MetaboLights

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were quantified using area-under-thecurve. Compounds were identified by comparison to library entries of purified standards or public MS/MS entities. Q-life lab maintains a library based on authenticated standards that contains the retention time (RT), mass to charge ratio (m/z), and chromatographic data (iHPluding MS/MS spectral data) on all molecules present in the library with mzValt 2.3. Other public libraries such as NIST2022, mzCloud 2021B and mzCloud 2023 were used for metabolites identification. Furthermore, 32 biochemical identifications as level 1 are based on three criteria: RT within a narrow window of the proposed identification, accurate mass match to the library +/- 10ppm, and the mzValt scores between the experimental data and authentic standards. The MS/MS scores are based on a comparison of the ions present in the experimental spectrum to the ions present in the library spectrum, filtered greater than 0.6. While there may be similarities between these molecules based on one of these factors, the use of all three data points can be utilized to distinguish and differentiate biochemicals.MetaboLightsPublicLiquid Chromatography MS - positive - reversed-phase-chromatographyAll samples were analyzed using a Vanquish Ultra-High Performance Liquid Chromatograph (Thermo Scientific, USA) coupled with a Q Exactive quadrupole-Orbitrap high-resolution mass spectrometer (Thermo Scientific, USA). To expand the coverage of metabolites, separation was performed using both reversed-phase chromatography and hydrophilic interaction chromatography, and data were acquired in positive and negative ion modes of electrospray ionization (ESI), respectively. For reversed-phase chromatography separation, an Acquity BEH C18 column (Waters Co., USA) was used. The mobile phase consisted of water/methanol (both containing 0.1% formic acid and 5 mM ammonium formate), with a gradient elution program as follows: the organic phase was linearly increased from 2% to 100% within 12 min, followed by flushing and equilibrating the column with 100% organic phase for 6 min. The flow rate was 0.3 mL/min, and the column temperature was 40°C. Hydrophilic interaction chromatography separation was performed using an Acquity™BEH AMIDE column (Waters Co., USA). The mobile phase consisted of water/acetonitrile (both containing 25 mM ammonium formate, pH adjusted to 9.0). The gradient elution program was as follows: the organic phase was linearly increased from 2% to 98% within 10 min, followed by flushing and re-equilibrating the column with 98% organic phase for 2 min. The flow rate was 0.4 mL/min, and the column temperature was 40°C.Frontiers in Genetics.Metabolic signatures and diagnostic models of ischemic stroke and its hypertensive subtype:a non-targeted metabolomics and machine learning.Cangzhou Central HospitalKong xiangjunblood plasmamass spectrometry assayAfter thawing the plasma samples on ice, take 50 µL of plasma and add extraction solvent (80% methanol containing 10 µL of mixed isotope internal standard solution) to a final volume of 200 µL, then vortex mix for 20 min for metabolite extraction and protein precipitation. After mixing, centrifuge the samples at 12,000 g and 4°C for 10 min. After centrifugation, lyophilize the entire supernatant. For analysis, reconstitute the lyophilized sample with 200 µL of reconstitution solvent (0.1% FA), and inject 10 µL for mass spectrometry quantification.Homo sapienshttps://www.ebi.ac.uk/metabolights/MTBLS15660Kong xiangjun. Cangzhou Central Hospital. czzxsys@163.com.DDA raw data was extracted, peak features-identified and QC processed using Compound Discoverer v 3.2 software. Groupczzxsys@163.comA total of 130 subjects were enrolled for metabolomic analysis in the present study, consisting of three independent groups: 50 patients with HIS, 50 patients with NHIS, and 30 HC. The 100 IS patients (50 HIS and 50 NHIS) were prospectively recruited at Cangzhou Central Hospital. Venous blood samples were collected from all patients. Plasma samples were collected before treatment and stored at -80°C until sample preparation and ultra-high performance liquid107 chromatography-tandem mass spectrometry (LC-MS/MS) analysis. The metabolomics data of 30 HC used in this study were derived from previously published studies(Ren et al.).MetabolomicsThermo Scientific Vanquish UHPLC SystemHypertensionprofile spectrumMetabolomicsblood plasmauntargeted analysisHomo sapiensIschemic strokeQ Exactiveexperimental sampleThermo Scientific Vanquish UHPLC SystemHypertensionprofile spectrumMetabolomicsblood plasmauntargeted analysisHomo sapiensIschemic strokeQ Exactiveexperimental sampleMass spectrometry detection was performed using a heated electrospray ionization source with an ionization voltage of 4 kV in positive ion mode and 3.5 kV in negative ion mode. The sheath gas flow rate was 45 arb, the auxiliary gas flow rate was 10 arb, the heater temperature was 355°C, the capillary temperature was 320°C, and the ion transfer tube RF level was 50%. Data-dependent acquisition (DDA) mode was used to collect mass spectrometry data. The full scan resolution was set to 70,000 (@ m/z 200), the automatic gain control (AGC) was 1×10^6, the maximum ion injection time was 100 ms, and the scan m/z range was 70–1050. The MS/MS resolution was 17,500 (@ m/z 200), the AGC was 1×10^5, the maximum ion injection time was 50 ms, the scan m/z range was 70–1050, the normalized collision energy was 40%, and ultrapure nitrogen was used as the fragmentation gasTaurineAllantoinPhenylalanylphenylalanineCorticosterone2-HydroxybenzaldehydeTetradecanedioic acid1,11-Undecanedicarboxylic acid(E)-2-octenal12(13)Ep-9-KODEKynurenic acidGlutamylglycineL-HistidineMalonylcarnitinegamma-Glutamylleucine4-Hydroxyhippuric acid4-Hydroxybenzoic acidCitrullineMaltotrioseGlutamylglutamic acid3-Indolebutyric acidPropionylcarnitinePhenylalanylprolineDehydroepiandrosterone sulfateOctadecanedioic acidCysteineglutathione disulfidecis-p-Coumaric acidLysoPC(O-18:0/0:0)ErgothioneineGlucosamineUndecanoic acidArachidonoylcarnitineButyrylcarnitineN-Acetylglutaminegamma-Glutamylglutamic acid5'-MethylthioadenosineMG(0:0/18:2(9Z,12Z)/0:0)AlanylleucineOctadecanamideIndoleacetic acidPyroglutamic acidPyridoxamineCreatinineL-AcetylcarnitinePC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))XanthineLysoPC(18:1(9Z)/0:0)Citric acidCaffeic acidLysoPC(14:0/0:0)Testosterone3-HydroxyisovalerylcarnitineOleamideUracil5,6-DihydroxyindoleD-Glucurono-6,3-lactoneGuanosineBilirubinCreatineGlycocholic acidSphingosine 1-phosphateSM(d18:1/24:1(15Z))OctanoylcarnitineSM(d18:1/18:0)Cholesterol sulfateIndole-3-carboxaldehydeJasmonic acidHexadecanedioic acidL-CystineBiliverdinPhosphorylcholineLysoPC(15:0/0:0)LysoPC(17:0/0:0)LysoPC(20:0/0:0)L-Aspartic acidAndrostenedioneOrnithineL-ArginineIndoleNordihydrocapsaicinAcetylcarnosineHistidylserine1-MethylhistidineBenzamidePC(18:1(9Z)/18:1(9Z))LysoPC(P-18:0/0:0)Lauroyl diethanolamideSM(d18:1/16:0)Diethanolaminecis-Aconitic acid13-OxoODEL-Glutamic acid3-[3-(Sulfooxy)phenyl]propanoic acidAdenosineAllopurinolLinoleic acidDeoxycholic acidL-TyrosineInosineHomo-L-arginineGlycyl-PhenylalaninefalseMetabolic signatures and diagnostic models of ischemic stroke and its hypertensive subtype:a non-targeted metabolomics and machine learningIschemic stroke (IS) is a leading cause of death and disability worldwide, yet reliable early diagnostic biomarkers remain lacking. This study employed non-targeted metabolomics and machine learning to characterize metabolic profiles and identify diagnostic biomarkers for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