FONIWJIDLJEJTL-UHFFFAOYAO	C/C(=N/CCCCNCCCN)/O
N-Acetyl-lysine*	9.158	189.12302	[M+H]+	C8H16N2O3	VEYYWZRYIYDQJM-UHFFFAOYAQ	CC(=O)NC(CCCCN)C(=O)O
N-Acetylputrescine*	5.818	131.11757	[M+H]+	C6H14N2O
NAD	12.026	664.11597	[M+H]+	C21H27N7O14P2	BAWFJGJZGIEFAR-NNYOXOHSSA-N	NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
Niacin	2.235	124.03925	[M+H]+	C6H5NO2	PVNIIMVLHYAWGP-UHFFFAOYAA	c1cc(cnc1)C(=O)O
Ornithine*	13.421	133.09717	[M+H]+	C5H12N2O2	AHLPHDHHMVZTML-BYPYZUCNBZ	C(C[C@@H](C(=O)O)N)CN
Pantothenic acid	1.586	220.11786	[M+H]+	C9H17NO5	GHOKWGTUZJEAQD-ZETCQYMHBS	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
Phenethylamine*	1.788	122.09625	[M+H]+	C8H11N
Phenylalanine	4.503	166.08591	[M+H]+	C9H11NO2	COLNVLDHVKWLRT-QMMMGPOBBC	c1ccc(cc1)C[C@@H](C(=O)O)N
Pipecolic acid	6.509	130.08601	[M+H]+	C6H11NO2	HXEACLLIILLPRG-UHFFFAOYAL	C1CCNC(C1)C(=O)O
Proline	6.745	116.07037	[M+H]+	C5H9NO2	ONIBWKKTOPOVIA-BYPYZUCNBZ	C1C[C@H](NC1)C(=O)O
Pyridoxal 5-phosphate*	7.239	248.03157	[M+H]+	C8H10NO6P	NGVDGCNFYWLIFO-UHFFFAOYAW	Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
Pyridoxine	2.321	170.08098	[M+H]+	C8H11NO3	LXNHXLLTXMVWPM-UHFFFAOYAQ	Cc1c(c(c(cn1)CO)CO)O
Riboflavin	2.24	377.14502	[M+H]+	C17H20N4O6	AUNGANRZJHBGPY-SCRDCRAPBG	Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
S-Adenosylmethionine (SAM)	12.635	399.14447	[M+H]+	C15H22N6O5S	MEFKEPWMEQBLKI-AIRLBKTGSA-O	C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
Tryptophan	5.47	205.09702	[M+H]+	C11H12N2O2	QIVBCDIJIAJPQS-VIFPVBQEBP	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
Tyrosine	7.166	182.08084	[M+H]+	C9H11NO3	OUYCCCASQSFEME-QMMMGPOBBZ	c1cc(ccc1C[C@@H](C(=O)O)N)O
Valine	6.497	118.08612	[M+H]+	C5H11NO2	KZSNJWFQEVHDMF-BYPYZUCNBW	CC(C)[C@@H](C(=O)O)N
Glucosamine	11.181	162.07584	[M+H-H2O]+	C6H13NO5	MSWZFWKMSRAUBD-IVMDWMLBBB	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O
Homoserine*	10.341	102.05478	[M+H-H2O]+	C4H9NO3	UKAUYVFTDYCKQA-UHFFFAOYAZ	C(CO)C(C(=O)O)N
5-Aminovaleric acid	5.913	101.05949	[M+H-NH3]+	C5H11NO2	JJMDCOVWQOJGCB-UHFFFAOYAD	C(CCN)CC(=O)O
Putrescine	14.209	72.08057	[M+H-NH3]+	C4H12N2	KIDHWZJUCRJVML-UHFFFAOYAX	C(CCN)CN
Guanosine	5.891	322.05475	[M+K]+	C10H13N5O5	NYHBQMYGNKIUIF-UUOKFMHZBU	c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Uridine diphosphate galactose*	15.168	584.08795	[M+NH4]+	C15H24N2O17P2	HSCJRCZFDFQWRP-ABVWGUQPBC	c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
METABOLITES_END
#END