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MetabolomicsThe WEIZMASS spectral library for high-confidence metabolite identification
Annotation of metabolites is an essential, yet problematic, aspect of mass spectrometry (MS)-based metabolomics assays. The current repertoire of definitive annotations of metabolite spectra in public MS databases is limited and suffers from lack of chemical and taxonomic diversity. Furthermore, the...
2018-03-05 | MTBLS330 | MetaboLights
MetabolomicsPublic LC-Orbitrap-MS/MS Spectral Library for Metabolite Identification

Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics studies require high-quality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF (European Molecular Biology Laboratory-Metabolomics Core Facility), an open LC-MS/MS spectral library ...

2020-09-28 | MTBLS1861 | MetaboLights
MetabolomicsRapid identification of species, sex and maturity by mass spectrometric analysis of animal faeces

BACKGROUND: We describe a new approach to the recovery of information from faecal samples, based on the analysis of the molecular signature generated by rapid evaporative ionisation mass spectrometry (REIMS).

RESULTS: Faecal pellets from five different r...

2022-02-03 | MTBLS1095 | MetaboLights
MetabolomicsEmploying fingerprinting of medicinal plants by means of LC-MS and machine learning for species identification task

A dataset of liquid chromatography-mass spectrometry measurements of medicinal plant extracts from 76 species was generated and used for training and validating plant species identification algorithms. Various strategies for data handling and feature space selection were tested. Constrained Tucke...

2022-04-15 | MTBLS688 | MetaboLights
MetabolomicsLC−MS Based Serum Metabolomics for Identification of Hepatocellular Carcinoma Biomarkers in Egyptian Cohort
Although hepatocellular carcinoma (HCC) has been subjected to continuous investigation and its symptoms are well-known, early stage diagnosis of this disease remains difficult and the survival rate after diagnosis is typically very low (3−5%). Early and accurate detection of metabolic changes in the...
2013-06-30 | MTBLS19 | MetaboLights
MetabolomicsRapid Evaporative Ionisation Mass Spectrometry (REIMS) Provides Accurate Direct from Culture Species Identification within the Genus Candida
Members of the genus Candida, such as C. albicans and C. parapsilosis, are important human pathogens. Other members of this genus, previously believed to carry minimal disease risk, are increasingly recognised as important human pathogens, particularly because of variations in susceptibilities to wi...
2017-11-01 | MTBLS383 | MetaboLights
MetabolomicsIsotope tracing-based metabolite identification for mass spectrometry metabolomics

Modern mass spectrometry-based metabolomics is a key technology for biomedicine, enabling discovery and quantification of a wide array of biomolecules critical for human physiology. Yet, only a fraction of human metabolites have been structurally determined, and the majority of features in typica...

2025-08-15 | MTBLS12861 | MetaboLights
MetabolomicsImproving Metabolite Identification with DecoID for Database-Assisted Deconvolution of Metabolomic MS/MS Spectra

Chimeric MS/MS spectra contain fragments from multiple precursor ions and therefore hinder compound identification in metabolomics. Historically, deconvolution of these chimeric spectra has been challenging and relied upon specific experimental methods that introduce variation in the ratios of pr...

2021-04-29 | MTBLS2207 | MetaboLights
MetabolomicsStreamlined identification of strain engineering targets for bioprocess improvement using metabolic pathway enrichment analysis
Metabolomics is a powerful tool for the identification of genetic targets for bioprocess optimisation. However, in most cases, only the biosynthetic pathway directed to product formation is analysed, limiting the identification of these targets. Some studies have used untargeted metabolomics, allowi...
2023-08-31 | MTBLS6667 | MetaboLights
MetabolomicsMetabolomic fingerprinting of bull spermatozoa for identification of fertility signature metabolites
The objective of the study was to identify the fertility-associated metabolites in bovine spermatozoa using liquid chromatography-mass spectrometry (LC-MS). Six Holstein Friesian crossbred bulls (three high-fertile and three low-fertile bulls) were the experimental animals. Sperm proteins were isola...
2021-12-07 | MTBLS1071 | MetaboLights
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