Biology subjects

Gauglitz, J.

Publications and source records attributed to Gauglitz, J..

4 recordsLinked to original sources

bioRxiv2025

An open-source platform for reference data-driven analysis of untargeted metabolomics

Untargeted tandem mass spectrometry (MS/MS)-based metabolomics enables broad characterization of small molecules in complex samples, yet the majority of spectra in a typical experiment remain unannotated, limiting biological interpretation. Reference data-driven (RDD) metabolomics addresses this gap by contextualizing spectra through comparison to curated, metadata-annotated reference datasets, allowing inference of spectrum origins without requiring exact structural identification. Here, we present an open-source RDD metabolomics platform comprising a user-friendly web application and a Python software package that perform RDD analyses directly from molecular networking outputs generated by GNPS. The tools support visualization and statistical analysis of RDD results, including interactive bar plots, heat maps, principal component analysis, and Sankey diagrams. We illustrate the approach using a hierarchical reference dataset of 3,500 food items to derive dietary patterns from stool metabolomics data of omnivore and vegan participants. The analysis reveals clear dietary group separation, demonstrating how RDD metabolomics can extract biologically meaningful patterns from otherwise unannotated spectra. Thus, the RDD metabolomics platform removes technical barriers for the metabolomics community to adopting reference data-driven analysis, with the functionality freely available at https://github.com/bittremieuxlab/gnps-rdd and https://gnps-rdd.streamlit.app/.

bioinformatics↗

bioRxiv2025

Tracing the origins of molecular signals in food through integrative metabolomics and chemical databases

Foods contain thousands of chemical constituents beyond macronutrients, including bioactive metabolites, processing by-products, and contaminants that remain poorly characterized. The Periodic Table of Food Initiative (PTFI) is establishing a standardized global reference for food composition using untargeted mass spectrometry. We analyzed the first PTFI release ([~]24,000 molecular features across 500 foods) by linking annotated and unannotated signals to curated databases of pharmaceuticals, agrochemicals, food contact chemicals, and natural products. Annotated compounds revealed characteristic chemical patterns across food groups, while unannotated features exposed xenobiotic signatures and potential contamination pathways. A taxonomy-aware search identified unexpected natural products, such as biochanin A and phlorizin produced by Canada thistle. Together, these analyses show how agricultural practices, environmental exposures, and processing shape food chemistry and highlight the value of food metabolomics for advancing a One Health understanding of the molecular connections between the environment, food systems, and human health.

bioinformatics↗

bioRxiv2019

Chemical Impacts of the Microbiome Across Scales Reveal Novel Conjugated Bile Acids

A mosaic of cross-phyla chemical interactions occurs between all metazoans and their microbiomes. In humans, the gut harbors the heaviest microbial load, but many organs, particularly those with a mucosal surface, associate with highly adapted and evolved microbial consortia1. The microbial residents within these organ systems are increasingly well characterized, yielding a good understanding of human microbiome composition, but we have yet to elucidate the full chemical impact the microbiome exerts on an animal and the breadth of the chemical diversity it contributes2. A number of molecular families are known to be shaped by the microbiome including short-chain fatty acids, indoles, aromatic amino acid metabolites, complex polysaccharides, and host lipids; such as sphingolipids and bile acids3-11. These metabolites profoundly affect host physiology and are being explored for their roles in both health and disease. Considering the diversity of the human microbiome, numbering over 40,000 operational taxonomic units12, a plethora of molecular diversity remains to be discovered. Here, we use unique mass spectrometry informatics approaches and data mapping onto a murine 3D-model13-15 to provide an untargeted assessment of the chemical diversity between germ-free (GF) and colonized mice (specific-pathogen free, SPF), and report the finding of novel bile acids produced by the microbiome in both mice and humans that have evaded characterization despite 170 years of research on bile acid chemistry16.

microbiology↗

bioRxiv2019

MASST: A Web-based Basic Mass Spectrometry Search Tool for Molecules to Search Public Data.

CorrespondenceWe introduce a web-enabled small-molecule mass spectrometry (MS) search engine. To date, no tool can query all the public small-molecule tandem MS data in metabolomics repositories, greatly limiting the utility of these resources in clinical, environmental and natural product applications. Therefore, we introduce a Mass Spectrometry Search Tool (MASST) (https://proteosafe-extensions.ucsd.edu/masst/), that enables the discovery of molecular relationships among accessible public metabolomics and natural product tandem mass spectrometry data (MS/MS).

bioinformatics↗