In the modern “omics” era, measurement of the human exposome is a critical missing link
between genetic drivers and disease outcomes. High-resolution mass spectrometry …

Background Untargeted metabolomics approaches based on mass spectrometry obtain
comprehensive profiles of complex biological samples. However, on average only 10% of …

Spectrum–structure correlation is playing an increasingly crucial role in spectral analysis
and has undergone significant development in recent decades. With the advancement of …

Precision medicine, utilizing genomic and phenotypic data, aims to tailor treatments for
individual patients. However, successful implementation into clinical practice is challenging …

The majority of tandem mass spectrometry (MS/MS) spectra in untargeted metabolomics and
exposomics studies lack any annotation. Our deep learning framework, Integrated Data …

Specialized metabolite (SM) diversification is a core process to plants' adaptation to diverse
ecological niches. Here, we implemented a computational mass spectrometry–based …

Ribosomally synthesized and post-translationally modified peptides (RiPPs) are a
chemically diverse class of metabolites. Many RiPPs show potent biological activities that …

The oral microbiota has an enormous impact on human health, with oral dysbiosis now
linked to many oral and systemic diseases. Recent advancements in sequencing, mass …

Map** the chemical space of compounds to chemical structures remains a challenge in
metabolomics. Despite the advancements in untargeted liquid chromatography-mass …

Chemical exposure can be linked with various adverse effects, but the causal association is
still poorly understood. To meet the challenge, non-target screening (NTS) based on liquid …