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MetabolomicsMachine Learning-Based Retention Time Prediction of Trimethylsilyl Derivatives of Metabolites
In gas chromatography-mass spectrometry-based untargeted metabolomics, metabolites are identified by comparing mass spectra and chromatographic retention time with reference databases or standard materials. In that sense, machine learning has been used to predict the retention time of metabolites la...
2022-05-26 | MTBLS2841 | MetaboLights
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
MetabolomicsImprovement of prediction ability by integrating multi-omic datasets in barley

BACKGROUND: Genomic prediction (GP) based on single nucleotide polymorphisms (SNP) has become a broadly used tool to increase the gain of selection in plant breeding. However, using predictors that are biologically closer to the phenotypes such as transcriptome and metabolome may...

2022-03-18 | MTBLS1561 | 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
ProteomicsGlycopeptide Relative Retention Time Prediction
A re-analysis of published data-dependent acquisition glycoproteomics datasets to demonstrate relative retention time prediction on glycopeptide identification and disambiguation of adduct states.
ORGANISM(S): Homo sapiens (Human) 
2020-04-01 | PXD018208 | Pride
Glycoproteomics 
ProteomicsHigh precision iRT retention time prediction in the targeted analysis of data-independent acquisition and its impact on identification and quantitation
Targeted analysis of DIA data is a powerful mass spectrometric approach for comprehensive, reproducible and precise proteome quantitation. It requires a spectral library, which contains for all considered peptide precursor ions empirically determined fragment ion intensities and their predicted rete...
ORGANISM(S): Homo sapiens (Human) 
2016-07-14 | PXD004188 | Pride
Dia Retention time prediction 
MetabolomicsMetabolome-based prediction of yield heterosis contributes to the breeding of elite rice
The improvement of breeding efficiencies for heterotic and climate-resilient crops can mitigate the food shortage crisis from overpopulation and climate change. Thus far, diverse molecular markers have been utilized for guiding field phenotypic selections, while the accurate predictions of complex h...
2019-12-10 | MTBLS742 | MetaboLights
ProteomicsRetention time calibration for RP-HPLC at pH 9
The change in pH of the mobile phase drastically changes the retention mechanism of peptides, rendering currently available retention time prediction models useless. The aim of this study is to create a dataset of peptide retention times under basic (pH 9) HPLC conditions, allowing for the creation ...
ORGANISM(S): Homo sapiens (Human) 
2026-02-13 | PXD064311 | Pride
Hela Basic ph Rp-hplc 
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
MetabolomicsAroma and quality of breads baked from old and modern wheat varieties and their prediction from genomic and flour-based metabolite profiles
Bread aroma is the principal characteristic perceived by the consumer yet it is mostly disregarded in the product chain. The main aim of this study was to evaluate the potential to include bread aroma as a new target criterion into the wheat product chain. The objectives of our study were to (i) qua...
2019-11-12 | MTBLS1187 | MetaboLights
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