#METABOLOMICS WORKBENCH m_moran_cembio_20230323_034416 DATATRACK_ID:3812 STUDY_ID:ST002568 ANALYSIS_ID:AN004231 PROJECT_ID:PR001655 VERSION 1 CREATED_ON April 13, 2023, 8:27 am #PROJECT PR:PROJECT_TITLE Pulmonary hypertension metabolomics PR:PROJECT_SUMMARY Identify relevant mechanisms associated to maladaptive right ventricular PR:PROJECT_SUMMARY hypertrophy in pulmonary hypertension, beyond pressure overload, through the PR:PROJECT_SUMMARY integration of advanced imaging and omics. PR:INSTITUTE Universidad CEU San Pablo PR:LAST_NAME Moran PR:FIRST_NAME Maria PR:ADDRESS Universidad CEU-San Pablo. Urb. Montepríncipe PR:EMAIL maria.morangarrido@ceu.es PR:PHONE 913724769 #STUDY ST:STUDY_TITLE Assessment of metabolic changes in different animal models of maladaptive right ST:STUDY_TITLE ventricular hypertrophy in chronic pulmonary hypertension by lipidomics and ST:STUDY_TITLE HILIC ST:STUDY_SUMMARY We analyzed plasma samples from 33 Yucatan pigs belonging to four different ST:STUDY_SUMMARY experimental models of pulmonary hypertension (PH): M1 chronic postcapillary PH ST:STUDY_SUMMARY by pulmonary vein banding; M2 chronic PH by aorto-pulmonary shunting; M3: right ST:STUDY_SUMMARY ventricular pressure overload by pulmonary artery banding, thus without PH; and ST:STUDY_SUMMARY M0 sham procedure. Briefly, blood samples were collected 8 months after surgery ST:STUDY_SUMMARY and untargeted lipidomics and HILIC metabolomic analyses were performed for ST:STUDY_SUMMARY negative and positive polarities. For quality control, 5 QC samples were ST:STUDY_SUMMARY included in each analysis, iterative MSMS was performed for metabolite ST:STUDY_SUMMARY annotation. Plasma metabolomic patterns differed among groups, displaying ST:STUDY_SUMMARY arginine-nitric oxide and histidine deficiency in both PH models (M1 and M2), ST:STUDY_SUMMARY altered taurine and purine pathways in M2, and lipidomic changes in all three ST:STUDY_SUMMARY models of pressure overload. ST:INSTITUTE Universidad CEU San Pablo ST:LAST_NAME Moran ST:FIRST_NAME Maria ST:ADDRESS Universidad CEU-San Pablo. Urb. Montepríncipe ST:EMAIL maria.morangarrido@ceu.es ST:PHONE 913724769 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Sus scrofa SU:TAXONOMY_ID 9823 #FACTORS #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 2992 B0_2992_HILIC_negative Model:M0 Technique=HILIC_negative; RAW_FILE_NAME=B0_2992_HILIC_negative.mzML SUBJECT_SAMPLE_FACTORS 2995 B0_2995_HILIC_negative Model:M0 Technique=HILIC_negative; RAW_FILE_NAME=B0_2995_HILIC_negative.mzML SUBJECT_SAMPLE_FACTORS 3216 B0_3216_HILIC_negative Model:M0 Technique=HILIC_negative; RAW_FILE_NAME=B0_3216_HILIC_negative.mzML SUBJECT_SAMPLE_FACTORS 3219 B0_3219_HILIC_negative Model:M0 Technique=HILIC_negative; RAW_FILE_NAME=B0_3219_HILIC_negative.mzML SUBJECT_SAMPLE_FACTORS 5021 B0_5021_HILIC_negative Model:M0 Technique=HILIC_negative; RAW_FILE_NAME=B0_5021_HILIC_negative.mzML SUBJECT_SAMPLE_FACTORS 5023 B0_5023_HILIC_negative Model:M0 Technique=HILIC_negative; 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RAW_FILE_NAME=B2_7152_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS 7350 B2_7350_Lipidomics_negative Model:M2 Technique=Lipidomics_negative; RAW_FILE_NAME=B2_7350_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS QC QC_1_Lipidomics_negative Model:QC Technique=Lipidomics_negative; RAW_FILE_NAME=QC_1_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS QC QC_2_Lipidomics_negative Model:QC Technique=Lipidomics_negative; RAW_FILE_NAME=QC_2_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS QC QC_3_Lipidomics_negative Model:QC Technique=Lipidomics_negative; RAW_FILE_NAME=QC_3_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS QC QC_4_Lipidomics_negative Model:QC Technique=Lipidomics_negative; RAW_FILE_NAME=QC_4_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS QC QC_5_Lipidomics_negative Model:QC Technique=Lipidomics_negative; RAW_FILE_NAME=QC_5_Lipidomics_negative.mzML SUBJECT_SAMPLE_FACTORS 7344 A2_7344_Lipidomics_positive Model:M2 Technique=Lipidomics_positive; RAW_FILE_NAME=A2_7344_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 2992 B0_2992_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_2992_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 2995 B0_2995_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_2995_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 3216 B0_3216_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_3216_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 3219 B0_3219_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_3219_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5021 B0_5021_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_5021_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5023 B0_5023_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_5023_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5194 B0_5194_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_5194_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5247 B0_5247_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=B0_5247_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 6952 A0_6952_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=A0_6952_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7348 A0_7348_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=A0_7348_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7573 A0_7573_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=A0_7573_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7611 A0_7611_Lipidomics_positive Model:M0 Technique=Lipidomics_positive; RAW_FILE_NAME=A0_7611_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 3796 B1_3796_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=B1_3796_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 3800 B1_3800_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=B1_3800_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 3801 B1_3801_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=B1_3801_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7049 A1_7049_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=A1_7049_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7050 A1_7050_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=A1_7050_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7130 A1_7130_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=A1_7130_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7575 A1_7575_Lipidomics_positive Model:M1 Technique=Lipidomics_positive; RAW_FILE_NAME=A1_7575_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 6680 A2_6680_Lipidomics_positive Model:M2 Technique=Lipidomics_positive; RAW_FILE_NAME=A2_6680_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7152 B2_7152_Lipidomics_positive Model:M2 Technique=Lipidomics_positive; RAW_FILE_NAME=B2_7152_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 2600 B3_2600_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=B3_2600_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 2602 B3_2602_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=B3_2602_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 2610 B3_2610_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=B3_2610_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5173 B3_5173_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=B3_5173_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5177 B3_5177_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=B3_5177_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 5248 B3_5248_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=B3_5248_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 6701 A2_6701_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=A2_6701_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7119 A3_7119_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=A3_7119_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7121 A3_7121_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=A3_7121_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7351 A3_7351_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=A3_7351_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7741 A3_7741_Lipidomics_positive Model:M3 Technique=Lipidomics_positive; RAW_FILE_NAME=A3_7741_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7743 A2_7743_Lipidomics_positive Model:M2 Technique=Lipidomics_positive; RAW_FILE_NAME=A2_7743_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS 7350 B2_7350_Lipidomics_positive Model:M2 Technique=Lipidomics_positive; RAW_FILE_NAME=B2_7350_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS QC QC_1_Lipidomics_positive Model:QC Technique=Lipidomics_positive; RAW_FILE_NAME=QC_1_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS QC QC_2_Lipidomics_positive Model:QC Technique=Lipidomics_positive; RAW_FILE_NAME=QC_2_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS QC QC_3_Lipidomics_positive Model:QC Technique=Lipidomics_positive; RAW_FILE_NAME=QC_3_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS QC QC_4_Lipidomics_positive Model:QC Technique=Lipidomics_positive; RAW_FILE_NAME=QC_4_Lipidomics_positive.mzML SUBJECT_SAMPLE_FACTORS QC QC_5_Lipidomics_positive Model:QC Technique=Lipidomics_positive; RAW_FILE_NAME=QC_5_Lipidomics_positive.mzML #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected during a right heart catheterization from the CO:COLLECTION_SUMMARY pulmonary artery and plasma was formed and frozen at -80ºC. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Four different experimental models were generated: M1: a model of chronic TR:TREATMENT_SUMMARY postcapillary pulmonary hypertension by surgical nonrestrictive banding of the TR:TREATMENT_SUMMARY pulmonary veins; M2: a model of chronic pulmonary hypertension by TR:TREATMENT_SUMMARY aorto-pulmonary shunting; M3: a model of right ventricular pressure overload TR:TREATMENT_SUMMARY without pulmonary hypertension by pulmonary artery banding; and M0 a sham TR:TREATMENT_SUMMARY procedure. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For the lipidomics protocol 800μl of a solvent mixture with internal standard SP:SAMPLEPREP_SUMMARY (made from 75ml chloroform, 75 ml MTBE,100ml MeOH,937.5ul D-palmitic acid and 40 SP:SAMPLEPREP_SUMMARY μl C17-sphinganine) were added to 40μl of plasma. Samples were vortexed for 30 SP:SAMPLEPREP_SUMMARY seconds, then they were shaken at 1000rpm for 20 min at room temperature, SP:SAMPLEPREP_SUMMARY finally they were centrifuged 5 min at 3000 rpm and supernatant was transferred SP:SAMPLEPREP_SUMMARY to LC-MS vials. For the HILIC sample preparation 300μl of MeOH were added to SP:SAMPLEPREP_SUMMARY 100μl of plasma and it was vortexed for 2 minutes. Samples were left on ice for SP:SAMPLEPREP_SUMMARY 10 minutes and then centrifuged at 18,670 g for 10 minutes at 4ºC. Finally, the SP:SAMPLEPREP_SUMMARY supernatant was collected and transferred to an LC-MS vial. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters XBridge BEH Amide (100 x 2.1mm,2.5um) CH:SOLVENT_A 100% water, 10 mM ammonium acetate, 2.5 μM InfinityLab deactivator additive CH:SOLVENT_A (Agilent, P-N. 5191-4506) CH:SOLVENT_B 15% water/85% acetonitrile, 10 mM ammonium acetate, 2.5 μM InfinityLab CH:SOLVENT_B deactivator additive (Agilent, P-N. 5191-4506) CH:FLOW_GRADIENT 0.0-2.0 min: 96% B, 2.0-5.5 min: 88% B, 5.5- 8.5 min: 88% B, 8.5-9.0 min: 86% B, CH:FLOW_GRADIENT 9.0-14.0 min: 86% B, 14.0-17.0 min: 82% B, 17.0-23.0 min: 65% B, 23.0-24.0 min: CH:FLOW_GRADIENT 65%B, 24.0-24.5 min: 96% B, 24.5-29.0 min: 96% B CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 25 ºC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6560 Ion Mobility MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The gas temperature in the ion source was 225 ºC, the flow was 13 L/min, the MS:MS_COMMENTS pressure in the nebulizer was 35 psig, the temperature of the sheath gas was 350 MS:MS_COMMENTS ºC and the flow of the sheath gas was 12 L/min. The voltage of the capillary MS:MS_COMMENTS was set at 3500 V, the nozzle voltage was 0 L/min, the fragmentor was set at 125 MS:MS_COMMENTS V in the 6545 system and at 400 V in the 6560 system, the voltage in the skimmer MS:MS_COMMENTS was 45 V and the OctopoleRFPeak was 750. After data acquisition, the data files MS:MS_COMMENTS were inspected using Agilent MassHunter Qualitative 10. MassHunter Profinder 10 MS:MS_COMMENTS was used for alignment of data, the deconvolution process and peak integration. MS:MS_COMMENTS Features were tentatively annotated based on the MS1 data using the online toll MS:MS_COMMENTS CEU Mass Mediator. MS:MS_RESULTS_FILE ST002568_AN004231_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes #END