0000000000395467

AUTHOR

Juan Daniel Sanjuan-herráez

showing 3 related works from this author

Comparing Targeted vs. Untargeted MS2 Data-Dependent Acquisition for Peak Annotation in LC-MS Metabolomics

2020

One of the most widely used strategies for metabolite annotation in untargeted LCMS is based on the analysis of MSn spectra acquired using data-dependent acquisition (DDA), where precursor ions are sequentially selected from MS scans based on user-selected criteria. However, the number of MSn spectra that can be acquired during a chromatogram is limited and a trade-off between analytical speed, sensitivity and coverage must be ensured. In this research, we compare four different strategies for automated MS2 DDA, which can be easily implemented in the frame of standard QA/QC workflows for untargeted LC&ndash

0301 basic medicineBioquímicaBiologiaComputer scienceEndocrinology Diabetes and Metabolismlcsh:QR1-50201 natural sciencesBiochemistryliquid chromatography–mass spectrometryArticlelcsh:Microbiology03 medical and health sciencesAnnotationMetabolomicsLiquid chromatography–mass spectrometrypeak annotationMolecular BiologyData dependentliquid chromatography-mass spectrometrydata dependent acquisitionbusiness.industry010401 analytical chemistryhuman milkPattern recognition0104 chemical sciencesWorking range030104 developmental biologyFeature (computer vision)Reference databaseArtificial intelligencebusinessMETABOLIC FEATURES
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Analysis of longitudinal metabolomic data using multivariate curve resolution-alternating least squares and pathway analysis

2023

Extraction of meaningful biological information from longitudinal metabolomic studies is a major challenge and typically involves multivariate analysis and dimensional reduction methods for data visualization such as Principal Component Analysis or Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS). Besides, a variety of computational tools have been developed to identify changes in metabolic pathways including functional analysis and pathway analysis. In this work, the joint analysis of results from MCR-ALS and metabolic pathway analysis is proposed to facilitate the interpretation of dynamic changes in longitudinal metabolomic data. The strategy is based on the use of MCR-A…

BiologiaProcess Chemistry and TechnologySpectroscopySoftwareComputer Science ApplicationsAnalytical Chemistry
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Analysis of the Association between Fatigue and the Plasma Lipidomic Profile of Inflammatory Bowel Disease Patients

2020

Inflammatory bowel disease (IBD) is a chronic, relapsing noninfectious inflammatory condition of the intestinal tract with two main phenotypes, ulcerative colitis (UC) and Crohn's disease (CD), and globally increasing incidence and prevalence. Nearly 80% of the IBD patients with active disease and 50% of those with inactive disease suffer fatigue with significant impairment of their quality of life. Fatigue has been associated with multiple factors in IBD patients but, in most cases, no direct cause can be identified, and risk factors in clinically quiescent IBD are contradictory. Furthermore, as the assessment of fatigue is subjective, there is an unmet clinical need for fatigue biomarkers…

BioquímicaBiologiamedicine.medical_specialtyDiseaseBiochemistryInflammatory bowel diseaseGastroenterology03 medical and health sciences0302 clinical medicineInternal medicineLipidomicsmedicineHumansFatigue030304 developmental biology0303 health sciencesCrohn's diseasebusiness.industryIncidence (epidemiology)General ChemistryInflammatory Bowel Diseasesmedicine.diseaseSphingolipidUlcerative colitis3. Good health030220 oncology & carcinogenesisLipidomicsQuality of LifeColitis UlcerativebusinessSphingomyelinJournal of Proteome Research
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