Using MetaboAnalyst 4.0 for Metabolomics Data Analysis, Interpretation, and Integration with Other Omics Data.
Sign Up to like & getrecommendations! Published in 2020 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-0239-3_17
Abstract: MetaboAnalyst ( www.metaboanalyst.ca ) is an easy-to-use, comprehensive web-based tool, freely available for metabolomics data processing, statistical analysis, functional interpretation, as well as integration with other omics data. This chapter first provides an introductory overview… read more here.
Keywords: metabolomics data; metaboanalyst; analysis; omics data ... See more keywords
Metabolomics Data Processing Using XCMS.
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DOI: 10.1007/978-1-0716-0239-3_2
Abstract: XCMS is one of the most used software for liquid chromatography-mass spectrometry (LC-MS) data processing and it exists both as an R package and as a cloud-based platform known as XCMS Online. In this chapter,… read more here.
Keywords: metabolomics data; data processing; processing using; using xcms ... See more keywords
A large-scale analysis of targeted metabolomics data from heterogeneous biological samples provides insights into metabolite dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Metabolomics"
DOI: 10.1007/s11306-019-1564-8
Abstract: We previously developed a tandem mass spectrometry-based label-free targeted metabolomics analysis framework coupled to two distinct chromatographic methods, reversed-phase liquid chromatography (RPLC) and hydrophilic interaction liquid chromatography (HILIC), with dynamic multiple reaction monitoring (dMRM) for… read more here.
Keywords: large scale; metabolomics data; analysis; targeted metabolomics ... See more keywords
Processing of NMR and MS metabolomics data using chemometrics methods: a global tool for fungi biotransformation reactions monitoring
Sign Up to like & getrecommendations! Published in 2019 at "Metabolomics"
DOI: 10.1007/s11306-019-1567-5
Abstract: Biotransformation constitutes an important aspect of the drug discovery process, to mimic human metabolism of active principal ingredient but also to generate new chemical entities. Several microorganisms such as fungi are well adapted to transform… read more here.
Keywords: metabolomics data; production; processing nmr; biotransformation ... See more keywords
A comparative evaluation of the generalised predictive ability of eight machine learning algorithms across ten clinical metabolomics data sets for binary classification
Sign Up to like & getrecommendations! Published in 2019 at "Metabolomics"
DOI: 10.1007/s11306-019-1612-4
Abstract: Metabolomics is increasingly being used in the clinical setting for disease diagnosis, prognosis and risk prediction. Machine learning algorithms are particularly important in the construction of multivariate metabolite prediction. Historically, partial least squares (PLS) regression… read more here.
Keywords: machine; metabolomics data; machine learning; generalised predictive ... See more keywords
Statistical reporting of metabolomics data: experience from a high-throughput NMR platform and epidemiological applications
Sign Up to like & getrecommendations! Published in 2019 at "Metabolomics"
DOI: 10.1007/s11306-019-1626-y
Abstract: Meta-analysis is the cornerstone of robust biomedical evidence. We investigated whether statistical reporting practices facilitate metabolomics meta-analyses. A literature review of 44 studies that used a comparable platform. Non-numeric formats were used in 31 studies.… read more here.
Keywords: metabolomics data; reporting metabolomics; data experience; experience high ... See more keywords
Paramounter: Direct Measurement of Universal Parameters To Process Metabolomics Data in a "White Box".
Sign Up to like & getrecommendations! Published in 2022 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c04758
Abstract: Choosing appropriate data processing parameters is critical in processing liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics data. The conventional design of experiments (DOE) approach is time-consuming and provides no intuitive explanation why the selected parameters generate… read more here.
Keywords: paramounter; feature extraction; universal parameters; metabolomics data ... See more keywords
LC-MS System for Collecting Time-Resolved Metabolomics Data of Cultured Cells.
Sign Up to like & getrecommendations! Published in 2025 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.4c06697
Abstract: Temporal metabolic dynamics are difficult to capture but are critical to understanding biology. We developed an automated liquid chromatography-mass spectrometry system that collects time-resolved metabolomics data from cultured cells, enabling sub-minute sequential sampling, broad metabolite… read more here.
Keywords: system; time resolved; time; data cultured ... See more keywords
On Selecting Robust Approaches for Learning Predictive Biomarkers in Metabolomics Data Sets.
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DOI: 10.1021/acs.analchem.5c01049
Abstract: Metabolomics, the study of small molecules within biological systems, offers insights into metabolic processes and, consequently, holds great promise for advancing health outcomes. Biomarker discovery in metabolomics represents a significant challenge, notably due to the… read more here.
Keywords: data sets; machine learning; robust approaches; approaches learning ... See more keywords
Biologically Consistent Annotation of Metabolomics Data.
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DOI: 10.1021/acs.analchem.7b02162
Abstract: Annotation of metabolites remains a major challenge in liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics. The current gold standard for metabolite identification is to match the detected feature with an authentic standard analyzed on the… read more here.
Keywords: metabolomics data; consistent annotation; annotation metabolomics; annotation ... See more keywords
Mechanistic Interpretation of Toxicology Metabolomics Data.
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DOI: 10.1021/acs.chemrestox.5c00203
Abstract: The toxicological interpretation of metabolomics data remains challenging, mainly due to the lack of relational knowledge of metabolic pathway perturbations and adverse outcomes. Here we propose an approach focused on the associative events defined by… read more here.
Keywords: toxicology metabolomics; interpretation toxicology; toxicology; mechanistic interpretation ... See more keywords