AIMC Topic: Metabolome
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Accurate prediction of isothermal gas chromatographic Kováts retention indices.
Journal of chromatography. A
Jun 24, 2023
We describe a freely available web server called Retention Index Predictor (RIpred) (https://ripred.ca) that rapidly and accurately predicts Gas Chromatographic Kováts Retention Indices (RI) using SMILES strings as chemical structure input. RIpred pe...
Plant and microbial sciences as key drivers in the development of metabolomics research.
Proceedings of the National Academy of Sciences of the United States of America
Mar 17, 2023
This year marks the 25th anniversary of the coinage of the term metabolome [S. G. Oliver ., , 373-378 (1998)]. As the field rapidly advances, it is important to take stock of the progress which has been made to best inform the disciplines future. Wh...
Molecular Networking and On-Tissue Chemical Derivatization for Enhanced Identification and Visualization of Steroid Glycosides by MALDI Mass Spectrometry Imaging.
Analytical chemistry
Nov 8, 2022
Spatial metabolomics describes the spatially resolved analysis of interconnected pathways, biochemical reactions, and transport processes of small molecules in the spatial context of tissues and cells. However, a broad range of metabolite classes (e....
MB-SupCon: Microbiome-based Predictive Models via Supervised Contrastive Learning.
Journal of molecular biology
Jun 28, 2022
Human microbiome consists of trillions of microorganisms. Microbiota can modulate the host physiology through molecule and metabolite interactions. Integrating microbiome and metabolomics data have the potential to predict different diseases more acc...
In-line near-infrared analysis of milk coupled with machine learning methods for the daily prediction of blood metabolic profile in dairy cattle.
Scientific reports
May 16, 2022
Precision livestock farming technologies are used to monitor animal health and welfare parameters continuously and in real time in order to optimize nutrition and productivity and to detect health issues at an early stage. The possibility of predicti...
Cancer insights from magnetic resonance spectroscopy of cells and excised tumors.
NMR in biomedicine
Mar 25, 2022
Multinuclear ex vivo magnetic resonance spectroscopy (MRS) of cancer cells, xenografts, human cancer tissue, and biofluids is a rapidly expanding field that is providing unique insights into cancer. Starting from the 1970s, the field has continued to...
Using Machine Learning to Identify Metabolomic Signatures of Pediatric Chronic Kidney Disease Etiology.
Journal of the American Society of Nephrology : JASN
Jan 11, 2022
BACKGROUND: Untargeted plasma metabolomic profiling combined with machine learning (ML) may lead to discovery of metabolic profiles that inform our understanding of pediatric CKD causes. We sought to identify metabolomic signatures in pediatric CKD b...
Delivery mode and perinatal antibiotics influence the predicted metabolic pathways of the gut microbiome.
Scientific reports
Sep 1, 2021
Delivery mode and perinatal antibiotics influence gut microbiome composition in children. Most microbiome studies have used the sequencing of the bacterial 16S marker gene but have not reported the metabolic function of the gut microbiome, which may ...
Nasopharyngeal metabolomics and machine learning approach for the diagnosis of influenza.
EBioMedicine
Aug 19, 2021
BACKGROUND: Respiratory virus infections are significant causes of morbidity and mortality, and may induce host metabolite alterations by infecting respiratory epithelial cells. We investigated the use of liquid chromatography quadrupole time-of-flig...
Utilizing machine learning with knockoff filtering to extract significant metabolites in Crohn's disease with a publicly available untargeted metabolomics dataset.
PloS one
Jul 29, 2021
Metabolomic data processing pipelines have been improving in recent years, allowing for greater feature extraction and identification. Lately, machine learning and robust statistical techniques to control false discoveries are being incorporated into...
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