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Metabolomics

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Discovery of different metabotypes in overconditioned dairy cows by means of machine learning.

Journal of dairy science
Using data from targeted metabolomics in serum in combination with machine learning (ML) approaches, we aimed at (1) identifying divergent metabotypes in overconditioned cows and at (2) exploring how metabotypes are associated with lactation performa...

Machine learning of serum metabolic patterns encodes early-stage lung adenocarcinoma.

Nature communications
Early cancer detection greatly increases the chances for successful treatment, but available diagnostics for some tumours, including lung adenocarcinoma (LA), are limited. An ideal early-stage diagnosis of LA for large-scale clinical use must address...

Metabolomics, machine learning and immunohistochemistry to predict succinate dehydrogenase mutational status in phaeochromocytomas and paragangliomas.

The Journal of pathology
Phaeochromocytomas and paragangliomas (PPGLs) are rare neuroendocrine tumours with a hereditary background in over one-third of patients. Mutations in succinate dehydrogenase (SDH) genes increase the risk for PPGLs and several other tumours. Mutation...

Exploration of chemical markers using a metabolomics strategy and machine learning to study the different origins of Ixeris denticulata (Houtt.) Stebb.

Food chemistry
As a generally edible plant, Ixeris denticulata (Houtt.) Stebb is widely distributed in China. Its medicinal value has attracted much attention in recent years. However, the chemical markers that cause quality and taste differences in I. denticulata ...

Effect of congenital adrenal hyperplasia treated by glucocorticoids on plasma metabolome: a machine-learning-based analysis.

Scientific reports
BACKGROUND: Congenital adrenal hyperplasia (CAH) due to 21-hydroxylase deficiency leads to impaired cortisol biosynthesis. Treatment includes glucocorticoid supplementation. We studied the specific metabolomics signatures in CAH patients using two di...

Evidence that the Kennedy and polyamine pathways are dysregulated in human brain in cases of dementia with Lewy bodies.

Brain research
Disruptions of brain metabolism are considered integral to the pathogenesis of dementia, but thus far little is known of how dementia with Lewy bodies (DLB) impacts the brain metabolome. DLB is less well known than other neurodegenerative diseases su...

Retip: Retention Time Prediction for Compound Annotation in Untargeted Metabolomics.

Analytical chemistry
Unidentified peaks remain a major problem in untargeted metabolomics by LC-MS/MS. Confidence in peak annotations increases by combining MS/MS matching and retention time. We here show how retention times can be predicted from molecular structures. Tw...

Systems metabolomics: from metabolomic snapshots to design principles.

Current opinion in biotechnology
Metabolomics is a rapidly expanding technology that finds increasing application in a variety of fields, form metabolic disorders to cancer, from nutrition and wellness to design and optimization of cell factories. The integration of metabolic snapsh...

Multiview learning for understanding functional multiomics.

PLoS computational biology
The molecular mechanisms and functions in complex biological systems currently remain elusive. Recent high-throughput techniques, such as next-generation sequencing, have generated a wide variety of multiomics datasets that enable the identification ...

Improving lipid mapping in Genome Scale Metabolic Networks using ontologies.

Metabolomics : Official journal of the Metabolomic Society
INTRODUCTION: To interpret metabolomic and lipidomic profiles, it is necessary to identify the metabolic reactions that connect the measured molecules. This can be achieved by putting them in the context of genome-scale metabolic network reconstructi...