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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
MetabolomicsPrediction of complex phenotypes using the Drosophila melanogaster metabolome
Understanding the genotype-phenotype map and how variation at different levels of biological organization is associated are central topics in modern biology. Fast developments in sequencing technologies and other molecular omic tools enable researchers to obtain detailed information on variation at ...
2021-08-05 | MTBLS2060 | 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
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
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
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
MetabolomicsPlasma metabolomic profiling for hepatocellular carcinoma diagnosis and microvascular invasion prediction
Altered metabolites play a crucial role in the development and progression of hepatocellular carcinoma (HCC). In this study, an untargeted metabolomic analysis was conducted to identify novel biomarkers with high sensitivity and specificity for the early detection of HCC and to explore their functio...
2025-07-02 | MTBLS11996 | MetaboLights
MetabolomicsPrediction of irritable bowel syndrome by integrating urine metabolites and gut microbiota

Abstract

Background

Irritable bowel syndrome (IBS) is a functional gastrointestinal disorder characterized by recurrent abdominal pain and altered bowel habits. While gut microbiota alterations and metabolic disturbances have been implicated in IBS, t...

2025-07-17 | MTBLS12737 | 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
MetabolomicsPrediction, detection, and validation of isotope peaks in mass spectrometry data (Supplemental data for manuscript)
Mass spectrometry is a key analytical platform for metabolomics. The precise quantification and identification of small molecules is a prerequisite for elucidating the metabolism and the detection, validation, and evaluation of isotope clusters in LC-MS data is important for this task. Here, we pres...
2016-10-30 | MTBLS381 | MetaboLights
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