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MetabolomicsA novel strategy for mining and identification of acylcarnitines using data-independent-acquisition (DIA) based retention time prediction modeling and pseudo-characteristic fragmentation ions matching
It is a challenging work to screen, identify, and quantify acylcarnitines in complex biological samples. A method, based on the retention time (RT) prediction and data-independent acquisition strategies, was proposed for the large-scale identification of acylcarnitines using liquid chromatography co...
2021-10-06 | MTBLS1932 | MetaboLights
MetabolomicsMolecular networking coupled to high-resolution mass spectrometry fragmentation reveals a multitude of urinary antihypertensive drug metabolites
Mass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry (HR-MS) in combination with fragment analysis (MS/MS) has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectra pose c...
2016-05-23 | MTBLS307 | MetaboLights
MetabolomicsDisease phenotype prediction in multiple sclerosis

Progressive multiple sclerosis (PMS) is currently diagnosed retrospectively. Here, we work towards a set of biomarkers that could assist in early diagnosis of PMS. A selection of cerebrospinal fluid metabolites (n=15) was shown to differentiate between PMS and its preceding phenotype in an indepe...

2023-05-31 | MTBLS1464 | MetaboLights
MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators, Agilent QTof

Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope...

2020-04-15 | MTBLS1334 | MetaboLights
MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators, Thermo QExactive HF

Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope...

2020-04-15 | MTBLS1333 | MetaboLights
MetabolomicsSerum Predose Metabolic Profiling For Prediction Of Rosuvastatin Pharmacokinetic Parameters In Healthy Volunteers
Rosuvastatin is a quite known lipid-lowering agent generally used for hypercholesterolemia treatment and coronary artery diseases prevention. There is substantial inter-individual variability in the absorption of statins usually caused by genetic polymorphisms leading to variation in the correspondi...
2021-10-29 | MTBLS3128 | MetaboLights
MetabolomicsPrediction and evaluation of the effect of pre-centrifugation sample management on the measurable untargeted LC-MS plasma metabolome

Optimal handling is the most important means to ensure adequate sample quality. We aimed to investigate whether pre-centrifugation delay time and temperature could be accurately predicted and to what extent variability induced by pre-centrifugation management can be adjusted for. We used untarget...

2021-10-13 | MTBLS2259 | MetaboLights
ProteomicsHigh quality MS/MS spectrum prediction for data-dependent and -independent acquisition data analysis
Peptide fragmentation spectra are routinely predicted in the interpretation of mass spectrometry-based proteomics data. Unfortunately, the generation of fragment ions is not well enough understood to estimate fragment ion intensities accurately. Here, we demonstrate that machine learning can predict...
ORGANISM(S): Homo sapiens (Human) 
2019-03-13 | PXD010382 | Pride
Deep learning Dia Machine learning Intensity prediction Andromeda 
TranscriptomicsEffects of sample size on differential gene expression, rank order and prediction accuracy of a gene signature
Gene expression profiles were generated from muscle biopsies from 134 individuals, and differences in expression based on sex were explored. Top differentially expressed gene lists are often inconsistent between studies and it has been suggested that small sample sizes contribute to lack of reprodu...
ORGANISM(S): Homo sapiens 
2014-05-15 | E-GEOD-41726 | biostudies-arrayexpress
UnknownFIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events.
Not available
S-EPMC11889238 | biostudies-literature
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