ADAP-GC is an automated computational pipeline for untargeted, GC/MS-based
metabolomics studies. It takes raw mass spectrometry data as input and carries out a …

Traditional options available for deconvolution of data from gas chromatography-mass
spectrometry (GC-MS) experiments have mostly been confined to semi-automated methods …

In the post‐genomic era, increasing efforts have been made to describe the relationship
between the genome and the phenotype in cells and organisms. It has become clear that …

Abstract Motivation: The Automated Mass Spectral Deconvolution and Identification System
(AMDIS) is freeware extensively applied in metabolomics. However, datasets processed by …

Background Non-targeted metabolomics based on mass spectrometry enables high-
throughput profiling of the metabolites in a biological sample. The large amount of data …

Annotation of metabolites remains a major challenge in liquid chromatography–mass
spectrometry (LC–MS) based untargeted metabolomics. The current gold standard for …

Untargeted metabolomics aims to quantify the complete set of metabolites within a biological
system, most commonly by liquid chromatography/mass spectrometry (LC/MS). Since nearly …

Target-based metabolomics, focused on a subset of metabolites representative of key
pathways, is a valuable tool for assessing metabolic changes resulting from genetic …

The metabolome is composed of a vast number of small-molecule metabolites that exhibit a
diversity of physical and chemical properties and exist over a wide dynamic range in …

Gas chromatography-mass spectrometry (GC-MS) is routinely applied to the metabolite
profiling of biological samples. Time-of-flight (TOF)-GC-MS metabolite profiling is based on …