#METABOLOMICS WORKBENCH shancock_20250219_170319 DATATRACK_ID:5649 STUDY_ID:ST003758 ANALYSIS_ID:AN006170 PROJECT_ID:PR002341
VERSION             	1
CREATED_ON             	February 20, 2025, 2:22 pm
#PROJECT
PR:PROJECT_TITLE                 	Untargeted lipidomics of gemcitabine-resistant PDAC cells
PR:PROJECT_SUMMARY               	Pancreatic ductal adenocarcinoma (PDAC) is a highly aggressive disease with few
PR:PROJECT_SUMMARY               	treatment options and poor survivability. In this work we sought to characterise
PR:PROJECT_SUMMARY               	metabolic adaptations to gemcitabine (GEMC)-based chemotherapy exposure to
PR:PROJECT_SUMMARY               	discover new therapeutic targets for improving treatment efficacy. We show that
PR:PROJECT_SUMMARY               	GEMC resistance (GEMR) upregulates de novo lipogenesis in Panc1 and MiaPaCa2
PR:PROJECT_SUMMARY               	cells.
PR:INSTITUTE                     	Victor Chang Cardiac Research Institute
PR:LAST_NAME                     	Hancock
PR:FIRST_NAME                    	Sarah
PR:ADDRESS                       	Lowy Packer Building, 405 Liverpool Street, Darlinghurst, NSW, 20210 Australia
PR:EMAIL                         	s.hancock@victorchang.edu.au
PR:PHONE                         	+61414537526
#STUDY
ST:STUDY_TITLE                   	Untargeted lipidomics of gemcitabine-resistant cells
ST:STUDY_SUMMARY                 	In this work we developed gemcitabine (GEMC) resistant (GEMR) PDAC cell lines
ST:STUDY_SUMMARY                 	from Panc1 and MiaPaCa2 cells. This dataset contains results and raw data for
ST:STUDY_SUMMARY                 	untargeted lipidomics of Panc1 cells, including control (CON), and GEMR cells
ST:STUDY_SUMMARY                 	alongside internal quality controls (iQC) and blank samples for background
ST:STUDY_SUMMARY                 	subtraction (as described under sample prep). Untargeted lipidomics enabled the
ST:STUDY_SUMMARY                 	quantification of more than 400 distinct molecular lipid species within Panc1 &
ST:STUDY_SUMMARY                 	MiaPaCa2 control (CON) & GEMR cells from 12 different classes of lipid, with 79
ST:STUDY_SUMMARY                 	molecular species being differentially abundant between MiaPaCa2 control and
ST:STUDY_SUMMARY                 	GEMR cells following unpaired t test. Data were analysed using MS-DIAL 4.9.
ST:INSTITUTE                     	Victor Chang Cardiac Research Institute
ST:LAST_NAME                     	Hancock
ST:FIRST_NAME                    	Sarah
ST:ADDRESS                       	Lowy Packer Building, 405 Liverpool Street, Darlinghurst, NSW, 2010, Australia
ST:EMAIL                         	s.hancock@victorchang.edu.au
ST:PHONE                         	+61414537526
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	Blank_cells_neg	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_neg.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Blank_cells_neg_20211210204022	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_neg_20211210204022.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Blank_cells_pos	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_pos.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	Blank_cells_pos_20211210152840	Sample source:Blank | group:Blank	RAW_FILE_NAME(Raw file name)=Blank_cells_pos_20211210152840.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_neg	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_neg.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_neg_20211210211133	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_neg_20211210211133.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_pos	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_pos.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	iQC_cells_pos_20211210155952	Sample source:pool | group:iQC	RAW_FILE_NAME(Raw file name)=iQC_cells_pos_20211210155952.mzML; protein amount=-
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_1_neg	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_1_neg.mzML; protein amount=277.5669498
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_1_pos	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_1_pos.mzML; protein amount=277.5669498
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_2_neg	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_2_neg.mzML; protein amount=222.8989234
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_2_pos	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_2_pos.mzML; protein amount=222.8989234
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_3_neg	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_3_neg.mzML; protein amount=252.7464251
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_CON_3_pos	Sample source:MiaPaCa2 cells | group:CON	RAW_FILE_NAME(Raw file name)=MiaPaCa2_CON_3_pos.mzML; protein amount=252.7464251
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_1_neg	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_1_neg.mzML; protein amount=239.1103887
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_1_pos	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_1_pos.mzML; protein amount=239.1103887
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_2_neg	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_2_neg.mzML; protein amount=244.7938146
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_2_pos	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_2_pos.mzML; protein amount=244.7938146
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_3_neg	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_3_neg.mzML; protein amount=250.0487649
SUBJECT_SAMPLE_FACTORS           	-	MiaPaCa2_GEMR_3_pos	Sample source:MiaPaCa2 cells | group:GEMR	RAW_FILE_NAME(Raw file name)=MiaPaCa2_GEMR_3_pos.mzML; protein amount=250.0487649
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were obtained from established immortalised adherent human pancreatic
CO:COLLECTION_SUMMARY            	ductal adenocarcinoma cells (MiaPaCa2). Cells were cultured in high glucose DMEM
CO:COLLECTION_SUMMARY            	containing 4.5 g/L glucose and 4 mM glutamine and were supplemented with 10%
CO:COLLECTION_SUMMARY            	FCS. Cells were cultured under 5% CO2 at 37ºC and routinely passaged every 2-3
CO:COLLECTION_SUMMARY            	days (when ~80-90% confluent). Cell lines were regularly screened for mycoplasma
CO:COLLECTION_SUMMARY            	infection.
CO:SAMPLE_TYPE                   	Pancreas
#TREATMENT
TR:TREATMENT_SUMMARY             	MiaPaCa2 GEMR cells were produced by serial treatment with escalating doses of
TR:TREATMENT_SUMMARY             	gemcitabine for approximately 12 weeks. The final concentration of GEMC for
TR:TREATMENT_SUMMARY             	Panc1 cells was 64 nM, resulting in a half-maximal inhibitory concentration of
TR:TREATMENT_SUMMARY             	92.2 nM (approximately 3x increase over control (CON) cells, 30.6 nM)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Lipids were extracted from cells grown to 80-90% confluency in 6 well plates
SP:SAMPLEPREP_SUMMARY            	using a modified methyl tert-butyl ether (MTBE) method. Adherent cells were
SP:SAMPLEPREP_SUMMARY            	washed with ice-cold PBS and scraped into methanol containing 0.01% butylated
SP:SAMPLEPREP_SUMMARY            	hydroxytoluene and 100 pmol each of internal standards (phosphatidylcholine
SP:SAMPLEPREP_SUMMARY            	19:0/19:0, phosphatidylethanolamine 17:0/17:0, phosphatidylserine 17:0/17:0,
SP:SAMPLEPREP_SUMMARY            	lysophosphatidylcholine 17:0, lysophosphatidylethanolamine 14:0,
SP:SAMPLEPREP_SUMMARY            	phosphatidylglycerol 17:0/17:0, phosphatidic acid 17:0/17:0, ceramide
SP:SAMPLEPREP_SUMMARY            	d18:1/17:0, dihydrosphingomyelin 12:0, cholesteryl ester 22:1, diacylglycerol
SP:SAMPLEPREP_SUMMARY            	17:0/17:0, D5-triacylglycerol 16:0/16:0/16:0 and cardiolipin
SP:SAMPLEPREP_SUMMARY            	14:0/14:0/14:0/14:0). An empty well was also scraped for use in background
SP:SAMPLEPREP_SUMMARY            	subtraction. To this, MTBE was added at a ratio of 3:1 v/v, and extracts were
SP:SAMPLEPREP_SUMMARY            	rotated overnight at 4ºC. Following overnight rotation, 1 part of ice-cold 150
SP:SAMPLEPREP_SUMMARY            	mM ammonium acetate was added, samples were vortexed vigorously and centrifuged
SP:SAMPLEPREP_SUMMARY            	at 2000 x g for 5 min. The upper organic phase containing lipids was transferred
SP:SAMPLEPREP_SUMMARY            	into a 1.5 mL autosampler vial and dried under N2 at 37ºC Dried lipids were
SP:SAMPLEPREP_SUMMARY            	reconstituted in chloroform:methanol:water (60:30:4.5 v/v/v), transferred to a
SP:SAMPLEPREP_SUMMARY            	sleeved vial, and stored at -20ºC until analysis. The aqueous phase containing
SP:SAMPLEPREP_SUMMARY            	the protein pellet was dried under N2 and digested with 1M NaOH overnight at
SP:SAMPLEPREP_SUMMARY            	4ºC. Digested protein was diluted 1:2 v/v with water and protein concentration
SP:SAMPLEPREP_SUMMARY            	was determined using a Pierce BCA assay kit (ThermoFisher Scientific)
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	Acetonitrile:water (3:2 v/v), 10 mM Ammonium Formate, 0.1% Formic acid
CH:SOLVENT_B                     	Acetonitrile:isopropanol (1:9 v/v), 10 mM Ammonium Formate, 0.1% Formic acid
CH:FLOW_GRADIENT                 	As described by Hu et al. 2008 J Proteome Research
CH:FLOW_RATE                     	0.26 ml/min
CH:COLUMN_TEMPERATURE            	60
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Source conditions were as follows: a spray voltage 4.0 kV in positive ion mode
MS:MS_COMMENTS                   	and 3.5 kV in negative ion mode, capillary temperature 290°C, S lens RF 50, and
MS:MS_COMMENTS                   	auxiliary gas heater temperature of 250°C. Nitrogen was used as both source and
MS:MS_COMMENTS                   	collision gas, with the sheath gas flow rate set at 20 and the auxiliary gas
MS:MS_COMMENTS                   	flow rate at 5 (arbitrary units). Data were acquired in full scan/data-dependent
MS:MS_COMMENTS                   	MS2 mode (full-scan resolution 70,000 FWHM, max ion injection time 50 ms, scan
MS:MS_COMMENTS                   	range m/z 200–1,500), with the 10 most abundant ions being subjected to
MS:MS_COMMENTS                   	collision-induced dissociation using an isolation window of 1.5 Da and a
MS:MS_COMMENTS                   	normalized stepped collision energy of 15/27 eV. Product ions were detected at a
MS:MS_COMMENTS                   	resolution of 17,500. An exclusion list for background ions was developed using
MS:MS_COMMENTS                   	extraction blanks, and mass calibration was performed in both positive and
MS:MS_COMMENTS                   	negative ionization modes before analysis to ensure mass accuracy of 5 ppm in
MS:MS_COMMENTS                   	full-scan mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/mg protein
MS_METABOLITE_DATA_START
Samples	MiaPaCa2_CON_1_pos	MiaPaCa2_CON_2_pos	MiaPaCa2_CON_3_pos	MiaPaCa2_GEMR_1_pos	MiaPaCa2_GEMR_2_pos	MiaPaCa2_GEMR_3_pos
Factors	Sample source:MiaPaCa2 cells | group:CON	Sample source:MiaPaCa2 cells | group:CON	Sample source:MiaPaCa2 cells | group:CON	Sample source:MiaPaCa2 cells | group:GEMR	Sample source:MiaPaCa2 cells | group:GEMR	Sample source:MiaPaCa2 cells | group:GEMR
CE 14:0	0.14798770793070978	0.16522123308310913	0.18733329786155917	0.078847511	0.069763918	0.057243501
CE 16:0	0.23987574121423932	0.35278628234554665	0.29306908059653486	0.16933946779712233	0.12683247284983332	0.091997092
CE 16:1	0.4937253684303838	0.6476744889659062	0.6689516888792238	0.3837244342502429	0.38711969549806785	0.33644867708436266
CE 17:0	0.063017019	0.080581425	0.073166792	0.057277065	0.043841677	0.046481393450449236
CE 17:1	0.11629265878497572	0.14623435866831144	0.1247204469480388	0.10829880407005647	0.11009249592276875	0.098120813
CE 18:0	0.085390611	0.10621182400818978	0.072691807	0.068364973	0.11880380014781204	0.067801583
CE 18:1	3.735565690130216	3.694599823540443	4.234324177939047	2.4764339569648004	3.54639395	2.7788826192043024
CE 18:2	0.4087962081278096	0	0.5534261221616322	0.4799305526109276	0.41117564233641873	0.4675181167746466
CE 18:3	0.16348956454794258	0.1547354546187575	0.16596258533505687	0.12660532248669204	0.17972373323187402	0.16315383698558233
CE 19:1	0.16689264306107474	0.14835030604672542	0.18184488133151597	0.13912635942088863	0.18515554699065373	0.16794436883730213
CE 19:2	0.11037560906296615	0.11170854145468645	0.1085155783360863	0.09950959	0.15085004425485138	0.13305137134701936
CE 20:1	0.6323752339215399	0.6655095757079263	0.6717463382460606	0.6072560582936805	0.8985229458939266	0.5791818328906075
CE 20:2	0.1985622199566691	0.22665753295913083	0.2098114643323926	0.21977990430574804	0.2780230444960419	0.25851567935661746
CE 20:3	0.6185208218238436	0.9364383832601382	0.7061370977964067	0.6927567722372683	0.6049410808498695	0.5015337054029108
CE 20:4	0.8132273165630053	0.8674921830991064	0.8731875740220956	0.977059765	1.3162633262864571	1.137745135847802
CE 20:5	0.23736996297183519	0.19636641969196658	0.2448856967291361	0.206036799	0.3408722365912559	0.27631268811877735
CE 22:2	0.08813549	0.08627104	0.080890333	0.10135606446873861	0.13182142472836814	0.10516036351784099
CE 22:3	0.16989613520076413	0.1892517783652901	0.15825686544038828	0.20750079184625717	0.17589128398265577	0.14225561129024966
CE 22:4	0.5409760515557822	0.3850094805334919	0.38022620507288485	0.5641834099633062	0.7956649468807033	0.6061878603787404
CE 22:5	0.677359392	0.3621102815867603	0.3851494888986198	0.3961688115044339	0.9086394410811112	0.6262147952714892
CE 22:6	1.5665600751472126	1.480607423502424	1.0884274772477263	1.5762475358888566	1.9378519385662787	1.425387191639235
CE 24:0	0.052492465	0.06344754	0.051506399	0.042964051	0.061152652	0.060930013
CE 24:1	0.7563048659025432	0.8770166907407771	0.8701992903482368	0.6314467698513305	0.87366954	0.7051426625147785
CE 24:2	0.26664137512296227	0.291453365	0.2886332398342122	0.3557526689687335	0.46430124675740886	0.43860170239943685
CE 24:3	0.17968342708948404	0.23492627306494926	0.19596011455915233	0.2494319156075061	0.23689632061408997	0.1995924206548558
CE 24:4	0.39453047855116086	0.4299056703182204	0.41816241422906597	0.5999413331485858	0.5675112388940723	0.4315132456868934
CE 24:5	1.3549112780368384	0.9778777954700529	1.1071791179069643	0.608707517	0.8689386402748838	0.6442971612834035
CE 24:6	0.23731718475165636	0.21274309870128924	0.20848631243613694	0.20451769904407546	0.18048729600483893	0.14491101649451252
CE 26:0	0.2583182791873029	0.2215003887615802	0.16428832003848873	0.13297567422397294	0.15808538209256096	0.1530379529198894
CE 26:1	1.3964788811693027	1.8217933365693129	1.5573776023310006	1.2361215771177654	1.2029805914846832	1.2177051821158504
CE 26:2	0.6639464775875339	0.8023773091689294	0.7317132226303665	0.7474925119620034	1.118093292024167	0.9997368046914794
CE 26:3	0.28999271073878446	0.49595194003664994	0.33969260129215134	0.4353244679468553	0.30297929387834227	0.3025132243813563
CE 26:4	0.36524619509689443	0.641927465	0.45426926009383706	0.8413145966568231	0.4917803695762091	0.44342700978799343
CE 26:5	0.4811614249572106	0.816486863	0.5295015963403165	0.4518485127254417	0.2771247391564821	0.27592539364988383
CE 26:6	0.20194059026961955	0.32807589324889813	0.14172365329357656	0.2354446795431167	0.12060522999217949	0.1000333992734239
CE 28:0	0.037048336	0.034581583	0	0	0	0
CE 28:1	0.4011366190530238	0.40999521006081596	0.30941049133838733	0.25074800240325706	0.21776924780563003	0.23661161120829655
CE 28:2	0.086652928	0.1251244043226988	0.10038447998250545	0.090428309	0.096796249	0.094279288
CE 28:3	0.04972654	0.08718857	0.061319157786826346	0.052632644	0.037938029	0.033350029
CE 28:4	0.049803262	0.11488819546072469	0.067239758	0.10381975152884461	0.060970817	0.061285681910556465
CE 28:5	0.086046936	0.14642540348667238	0.097321392	0.075752894	0.033787637	0.031229878
CE 30:5	0.061496277	0.072133136	0.060317758	0.018064866097769416	0.028389767161998022	0.031534015451025084
Cer 17:1;2O/16:0	0.049665848	0.062992815	0.079801924	0.048787109	0.050510107	0.04645461
Cer 17:1;2O/22:0	0.036396261460857254	0.032781431	0.053703226712799576	0.050466911	0.05343907	0.045334009111776714
Cer 18:0;2O/16:0	0.14476051065192702	0.1491555681446765	0.16082719298721945	0.16922861177499687	0.20834230621163172	0.17119469664946077
Cer 18:0;2O/18:0	0.024453891217730464	0.018821191996242836	0.021406087869169494	0.024742089080853458	0.043480713	0.027195151
Cer 18:0;2O/22:0	0.022641958819747492	0.025528413061147778	0.032950596	0.033716271088754524	0.034499368	0.028206103691025376
Cer 18:0;2O/24:1	0.056171972	0.05801642	0.092951321	0.076828667	0.070729722	0.058381108
Cer 18:1;2O/14:0	0.038383802490270104	0.036830177723269866	0.037117487220212644	0.037103288	0.035344159121255936	0.026107941773714706
Cer 18:1;2O/16:0	1.8615006774219875	2.103848533359237	2.220926685994383	2.038353831066836	2.2581217551016133	1.9605747471410166
Cer 18:1;2O/18:0	0.5042517582826063	0.49885904122985475	0.5734513621537323	0.7012614340526392	0.9087106867086209	0.7010999505376877
Cer 18:1;2O/20:0	0.11368325114461247	0.13329926439529766	0.15500514	0.17584138255374832	0.20433717167833276	0.16112749499005494
Cer 18:1;2O/22:0	0.3537058962571531	0.39614742041325707	0.47417640730058735	0.5020275803034414	0.6152159960702512	0.4704619995557185
Cer 18:1;2O/22:1	0.1468529800637045	0.17934906966876013	0.1938283781561848	0.17173632048994142	0.17550545065260065	0.13577280669583225
Cer 18:1;2O/23:0	0.091236913	0.10058106213841751	0.10958690099063799	0.11123338511999664	0.1226728454338345	0.094457136
Cer 18:1;2O/23:1	0.07681038	0.084734902	0.094921843	0.08749754	0.091232683	0.066460275
Cer 18:1;2O/24:0	1.0645063039555245	1.090278854209176	1.1724936816140135	1.2132427493116558	1.564505176	1.180603440615287
Cer 18:1;2O/24:1	2.1793415124010163	2.4424951260095247	2.8381925333359233	2.8922328687117758	3.1404310115297074	2.438333475568852
Cer 18:1;2O/25:0	0.021943299	0.024552071143286225	0.027984360803817505	0.024652748127867535	0.024621146319658695	0.020183852124355053
Cer 18:1;2O/25:1	0.031259873	0.035035899	0.037936852	0.034141154	0.033422921	0.026411148873379055
Cer 18:1;2O/26:0	0.049566649	0.061069597	0.057881252404671166	0.057847302897016395	0.069334942	0.055716032
Cer 18:1;2O/26:1	0.12380181106557124	0.15156304516790223	0.15512831579011985	0.14479491530978314	0.13526594990605495	0.10746998675237598
Cer 18:2;2O/16:0	0.080347278	0.08626139	0.094947003	0.063057934	0.063909088	0.052733904
Cer 18:2;2O/18:0	0.056639779	0.044749767	0.048764935	0.056120209	0.067073562	0.043093926
Cer 18:2;2O/24:1	0.3783038686634409	0.3891362627041604	0.4368140937646526	0.34776118075233453	0.40648257889155115	0.26868132640063874
Cer 18:2;2O/26:1	0.029170436509573284	0.038095430796408244	0.042806685	0.027603874057504738	0.026226516	0.020538321
DG 14:0_16:1	0.032431674045654356	0.1135687558530476	0.074506592	0.083763029	0.038964802	0.057035033
DG 14:0_36:4	0.098326275	0.038157936675599254	0.045537652	0.051569202017339104	0.053694219	0.045839662
DG 16:0_16:0	0.5522376533001475	0.81537302	0.6921044292194758	0.6593811902784021	0.3413506833989392	0.3982477197576651
DG 16:0_16:1	0.959796423	1.8472560998620413	1.5298720080989272	1.6943833551063547	0.9915502392437398	1.2163239416068898
DG 16:0_17:1	0.029757989409951818	0.048486211	0.044049515257952726	0.056523846993168446	0.036856972	0.042175943
DG 16:0_18:0	0.1426089877138792	0.1944816188431262	0.16215700206363168	0.18730871151731396	0.1460176119342815	0.14494653959347373
DG 16:0_18:1	2.7432822072313825	4.735003549521724	4.4637185521133675	5.440555247694316	3.4282430324863467	4.272235009513952
DG 16:0_22:1	0.062972664	0.074446923	0.08207637	0.12199571146980145	0.081402113	0.082781397
DG 16:0_22:5	0.060216636	0.070154551	0.072816025	0.10153732149407758	0.09327108	0.087114
DG 16:0_24:1	0.074690045	0.10257588904395216	0.092187397	0.13737763175837125	0.060380087	0.06687669
DG 16:0_26:0	0.033618205	0.034336008	0.030022660407884698	0.032150887592352094	0.020125035174572824	0.022265346696426443
DG 16:0_26:1	0.1100505728225715	0.1107729971445101	0.10940035696549098	0.12854840677617982	0.053260781195027175	0.057843834380469444
DG 16:0_36:4	0.40154435164403085	0.2575758018508164	0.32341584924384775	0.2997700063330148	0.26785368966186573	0.27692654263462985
DG 16:1_16:1	0.054667908871016434	0.13408887273392944	0.1090930433656824	0.13473536666971336	0.097517291	0.11417039927898333
DG 16:1_18:1	1.0382562241253028	2.0765044282239673	1.884310575761673	2.6212204920328133	1.8753668141773365	2.2283653968812036
DG 17:0_18:1	0.058638378	0.10103077309312618	0.098111664	0.1593588409392937	0.090922402	0.11223554323704264
DG 17:1_18:1	0.052852047027525516	0.10015462	0.096985925	0.1417655284849421	0.11094383182505657	0.13124062651182555
DG 18:0_18:0	0.023875629	0.023558872	0.021029082665128835	0.033331222	0.041009318	0.036670541
DG 18:0_18:1	0.660083776	0.8999733021065807	0.9272492677263898	1.371154659147038	1.1058223744790276	1.265548763364656
DG 18:1_18:1	1.7832172683739427	3.2077804185620162	3.440962567003036	5.489252829904878	4.225241868833167	5.405822672379425
DG 18:1_18:2	0.1617104590069155	0.25520234516440665	0.2352855827193547	0.37136536744065024	0.35228669394197226	0.3318343238515623
DG 18:1_19:1	0.03327246	0.053699251	0.057303012	0.10767874323075916	0.069620457	0.080302015
DG 18:1_20:1	0	0	0.44244901277128873	0.9289063418184034	0.5624536514535252	0.7786207395278418
DG 18:1_20:2	0	0.060560663799799325	0.064342458	0.11910397318998232	0.078711813	0.096767699
DG 18:1_22:1	0.060439782	0.090364377	0.10285692434063137	0.20271244171582406	0.10923977880318979	0.1309950843133238
DG 18:1_24:1	0.090248024	0.14381182053506067	0.14950981191250612	0.2794427645988424	0.13418892362424692	0.17816171506334139
DG 18:1_26:1	0.092432917	0.10427806354176652	0.12279215396060351	0.23709731865839007	0.12893069456004216	0.1512125110482133
DG 18:1_28:1	0	0	0.01645105	0.031238831812478482	0	0.023848952910123504
DG 26:0_18:1	0.039387707	0.056142914	0.042565522	0.098828973	0.068430245	0.078595442
LPC 16:1	0.029796631	0.086858976	0.025608637045287406	0.051944695122876486	0.05488334	0.040052526
LPC 18:0/0:0	0.11195096240073699	0.10568542155884707	0.085301846	0.092731783	0.16544660875430556	0.12407392158369888
LPC 18:1	0.22632186913670135	0.44194153371614836	0.2023598211581635	0.37941790957521415	0.4660368627670544	0.3563610540818703
LPC 20:1/0:0	0.018826464	0.022315655589471132	0.017804565460013435	0.020263701682337255	0.027184763	0.020775774928601127
LPC 24:1/0:0	0.045345516	0.034488855191075585	0.042706842	0.04466885	0.072091596	0.056608891
LPC 26:1/0:0	0.1828816730243103	0.13542505589715922	0.15345418409855774	0.15523247908224352	0.15716629521972672	0.14070189872424757
LPC 28:0	0.763406745	0.9764295659590441	0.767821823	0.7259757606948324	0.620805579	0.6362373838507196
LPE 16:0	0.14345311752655082	0.1145371662015879	0.093652246	0.060115133	0.096868712	0.078525
LPE 16:1	0.034600046	0.049626954336245456	0.023599331501235637	0.025822343814008653	0.039086091569735255	0.031190850862120995
LPE 18:0	0.37260398624954816	0.252024297	0.23525478472202208	0.17467465310539773	0.3578404693203337	0.29106171286708044
LPE 18:1	0.5215551150124337	0.6367455945847658	0.081073447	0.41571312160428103	1.2177846576532885	0.5557905166741868
LPE 20:4	0.035851816	0.088113083	0	0.081326327	0.12541157319647545	0.087729635
LPE 22:5	0.013477027094935076	0.032770266213669144	0.012144167985287207	0.034813248	0.056917914	0.036256122
LPE 22:6	0.091360716	0.31282725694884234	0	0.2712381618405143	0.3196157133581948	0.15322838616459752
LPE 24:0	0.2926753899447612	0.15386113155212847	0.2120685712824383	0.16572441580006644	0.3508163996910285	0.2777066991545178
SM 30:1;2O	0.007424431	0.011192072953464268	0.011353734160551852	0.010052135144254237	0.010638474436104571	0.009382577
SM 32:1;2O	0.8239900790698373	0.7865204828486765	0.7870572837716313	0.8029140092070803	0.8497406600825669	0.8436850639987633
SM 32:2;2O	0.036860231	0.049767536	0.044104654	0.039278789646554554	0.048968893	0.045657465
SM 33:1;2O	1.0975030052874981	1.243346730566934	1.015732800752758	0.9060997258301249	1.0269914696469533	1.029883564780456
SM 34:0;2O	0.6908944337692431	0.643674987	0.5706934046390778	0.7515282783427846	0.7361525217479666	0.7674850807560942
SM 34:1;2O	23.241713770358007	28.69369431107506	24.830488018552963	23.128534998110162	23.590687987686593	25.531217640881106
SM 34:2;2O	1.6497120589160097	1.6614599119706337	1.7374705636449523	1.3698107992503878	1.4587315034204145	1.4663939201673444
SM 36:1;2O	2.053580003139659	2.675355067112844	2.4316701306329427	3.8070384394844683	4.465495150431094	3.241170647120526
SM 36:2;2O	0.6755906173237836	0.7077941919832597	0.6410684484753154	0.7495932459931691	0.9859114407000585	0.9496127648666575
SM 38:1;2O	0.2366013899809865	0.22626665372975235	0.2003306755740845	0.3013311351024181	0.4004227372368839	0.32068172421775165
SM 38:2;2O	0.073289877	0.09065881	0.070064926	0.086718147	0.12918637103697633	0.098159181
SM 40:0;2O	0.022666666744073638	0.026248010963357698	0.022846399919755227	0.025608366111062257	0.027330224	0.024618658491746277
SM 40:2;2O	0.6736162089053829	0.6787410834854288	0.599496466	0.6629040154677476	0.6785126236411929	0.6465149594648646
SM 41:1;2O	0.21111230654159618	0.23292753637907979	0.1976267171325254	0.20105168373601548	0.2079657268842158	0.19986242157557918
SM 41:2;2O	0.44874751526720363	0.4236837993209281	0.3707210113138886	0.45083840424037946	0.45854912166297485	0.4138427892256435
SM 42:1;2O	3.304439712822508	3.3648569758565983	2.9778189011916325	3.2031293273079777	3.8807018071066777	3.886565773051475
SM 42:2;2O	0.4728582328268671	0.5069946010206599	0.5017353075455584	0.6065976135816586	0.7064662416821369	0.7672402362080575
SM 42:3;2O	1.8335928411189408	1.7203568297661154	1.5586476547228478	1.845297288585617	1.8800587150066215	1.7843393403541072
SM 44:1;2O	0.094183968	0.1087651679780776	0.093826391	0.07608771	0.095200742	0.09154153
SM 44:2;2O	0.3959279958501967	0.48325676382078114	0.3897838145672229	0.4225078307402947	0.3766786266310468	0.3894404876002233
SM 44:3;2O	0.12046791492387748	0.13196893402758933	0.10753989972080044	0.13300771831369085	0.11618706527174724	0.11279439632025653
TG 10:0_12:0_14:0	0.001611152	0	0.021310998	0	0	0
TG 12:0_12:0_14:0	0.006880062	0	0.015054809600809215	0	0	0
TG 12:0_14:0_14:0	0.011914014890010684	0.001660215	0.010627407589128866	6.53420715020674e-4	0.001590736	0.001108981
TG 12:0_14:0_16:0	0.12554753469725588	0.017669585	0.050917530061744945	0.011622859	0.017199180790150623	0.012387660968900573
TG 12:0_14:0_16:1	0.04212919	0.008641103	0.02037068	0.006490785	0.011161904315023622	0.008478569
TG 12:0_14:0_18:1	0.5215636432223643	0.089401385	0.2253569411962304	0.067541486	0.12822289712535298	0.089718265
TG 12:0_14:1_18:1	0.050206722191063806	0.009919963	0.026430287673263133	0.009142704	0.018853552	0.014934240139434854
TG 12:0_15:0_16:0	0.031533653035096254	0.005579848	0.007950882	0.00385455	0.006388588	0.005297199
TG 12:0_16:0_22:5	0.015512227160407035	0.002634018	0.006515026	0.002630385	0.008173867	0.00465773
TG 12:0_16:1_17:1	0.015112191	0.002390318	0.005637235	0.003117011	0.00663237	0.004574868
TG 12:0_16:1_18:1	0.6841135310105371	0.1404643902868369	0.3282350294024634	0.1370262549768216	0.30078596540772184	0.21292410285278096
TG 14:0_14:0_16:0	0.8253769694800926	0.17166314999420865	0.257467454	0.11064962733679157	0.17965945647616463	0.11516114031199765
TG 14:0_14:0_18:1	0	0.07208024	0.20071591958875867	0.066002784	0	0
TG 14:0_15:0_16:0	0.11789424909479916	0.024151446	0.046585392473432456	0.020857985	0.03205471	0.021682854650473413
TG 14:0_15:0_16:1	0.11550526937931156	0.020901087693987613	0.046880583	0.018658933790325856	0.037331330393856436	0.028788189336749925
TG 14:0_16:0_16:0	3.579491450025049	1.092027084408503	2.1249798368297914	0.6942982103727998	0.9659908599042837	0.5934340607943666
TG 14:0_16:0_16:1	4.305735724487501	0.9100271685095894	1.6360333468241437	0.7888636258792144	1.580005904506894	1.032386827033362
TG 14:0_16:0_17:0	0.4542940685502081	0.10910639674455165	0.1783369271833301	0.098296246	0.13310309260750064	0.090170504
TG 14:0_16:0_17:1	0.5417225159922268	0.10187221323825504	0.22694374751323446	0.10955074340334302	0.22834846941079928	0.14349267640667487
TG 14:0_16:0_18:0	4.425770093049214	1.9785892952121429	2.5053814696111094	1.1543082679497803	1.3447117341074701	0.8248972656150166
TG 14:0_16:0_18:1	17.39761931	5.663279313217979	11.548683011779733	4.786044653262766	8.426426212065218	5.411656122977149
TG 14:0_16:0_22:6	0.038672163814188344	0.005473323	0.014529133361801434	0.004204932	0.012987119280697203	0.007286077
TG 14:0_16:1_17:1	0.1499132202971312	0.021715763464380696	0.067009188	0.026103888	0.075969492	0.058427652
TG 14:0_16:1_18:1	6.996446611717529	1.5791856197249505	3.451257214	1.8242221092064546	4.352693323584211	3.0280735777092347
TG 14:1_16:1_16:1	0.012724725829559864	0.002739047	0.008858873	0.002986506	0.006569097	0.004735199
TG 14:1_16:1_18:1	0.4465415346721793	0.09508916	0.1989486252469845	0.10956545719823511	0.30999092080116947	0.21207111426432007
TG 15:0_16:0_18:1	2.520690873171841	0.5474493448790535	1.1450330965282127	0.6445374146362229	1.2573944053652883	0.8026303339291784
TG 15:0_16:0_24:0	0.019311497274120796	0.004483247	0.002295531	0.004037146	0.006803253	0.00155227
TG 16:0_16:0_16:1	1.6035384485959887	0	0	0.46671668388839516	0	0
TG 16:0_16:0_17:0	0.4584172729725293	0.1626129557961301	0.2496192887315384	0.14373956225401768	0.18724613600176906	0.11819421436693689
TG 16:0_16:0_18:0	3.5104379892384188	1.5388952363463893	2.0534291515427965	0.9719442715349276	1.6589194275098165	0.8874223968270846
TG 16:0_16:0_18:1	22.23851794087213	9.242496152013846	14.187073880849352	7.796247448957218	12.469701487888546	8.155860925836917
TG 16:0_16:0_20:4	0.19174166032518009	0.052541531	0.1056397145635441	0.058949844	0	0.087975377
TG 16:0_16:0_22:6	0.11731862651901524	0.020057977848700462	0.042048750596123535	0.017486222	0.053683276850398504	0.023760888
TG 16:0_16:0_24:0	0.3097697288534074	0.11751915660840356	0.16070121688093855	0.087376286	0.13647424353449245	0.077228931
TG 16:0_16:0_24:1	2.2871419843052316	0.7430618154819997	1.1129540924779837	0.7821782674746927	1.5409029344197573	0.874680476
TG 16:0_16:0_25:0	0.019442896412175004	0.007709144	0.008152754	0.006212848	0.007045808	0.003920899
TG 16:0_16:0_26:1	2.177409866586139	0.8500954110300484	1.2150034911562948	0.8538361008075084	1.4574201917128569	0.9257638887356593
TG 16:0_16:1_16:1	0.3928608534154557	0.097695862	0.23800033489287947	0.12017214019099713	0.27542920050784025	0.16116787227032414
TG 16:0_16:1_17:1	0.8248190361651554	0.1699357794059106	0.33853291322735174	0.22612180137537716	0.6404100543855906	0.40205749509420774
TG 16:0_16:1_18:1	29.68467914658514	9.815135547	21.54235759318164	11.159408225103595	25.173332973478917	17.268125384037315
TG 16:0_16:1_20:4	0.1476688179810403	0.032663668	0.058048991417052956	0.034035242	0.10520742478423994	0.063122108
TG 16:0_16:1_22:6	0.10935368859664671	0.016445850194075445	0.048987784798922795	0.014477717518957496	0.053245232	0.031323918
TG 16:0_17:0_18:0	0.1728608220578692	0.055922719	0.082712943	0.059312313	0.11867385628107505	0.05603735
TG 16:0_17:0_18:1	2.390901445281716	0.7839010009890595	1.4467602362120249	0.9504232422248763	1.8622019062603632	1.186488338039788
TG 16:0_17:0_24:1	0.272636286	0.075847316	0.099764391	0.085022193	0.13900639746532423	0.081262393
TG 16:0_17:1_18:1	4.436891607140417	0.936384437	2.377622470430744	1.373356035289518	4.054209856888234	2.611708117899357
TG 16:0_18:0_18:0	1.2155759066054452	0.3643555187189342	0.4906312779646344	0.354289857	1.336341022608724	0.5431388293662707
TG 16:0_18:0_18:1	14.688769169038313	5.872469736302765	9.497566344	5.555283947	12.773068713178082	7.52231388
TG 16:0_18:0_20:0	0.2838866770122089	0.082559101	0.10813194967068557	0.077975979	0.23561265906144668	0
TG 16:0_18:0_20:1	4.341227204374406	1.3307338800755948	2.0902514587172627	1.820621420607311	5.543580834707468	3.1402041681348694
TG 16:0_18:0_24:0	0.4214792548351217	0.14451638560592428	0.17644041461006663	0.10850626543965586	0.2174903846441699	0.10788382019930967
TG 16:0_18:0_26:0	0.097200892	0.034813734143981805	0.037779869	0.031170833092994853	0.077038102	0.042393692
TG 16:0_18:0_26:1	1.7693314648301628	0.5339631693457134	0.7833500592415414	0.5547584055625915	1.2777463464737449	0.769790195
TG 16:0_18:0_28:0	0.014716425958816722	0.006106824	0.006581885	0.004774304	0.013164118	0.007943115
TG 16:0_18:1_18:1	35.00358912081001	13.484623485033275	24.87418688261556	16.801804237802305	38.503189391412484	26.104002525903482
TG 16:0_18:1_19:1	3.5961397521591176	1.139650198772535	2.3741180745884143	1.82706608	4.8996229801734135	3.204557151039602
TG 16:0_18:1_20:4	0.5960871350027539	0.14332380868122926	0.3293750511307808	0.17319845134309012	0.5618182933746636	0.2981534737388329
TG 16:0_18:1_21:5	0.026107655	0.004351926	0.010612174530718088	0.007224332	0.030589454	0.016079856
TG 16:0_18:1_22:5	0.7333953285682561	0.1654629471419817	0.396909038	0.2438288455379238	0.9078587298144242	0.5205578658029203
TG 16:0_18:1_22:6	0.33960886349683544	0.059687476302064876	0.132065767	0.066485012	0.27056060914334096	0.12466195055961184
TG 16:0_18:1_24:1	5.291564954413388	1.7045190837497632	2.963995820957585	2.5419502905962714	4.872944238354156	3.222545966088935
TG 16:0_18:1_26:1	4.60845089	1.6278651443695875	2.578603842993516	2.304425323052811	4.182864786416208	3.101096243908986
TG 16:0_18:1_27:1	0.3535955924030763	0.10655890308827647	0.16471244848312025	0.16998053718693462	0.3297621587691195	0.22377346281576818
TG 16:0_22:1_26:1	0.3143026735663433	0.09491024	0.1435343579436343	0.15647374669033928	0.3582604562425917	0.2532842956605578
TG 16:0_24:0_24:1	0.062031117899008864	0.023515526	0.022006374266847914	0.023101473	0.048189352	0.034371409
TG 16:0_24:1_26:1	0.12277234499137427	0.039586942	0.0630915	0.079754916	0.14721580701337994	0.10416866453291883
TG 16:0_26:0_26:1	0.026767802	0.009376802	0.010275310711752838	0.007981555	0.016851421630851675	0.011146564
TG 16:0_26:1_28:1	0.021483003346980646	0.006971962	0.008490784	0.010783770248731724	0.016631014554880294	0.014503280857035764
TG 16:1_16:1_17:1	0.077333625	0.014181708	0.037349666937418896	0.018922440806202773	0.061426857	0.043844107
TG 16:1_16:1_18:1	4.496306245641401	1.0334142456895035	2.649568585174544	1.5553510868108034	4.657734087262121	3.1784191661045402
TG 16:1_16:1_18:2	0.1827100501848097	0.033960163	0.082996718	0.042280357632140025	0.14975521662560498	0.10398307649831386
TG 16:1_16:1_20:4	0.014693262070660289	0.003165347	0.002722501	0.002779498	0.009257377	0.005220258
TG 16:1_17:1_18:1	0.5110568715831942	0.11920185318190325	0.25426925955489404	0.18798240570337482	0.711187088	0.4415136312952325
TG 16:1_18:1_16:2	0.037897883	0.009537107	0.016826852905894252	0.007984141	0.022778360822713842	0
TG 16:1_18:1_17:2	0.03261064	0.005298548	0.011084842614586473	0.009275057	0.032259706	0.020355669
TG 16:1_18:1_18:1	19.74389401708647	5.985125744938764	13.996687398820924	9.473453170609028	27.691640451035322	19.135997986212868
TG 16:1_18:1_18:2	1.0767278097624748	0.19542924553977745	0.5624054250073296	0.34306695239024343	1.3679529238980095	0.8247160900087719
TG 16:1_18:1_20:4	0.151752271	0.034207575	0.056172243341787505	0.040267105	0.14699219262273383	0.080055217
TG 16:1_18:1_22:5	0.076728051	0.016398067335394277	0.039400229	0.022777297744370515	0.090997181	0.050727944650768166
TG 16:1_18:1_22:6	0.090956327	0.015437068406923871	0.043424228045793524	0.017390111184547155	0.071393278	0.04383854
TG 16:1_18:1_24:2	0.4317996619343561	0.16601724898044387	0.3120473818400081	0.38648878635635336	0.9258633409650373	0.6504184771634671
TG 16:1_18:1_26:2	0.6293054977222551	0.1915711975643543	0.3222695107432287	0.47383040388058134	1.0949355271459729	0.9043216833857479
TG 16:1_19:1_26:1	0.4047516065278125	0.10292364147089202	0.17998468035742088	0.2519465883307471	0.5255013008952596	0.35585281251522927
TG 16:1_20:1_22:1	3.536906100562188	1.1203130275584114	2.1339942630518274	2.398796231916208	5.324015576	4.089585818458984
TG 16:1_26:1_24:2	0.032146260777628756	0.009868349	0.017910179543353173	0.031423104	0.062127179	0.043670826
TG 17:0_18:0_18:1	0.6816805549053009	0.23025887571229636	0	0.3319971927803418	0	0.4880564531838467
TG 17:0_18:1_20:1	0.8314689391510545	0.28979719786981045	0.5271520533878166	0.5456159708867026	1.3563052670172524	0.884932848
TG 17:0_18:1_22:1	0.491989318	0.13658904550818493	0.20317044174880686	0.24081917305570308	0.4655642105334424	0.29926050075238314
TG 17:0_18:1_24:1	0.617657671	0.1596749906301949	0.2546392390758691	0.28459257792208753	0.4515593865580928	0.2653279254301887
TG 17:1_18:1_18:1	2.6261093527790154	0.5505875662595995	1.5448174302162152	1.0599013680571137	4.135580169214535	2.6906464924107043
TG 17:1_18:1_18:2	0.16055752218994665	0.043700894968618405	0.096995958	0.069972034	0.22661462133229118	0.14235627235354323
TG 17:1_18:1_24:1	0.353962021	0.093644483	0.1817764004198423	0.23057037131697128	0.49693592673493314	0.3274407690695733
TG 17:1_18:1_24:2	0.054081052	0.015466323130445667	0.029361361355422177	0.044339864	0.11508703080337367	0.078624703
TG 17:1_18:1_26:2	0.05152402	0.015080720228261289	0.027666392737790247	0.034139026	0.098729002	0.065825535
TG 18:0_18:1_18:1	17.590970129719672	6.961775946185469	12.840886506903074	9.566248014522559	26.31640740293694	17.250011610314594
TG 18:0_18:1_18:2	0	0.5012466605671042	1.0369255204821564	0.9372186186774787	0	1.671703160755289
TG 18:0_18:1_19:2	0.1809905466214902	0.072497711	0.1988261740140236	0.14439647455716778	0.4364757294367924	0.2596445606716537
TG 18:0_18:1_20:1	5.840520765160352	1.8062401231719105	3.2094095672521035	2.9673025490299785	6.9892975608924806	4.947714227339725
TG 18:0_18:1_22:5	0.49999348768826885	0.1224352496998872	0.23150889779385225	0.21500484096608916	0.7735542170818851	0.421845718
TG 18:0_18:1_22:6	0.075509393	0.015341831523394876	0.037129625	0.018460559350663243	0.088268688	0.03972585
TG 18:0_18:1_26:1	1.9545971385779586	0.6057132786952639	0.9571633484447889	0.9197299874991132	2.306536024758721	1.5628283059018357
TG 18:0_18:1_27:1	0.072385375	0.021709048217998243	0.040090488704305496	0.043489239	0.08442525	0.057397161
TG 18:0_18:2_18:2	0.3113526882426069	0.090943037	0.3070939535406386	0.15845832061119777	0.5269392804107499	0.2886334259524546
TG 18:0_26:0_18:1	0.39728176853787955	0.12515247259058612	0.13230624031239277	0.11802699	0.38048034479074816	0.2120378575322143
TG 18:1_18:1_18:1	17.432125097175838	6.578202910843009	13.73964612934979	11.909532897705986	35.13735029192693	25.062891715453034
TG 18:1_18:1_18:2	3.7865000201434165	0.790934128	1.6234830605929307	1.5703933266614936	6.281943325215983	3.8634888357573627
TG 18:1_18:1_18:3	0.2937223676502931	0.052097381	0.14093945346686926	0.092135636	0.3995554120031938	0.23091985320127728
TG 18:1_18:1_19:1	1.5978413903038728	0.5212449881020336	1.2400359000922148	1.124937373721725	3.3120664970781846	2.2176409335899527
TG 18:1_18:1_19:2	0.2556175911211356	0.058030338	0.13107239639783314	0.12539295242099396	0.4435934748655152	0.280877374
TG 18:1_18:1_19:3	0.032948509	0.008200602	0.019981029	0.016158326151727756	0.05061932	0.036569240706568355
TG 18:1_18:1_20:1	6.121219851198256	2.579935185	5.148966934070144	5.119726119133376	11.831737217133076	8.596793872
TG 18:1_18:1_20:2	0.917372105	0.3109399999706318	0.6727088079910616	0.719678758	1.9762590786955136	1.3752842658135638
TG 18:1_18:1_20:3	1.0990906618743728	0.23030984064859616	0.4858885104240193	0.4152911412162885	1.4650514392807097	0.8473004491953001
TG 18:1_18:1_21:2	0.11720249005995217	0.033754039114932195	0.071986396	0.082909528	0.24026772351577644	0.160128091
TG 18:1_18:1_21:3	0.038170646	0.012118048010202415	0.013803945825823276	0.026296577307942985	0.063931012	0.042598056
TG 18:1_18:1_21:5	0.009802746	0.001650628	0.003704264	0.003117258	0.016372742132765072	0.008855049
TG 18:1_18:1_22:5	0.26132284249477133	0.072748216	0.18040521220897482	0.11517745228701459	0.35334353224917286	0.24974828328781992
TG 18:1_18:1_22:6	0.24055940598447828	0.041028325	0.095593261	0.059303043	0.34028963635115805	0.169526339
TG 18:1_18:1_24:1	3.8728980728559796	1.2549750472111076	2.3281485374748443	2.542073456911641	6.228014360859831	4.360707913808245
TG 18:1_18:1_24:3	0.12989762991147827	0.048282133	0.080929389	0.10800905831536371	0.23331091481025115	0.13605341692873324
TG 18:1_18:1_24:4	0.15491702337180488	0.055787369	0.093855615	0.1121445624537717	0.273096584	0.1671432846309529
TG 18:1_18:1_24:5	0.1518900286498049	0.036610233788993383	0.076491804	0.064796399	0.2028193385677446	0.11560020353818956
TG 18:1_18:1_26:1	2.4423441795407714	0.9034083285965062	1.6189623728925955	1.9260224410558315	4.147267219224048	3.055846381627271
TG 18:1_18:1_26:2	0.4678832807800592	0.14853288553843452	0.28417731195175033	0.37255699154445515	1.100829976523103	0.7724767458895845
TG 18:1_18:1_26:3	0.15456364408196274	0.043353662236130484	0.060481374597447686	0.094879693	0.19371557862479608	0.12989146721251552
TG 18:1_18:1_26:4	0.080975371	0.026977791902463976	0.034778998	0.047044326	0.1017239226787224	0.06441619
TG 18:1_18:1_26:5	0.05301521	0.01666336	0.032621532	0.029451256719936033	0.061535290720325014	0.043756168
TG 18:1_19:1_20:1	0.35060990076254034	0.13032999288743624	0.23810229776738387	0.2861796990495046	0.735750034	0.486158198
TG 18:1_19:1_20:4	0.035274682	0.006643209	0.010661269086762565	0.015759601089486163	0.054139631	0.030814669736483353
TG 18:1_19:1_26:1	0.15612935336595107	0.049754496087380834	0.079346675	0.10406613189630791	0.17924249613769286	0.1381080590035894
TG 18:1_19:1_26:2	0.023752699770384578	0.007613213	0.012468216723803415	0.019543168068419502	0.041949536021002036	0.031146885361045384
TG 18:1_20:1_20:3	0.31707834373902455	0.106617395	0.19550864110391136	0.2270163717492656	0.5405210517786946	0.34910950459818046
TG 18:1_20:1_21:3	0.015614010684157568	0.005565312	0.010745295	0.015120542834131733	0.029120795156367976	0.022714174126659707
TG 18:1_20:1_22:6	0.056163831566876175	0.011146496243997665	0.028208258956799733	0.019268922631276785	0.070655402	0.037244062
TG 18:1_20:1_26:1	0.6115384722015087	0.19526116191047602	0.2793876890698928	0.38595985024108964	0.7188930967740668	0.6528708003753614
TG 18:1_20:1_26:2	0.088154371	0.034364724	0.063988522	0.073180063	0.21336889526628086	0.12058539884169424
TG 18:1_21:1_26:1	0.021056023727980502	0.007291235	0.011609632	0.022105149307231457	0.035061894	0.026490631400704814
TG 18:1_22:1_26:1	0.13119878968522858	0.040671610206042146	0.079643025	0.10893822121777243	0.20485002400520266	0.14652477
TG 18:1_24:1_20:4	0.030106965697004225	0.011335877248840949	0.015588082718770036	0.022335232217401118	0.046084937	0.029245752
TG 18:1_24:1_22:5	0.024155958	0.007711227	0.012790089685142605	0.012468827469476713	0.034619115	0.020805418613350682
TG 18:1_24:1_26:1	0.087846588	0.025628103	0.041459846242826594	0.064856786	0.10730684157771078	0.082485474
TG 18:1_26:1_20:3	0.063518674	0.018528285934703834	0.027619102349100595	0.035620656	0.08087754	0.045785501
TG 18:1_26:1_20:4	0.058414072228134536	0.014363952936798575	0.022346267	0.028578358443908262	0.062414861404531494	0.039057435
TG 18:1_26:1_22:3	0.017450842	0.006001454	0.008738266	0.014752676819532564	0.021914377	0.014407515588341867
TG 18:1_26:1_22:4	0.022635011857015226	0.007450774	0.01075978	0.013145565	0.029984604	0.017313538310853516
TG 18:1_26:1_22:5	0.019214695337917417	0.005845764	0.007361975	0.008486293	0.019032476199772167	0.010808004478180892
TG 18:1_26:1_24:2	0.015479930810781882	0.005176621	0.009733569	0.017581113	0.037113056	0.025738514817878293
TG 18:1_26:1_24:3	0.0042471	0.001885052	0.002961278	0.006054854	0.008646216	0.005389614
TG 18:1_26:1_26:1	0.032811293	0.010332549221073647	0.012821530088894374	0.019260629	0.033272243	0.020931861
TG 18:1_26:1_26:2	0.006615652	0.002129667	0.003378747	0.006670541	0.012164801864060496	0.006765318
TG 18:1_26:1_28:1	0.004600063	0.002136978	0.002553527	0.003453962	0.005719288	0.003324769
TG 20:0_16:1_20:2	0.526958563	0.24338589936365687	0.5273846886124838	0.6013753647762604	1.7268597504984817	1.128886941546372
TG 22:1_22:1_21:2	0.006218219	0.001890137	0.003590019	0.005581517	0.011120655899190795	0.007016807
TG 24:0_18:1_26:1	0.094889116	0.022178989100676692	0.037847452	0.037305422	0.082143622	0.046259370735184546
TG 26:0_18:1_28:1	0.003513419	0.001262677	0.00183318	0.002107994	0.002658856	0.002531741
TG 26:0_26:0_18:1	0.004957896	0.001973722	0.002492529	0.002075914	0.004840015	0.002892425
TG 8:0_12:0_12:0	0.003296857	0.003111269	0.019158773028719364	0.002328618	0.003925674	0.003090976
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Average Rt(min)	Average Mz
CE 14:0	20.831	614.58777
CE 16:0	21.733	642.61859
CE 16:1	20.849	640.60272
CE 17:0	21.92	656.63428
CE 17:1	21.343	654.61951
CE 18:0	22.281	670.65118
CE 18:1	21.719	668.63513
CE 18:2	21.058	666.61816
CE 18:3	20.041	664.604
CE 19:1	21.953	682.65045
CE 19:2	21.382	680.63397
CE 20:1	22.249	696.6662
CE 20:2	21.783	694.64966
CE 20:3	21.148	692.63477
CE 20:4	20.422	690.61963
CE 20:5	19.383	688.60413
CE 22:2	22.275	722.68152
CE 22:3	21.854	720.66504
CE 22:4	21.29	718.64899
CE 22:5	20.493	716.63422
CE 22:6	19.841	714.61804
CE 24:0	23.236	754.74365
CE 24:1	22.947	752.72754
CE 24:2	22.626	750.71387
CE 24:3	22.32	748.69702
CE 24:4	21.917	746.68036
CE 24:5	21.424	744.66681
CE 24:6	20.774	742.64984
CE 26:0	23.447	782.77533
CE 26:1	23.194	780.7605
CE 26:2	22.928	778.74518
CE 26:3	22.68	776.72827
CE 26:4	22.357	774.71246
CE 26:5	21.992	772.69714
CE 26:6	21.521	770.68066
CE 28:0	23.641	810.80823
CE 28:1	23.408	808.79095
CE 28:2	23.182	806.77692
CE 28:3	22.973	804.76056
CE 28:4	22.707	802.74457
CE 28:5	22.429	800.72894
CE 30:5	22.608	828.758
Cer 17:1;2O/16:0	10.582	524.50494
Cer 17:1;2O/22:0	14.288	608.59888
Cer 18:0;2O/16:0	11.689	540.53534
Cer 18:0;2O/18:0	12.915	568.56586
Cer 18:0;2O/22:0	15.264	624.62878
Cer 18:0;2O/24:1	15.258	650.64514
Cer 18:1;2O/14:0	9.963	510.48834
Cer 18:1;2O/16:0	11.246	538.51892
Cer 18:1;2O/18:0	12.507	566.55096
Cer 18:1;2O/20:0	13.689	594.5824
Cer 18:1;2O/22:0	14.896	622.61469
Cer 18:1;2O/22:1	13.726	620.59894
Cer 18:1;2O/23:0	15.482	636.62897
Cer 18:1;2O/23:1	14.255	634.61292
Cer 18:1;2O/24:0	16.112	650.64526
Cer 18:1;2O/24:1	14.824	648.62988
Cer 18:1;2O/25:0	16.756	664.65936
Cer 18:1;2O/25:1	15.424	662.646
Cer 18:1;2O/26:0	17.383	678.67767
Cer 18:1;2O/26:1	15.901	676.66003
Cer 18:2;2O/16:0	10.121	536.50439
Cer 18:2;2O/18:0	11.444	564.53387
Cer 18:2;2O/24:1	13.834	646.61444
Cer 18:2;2O/26:1	14.99	674.64441
DG 14:0_16:1	11.118	556.49432
DG 14:0_36:4	21.123	830.75983
DG 16:0_16:0	13.435	586.54071
DG 16:0_16:1	12.368	584.52496
DG 16:0_17:1	12.967	598.5401
DG 16:0_18:0	14.593	614.57294
DG 16:0_18:1	13.505	612.55566
DG 16:0_22:1	15.786	668.62012
DG 16:0_22:5	12.425	660.55762
DG 16:0_24:1	17.093	696.6499
DG 16:0_26:0	19.608	726.69672
DG 16:0_26:1	18.196	724.68121
DG 16:0_36:4	21.764	858.79279
DG 16:1_16:1	11.292	582.50671
DG 16:1_18:1	12.504	610.54034
DG 17:0_18:1	13.925	626.57166
DG 17:1_18:1	13.051	624.55597
DG 18:0_18:0	15.805	642.60333
DG 18:0_18:1	14.642	640.58685
DG 18:1_18:1	13.554	638.57275
DG 18:1_18:2	12.685	636.55707
DG 18:1_19:1	14.113	652.5885
DG 18:1_20:1	14.703	666.60413
DG 18:1_20:2	13.801	664.58716
DG 18:1_22:1	15.871	694.63586
DG 18:1_24:1	17.053	722.66711
DG 18:1_26:1	18.288	750.69861
DG 18:1_28:1	19.551	778.72839
DG 26:0_18:1	19.649	752.71271
LPC 16:1	1.841	494.323
LPC 18:0/0:0	3.532	524.37158
LPC 18:1	2.474	522.3551
LPC 20:1/0:0	3.753	550.38672
LPC 24:1/0:0	6.835	606.44952
LPC 26:1/0:0	8.15	634.48083
LPC 28:0	9.314	664.52869
LPE 16:0	2.532	454.2934
LPE 16:1	1.836	452.27774
LPE 18:0	3.677	482.32458
LPE 18:1	11.966	480.30872
LPE 20:4	1.954	502.29272
LPE 22:5	2.031	528.30835
LPE 22:6	10.423	526.29419
LPE 24:0	8.283	566.4184
SM 30:1;2O	7.029	647.51239
SM 32:1;2O	8.304	675.54401
SM 32:2;2O	7.288	673.52875
SM 33:1;2O	8.934	689.55933
SM 34:0;2O	10.044	705.59088
SM 34:1;2O	9.57	703.5749
SM 34:2;2O	8.524	701.5599
SM 36:1;2O	10.897	731.6068
SM 36:2;2O	9.775	729.59009
SM 38:1;2O	12.192	759.63708
SM 38:2;2O	11.094	757.62231
SM 40:0;2O	13.813	789.68573
SM 40:2;2O	12.216	785.65247
SM 41:1;2O	14.029	801.6853
SM 41:2;2O	12.77	799.6701
SM 42:1;2O	14.559	815.7002
SM 42:2;2O	12.693	813.6846
SM 42:3;2O	12.361	811.6697
SM 44:1;2O	15.811	843.73413
SM 44:2;2O	14.496	841.7146
SM 44:3;2O	13.505	839.69989
TG 10:0_12:0_14:0	14.967	656.58289
TG 12:0_12:0_14:0	16.123	684.61389
TG 12:0_14:0_14:0	17.339	712.64624
TG 12:0_14:0_16:0	18.571	740.67609
TG 12:0_14:0_16:1	17.399	738.66144
TG 12:0_14:0_18:1	18.649	766.69238
TG 12:0_14:1_18:1	17.525	764.67816
TG 12:0_15:0_16:0	19.043	754.69238
TG 12:0_16:0_22:5	18.523	842.72473
TG 12:0_16:1_17:1	18.137	778.69165
TG 12:0_16:1_18:1	18.765	792.70959
TG 14:0_14:0_16:0	19.808	768.70886
TG 14:0_14:0_18:1	18.632	794.72345
TG 14:0_15:0_16:0	20.374	782.72278
TG 14:0_15:0_16:1	19.242	780.70758
TG 14:0_16:0_16:0	20.916	796.73914
TG 14:0_16:0_16:1	19.864	794.72382
TG 14:0_16:0_17:0	21.277	810.7561
TG 14:0_16:0_17:1	20.469	808.7392
TG 14:0_16:0_18:0	21.597	824.77124
TG 14:0_16:0_18:1	20.957	822.75336
TG 14:0_16:0_22:6	19.239	868.73993
TG 14:0_16:1_17:1	19.359	806.72321
TG 14:0_16:1_18:1	19.976	820.73932
TG 14:1_16:1_16:1	17.661	790.69354
TG 14:1_16:1_18:1	18.891	818.72369
TG 15:0_16:0_18:1	21.322	836.76965
TG 15:0_16:0_24:0	22.809	922.88202
TG 16:0_16:0_16:1	19.908	822.75
TG 16:0_16:0_17:0	21.822	838.78735
TG 16:0_16:0_18:0	22.075	852.80322
TG 16:0_16:0_18:1	21.614	850.78491
TG 16:0_16:0_20:4	20.803	872.77185
TG 16:0_16:0_22:6	20.424	896.77112
TG 16:0_16:0_24:0	22.944	936.89453
TG 16:0_16:0_24:1	22.699	934.88196
TG 16:0_16:0_25:0	23.036	950.91425
TG 16:0_16:0_26:1	22.927	962.90979
TG 16:0_16:1_16:1	18.746	820.73889
TG 16:0_16:1_17:1	20.532	834.75568
TG 16:0_16:1_18:1	20.993	848.77039
TG 16:0_16:1_20:4	19.757	870.75452
TG 16:0_16:1_22:6	19.127	894.75507
TG 16:0_17:0_18:0	22.212	866.8172
TG 16:0_17:0_18:1	21.85	864.80243
TG 16:0_17:0_24:1	22.812	948.89667
TG 16:0_17:1_18:1	21.356	862.78577
TG 16:0_18:0_18:0	22.417	880.83466
TG 16:0_18:0_18:1	22.077	878.81744
TG 16:0_18:0_20:0	22.709	908.86499
TG 16:0_18:0_20:1	22.42	906.84967
TG 16:0_18:0_24:0	23.137	964.92865
TG 16:0_18:0_26:0	23.313	992.96069
TG 16:0_18:0_26:1	23.126	990.94171
TG 16:0_18:0_28:0	23.453	1020.99432
TG 16:0_18:1_18:1	21.628	876.80249
TG 16:0_18:1_19:1	21.864	890.8186
TG 16:0_18:1_20:4	20.842	898.78577
TG 16:0_18:1_21:5	20.409	910.78577
TG 16:0_18:1_22:5	20.852	924.80164
TG 16:0_18:1_22:6	20.462	922.78534
TG 16:0_18:1_24:1	22.683	960.89563
TG 16:0_18:1_26:1	22.918	988.92761
TG 16:0_18:1_27:1	23.015	1002.94275
TG 16:0_22:1_26:1	23.293	1044.99048
TG 16:0_24:0_24:1	23.456	1047.00671
TG 16:0_24:1_26:1	23.435	1073.02283
TG 16:0_26:0_26:1	23.742	1103.06921
TG 16:0_26:1_28:1	23.737	1129.08618
TG 16:1_16:1_17:1	19.478	832.74103
TG 16:1_16:1_18:1	20.054	846.75525
TG 16:1_16:1_18:2	19.143	844.74109
TG 16:1_16:1_20:4	18.889	868.73999
TG 16:1_17:1_18:1	20.612	860.77148
TG 16:1_18:1_16:2	19.664	844.73901
TG 16:1_18:1_17:2	19.67	858.75507
TG 16:1_18:1_18:1	21.023	874.78448
TG 16:1_18:1_18:2	20.24	872.77051
TG 16:1_18:1_20:4	19.765	896.771
TG 16:1_18:1_22:5	19.838	922.78516
TG 16:1_18:1_22:6	19.34	920.771
TG 16:1_18:1_24:2	22.137	956.86609
TG 16:1_18:1_26:2	22.437	984.89496
TG 16:1_19:1_26:1	22.8	1000.92871
TG 16:1_20:1_22:1	22.414	958.87842
TG 16:1_26:1_24:2	23.094	1068.98901
TG 17:0_18:0_18:1	22.239	892.83392
TG 17:0_18:1_20:1	22.249	918.84851
TG 17:0_18:1_22:1	22.556	946.87958
TG 17:0_18:1_24:1	22.809	974.91315
TG 17:1_18:1_18:1	21.396	888.80164
TG 17:1_18:1_18:2	20.834	886.78522
TG 17:1_18:1_24:1	22.556	972.89758
TG 17:1_18:1_24:2	22.291	970.88171
TG 17:1_18:1_26:2	22.569	998.90967
TG 18:0_18:1_18:1	22.08	904.83313
TG 18:0_18:1_18:2	21.039	902.81232
TG 18:0_18:1_19:2	21.371	916.83234
TG 18:0_18:1_20:1	22.414	932.86334
TG 18:0_18:1_22:5	21.456	952.83484
TG 18:0_18:1_22:6	21.327	950.8092
TG 18:0_18:1_26:1	23.126	1016.95715
TG 18:0_18:1_27:1	23.207	1030.97559
TG 18:0_18:2_18:2	20.229	900.802
TG 18:0_26:0_18:1	23.299	1018.97589
TG 18:1_18:1_18:1	21.645	902.81616
TG 18:1_18:1_18:2	21.143	900.8028
TG 18:1_18:1_18:3	20.413	898.78485
TG 18:1_18:1_19:1	21.887	916.83264
TG 18:1_18:1_19:2	21.492	914.81683
TG 18:1_18:1_19:3	20.887	912.80121
TG 18:1_18:1_20:1	22.08	930.84717
TG 18:1_18:1_20:2	21.762	928.83453
TG 18:1_18:1_20:3	21.332	926.8161
TG 18:1_18:1_21:2	21.954	942.84833
TG 18:1_18:1_21:3	21.556	940.83185
TG 18:1_18:1_21:5	20.415	936.80084
TG 18:1_18:1_22:5	20.866	950.81763
TG 18:1_18:1_22:6	20.49	948.80164
TG 18:1_18:1_24:1	22.682	986.90979
TG 18:1_18:1_24:3	22.205	982.88269
TG 18:1_18:1_24:4	21.891	980.8631
TG 18:1_18:1_24:5	21.474	978.85004
TG 18:1_18:1_26:1	22.901	1014.94189
TG 18:1_18:1_26:2	22.696	1012.92651
TG 18:1_18:1_26:3	22.48	1010.9137
TG 18:1_18:1_26:4	22.249	1008.8985
TG 18:1_18:1_26:5	21.931	1006.87921
TG 18:1_19:1_20:1	22.264	944.86523
TG 18:1_19:1_20:4	21.17	938.81732
TG 18:1_19:1_26:1	23.006	1028.95801
TG 18:1_19:1_26:2	22.811	1026.94543
TG 18:1_20:1_20:3	21.847	954.8479
TG 18:1_20:1_21:3	21.998	968.86664
TG 18:1_20:1_22:6	21.308	976.83545
TG 18:1_20:1_26:1	23.099	1042.97217
TG 18:1_20:1_26:2	22.916	1040.95996
TG 18:1_21:1_26:1	23.18	1056.98877
TG 18:1_22:1_26:1	23.261	1071.00757
TG 18:1_24:1_20:4	22.235	1008.90448
TG 18:1_24:1_22:5	22.318	1034.91418
TG 18:1_24:1_26:1	23.406	1099.03845
TG 18:1_26:1_20:3	22.749	1038.94324
TG 18:1_26:1_20:4	22.59	1036.92847
TG 18:1_26:1_22:3	22.959	1066.97437
TG 18:1_26:1_22:4	22.825	1064.95679
TG 18:1_26:1_22:5	22.582	1062.94531
TG 18:1_26:1_24:2	23.264	1097.02295
TG 18:1_26:1_24:3	23.14	1095.00818
TG 18:1_26:1_26:1	23.51	1127.06775
TG 18:1_26:1_26:2	23.411	1125.05396
TG 18:1_26:1_28:1	23.697	1155.10107
TG 20:0_16:1_20:2	21.653	930.8468
TG 22:1_22:1_21:2	23.015	1054.97607
TG 24:0_18:1_26:1	23.581	1101.05554
TG 26:0_18:1_28:1	23.863	1157.11584
TG 26:0_26:0_18:1	23.873	1131.09998
TG 8:0_12:0_12:0	12.696	600.52075
METABOLITES_END
#END