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MetabolomicsAutomated Label-free Quantification of Metabolites from Liquid Chromatography–Mass Spectrometry Data (Simulated)

Liquid chromatography coupled to mass spectrometry (LC-MS) has become a standard technology in metabolomics. In particular, label-free quantification based on LC-MS is easily amenable to large-scale studies and thus well suited to clinical metabolomics. Large-scale studies, however, require autom...

2015-12-16 | MTBLS235 | MetaboLights
MetabolomicsComparison of Full-Scan, Data-Dependent, and Data-Independent Acquisition Modes in Liquid Chromatography-Mass Spectrometry Based Untargeted Metabolomics
Full-scan, data-dependent acquisition (DDA), and data-independent acquisition (DIA) are the three common data acquisition modes in high resolution mass spectrometry-based untargeted metabolomics. It is an important yet underrated research topic on which acquisition mode is more suitable for a given ...
2020-05-21 | MTBLS1572 | MetaboLights
MetabolomicsDirect infusion mass spectrometry metabolomics dataset: a benchmark for data processing and quality control
Direct-infusion mass spectrometry (DIMS) metabolomics is an important approach for characterising molecular responses of organisms to disease, drugs and the environment. Increasingly large-scale metabolomics studies are being conducted, necessitating improvements in both bioanalytical and computatio...
2022-05-16 | MTBLS79 | MetaboLights
MetabolomicsMetaboKit: a comprehensive data extraction tool for untargeted metabolomics (Standard mixture assay)

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identit...

2021-11-05 | MTBLS1311 | MetaboLights
MetabolomicsMetaboKit: a comprehensive data extraction tool for untargeted metabolomics (Mouse liver assays)

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identit...

2021-11-02 | MTBLS1266 | MetaboLights
MetabolomicsNormalization techniques for PARAFAC modeling of urine metabolomics data
One of the body fluids often used in metabolomics studies is urine. The peak intensities of metabolites in urine are affected by the urine history of an individual resulting in dilution differences. This requires therefore normalization of the data to correct for such differences. Two normalization ...
2017-05-11 | MTBLS290 | MetaboLights
MetabolomicsA Python-based pipeline for preprocessing LC-MS data for untargeted metabolomics workflows
Preprocessing data in a reproducible and robust way is one of the current challenges in untargeted metabolomics workflows. Data curation in liquid chromatography-mass spectrometry (LC-MS) involves the removal of unwanted features (retention time; m/z pairs) to retain only high-quality data for subse...
2020-11-21 | MTBLS1919 | MetaboLights
MetabolomicsTranscriptomic and metabolomic data of goat ovarian and uterine tissues during sexual maturation (Ovarian data)

The ovaries and uterus are crucial reproductive organs in mammals, and their coordinated development ensures the normal development of sexual maturity and reproductive capacity. This study aimed to comprehensively capture the different physiological stages of the goat's sexual maturation by selec...

2024-05-30 | MTBLS9794 | MetaboLights
MetabolomicsTranscriptomic and metabolomic data of goat ovarian and uterine tissues during sexual maturation (Uterine data)

The ovaries and uterus are crucial reproductive organs in mammals, and their coordinated development ensures the normal development of sexual maturity and reproductive capacity. This study aimed to comprehensively capture the different physiological stages of the goat's sexual maturation by selec...

2024-05-30 | MTBLS9795 | MetaboLights
MetabolomicsA benchmark spike-in data set for biomarker identification in metabolomics
The development and the validation of innovative approaches for biomarker selection are of paramount importance in many -omics technologies. Unfortunately, the actual testing of new methods on real data is difficult, because in real data sets, one can never be sure about the “true” biomarkers. In th...
2013-10-24 | MTBLS59 | MetaboLights
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