Despite decades of bile acid research, diverse biological roles for bile acids have been
discovered recently due to developments in understanding the human microbiota. As …

Microbiotas are a malleable part of ecosystems, including the human ecosystem.
Microorganisms affect not only the chemistry of their specific niche, such as the human gut …

For decades, variability in clinical efficacy of the widely used inflammatory bowel disease
(IBD) drug 5-aminosalicylic acid (5-ASA) has been attributed, in part, to its acetylation and …

Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …

Molecular networking has become a key method to visualize and annotate the chemical
space in non-targeted mass spectrometry data. We present feature-based molecular …

Bile acids (BAs) mediate the crosstalk between human and microbial cells and influence
diseases including Clostridioides difficile infection (CDI). While bile salt hydrolases (BSHs) …

Abstract microbeMASST, a taxonomically informed mass spectrometry (MS) search tool,
tackles limited microbial metabolite annotation in untargeted metabolomics experiments …

A mosaic of cross-phylum chemical interactions occurs between all metazoans and their
microbiomes. A number of molecular families that are known to be produced by the …

The metabolome includes not just known but also unknown metabolites; however,
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …

Determining the structure and phenotypic context of molecules detected in untargeted
metabolomics experiments remains challenging. Here we present reverse metabolomics as …