AIMC Topic: Metabolomics

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SmartGate is a spatial metabolomics tool for resolving tissue structures.

Briefings in bioinformatics
Imaging mass spectrometry (IMS) is one of the powerful tools in spatial metabolomics for obtaining metabolite data and probing the internal microenvironment of organisms. It has dramatically advanced the understanding of the structure of biological t...

3D-MSNet: a point cloud-based deep learning model for untargeted feature detection and quantification in profile LC-HRMS data.

Bioinformatics (Oxford, England)
MOTIVATION: Liquid chromatography coupled with high-resolution mass spectrometry is widely used in composition profiling in untargeted metabolomics research. While retaining complete sample information, mass spectrometry (MS) data naturally have the ...

Using Artificial Intelligence to Better Predict and Develop Biomarkers.

Clinics in laboratory medicine
Advancements in technology have improved biomarker discovery in the field of heart failure (HF). What was once a slow and laborious process has gained efficiency through use of high-throughput omics platforms to phenotype HF at the level of genes, tr...

METAbolomics data Balancing with Over-sampling Algorithms (META-BOA): an online resource for addressing class imbalance.

Bioinformatics (Oxford, England)
MOTIVATION: Class imbalance, or unequal sample sizes between classes, is an increasing concern in machine learning for metabolomic and lipidomic data mining, which can result in overfitting for the over-represented class. Numerous methods have been d...

Deep learning-based pseudo-mass spectrometry imaging analysis for precision medicine.

Briefings in bioinformatics
Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics provides systematic profiling of metabolic. Yet, its applications in precision medicine (disease diagnosis) have been limited by several challenges, including metabolite id...

massNet: integrated processing and classification of spatially resolved mass spectrometry data using deep learning for rapid tumor delineation.

Bioinformatics (Oxford, England)
MOTIVATION: Mass spectrometry imaging (MSI) provides rich biochemical information in a label-free manner and therefore holds promise to substantially impact current practice in disease diagnosis. However, the complex nature of MSI data poses computat...

CRISP: a deep learning architecture for GC × GC-TOFMS contour ROI identification, simulation and analysis in imaging metabolomics.

Briefings in bioinformatics
Two-dimensional gas chromatography-time-of-flight mass spectrometry (GC × GC-TOFMS) provides a large amount of molecular information from biological samples. However, the lack of a comprehensive compound library or customizable bioinformatics tool is...

Metabolite discovery: Biochemistry's scientific driver.

Cell metabolism
Metabolite identification represents a major challenge, and opportunity, for biochemistry. The collective characterization and quantification of metabolites in living organisms, with its many successes, represents a major biochemical knowledgebase an...

Food Metabolomics.

Journal of nutritional science and vitaminology
Foods contain not only nutrients but also a wide variety of components related to flavor and functionality. Many studies have been conducted on the components of foods. Quantitative analysis has been used to assess compounds in food such as sugars, a...