Using “StructureMASST,” globally available raw data can be analyzed,  enabling new insights into environmental, biological, and human samples.

For most sample types less than 10 percent of the molecular fingerprints observable through mass spectrometry can be  identified. This is even true for human samples, although humans are among the best-studied organisms.

A paper just published in Nature Biotechnology with participation from BOKU introduces StructureMASST, a tool that enables users to answer the question: “Where has a specific molecule been detected so far?”. To do so, StructureMASST retrieves molecular fingerprints of the target molecule and searches for them across hundreds of thousands of publicly accessible samples measured by laboratories worldwide using high-resolution mass spectrometry. The range of sample types covered is as diverse as the contributing laboratories and includes studies from clinical research, plant sciences, natural product chemistry, and environmental sciences.

“A key aspect of our approach is that we do not rely on the molecular annotations originally assigned by these laboratories. Instead, we directly search the publicly available raw data they have uploaded. This allows users to identify molecules that may not have been known to the original data generators,” explains Yasin El Abiead from the Institute of Analytical Chemistry at BOKU University.

In the new paper, the researchers illustrate the value of this approach through several examples. For instance, they demonstrate that the microbially produced natural product Surfactin C can be detected not only in microbial cultures but also in human samples from individuals living in rural communities. “Furthermore, we show that previously unknown molecular analogues can be discovered, illustrated using drugs, where such analogues are detectable across different regions of the human body. We also demonstrate how to interpret such StructureMASST results.”, says El Abiead.

The tool is accessible via any web browser and is intended to serve as a gateway to the world of small molecules in public metabolomics raw data—even for users without expertise in mass spectrometry or metabolomics: https://structure-masst.gnps2.org/

Scientific contact:
Dr. Yasin El Abiead
Institute of Analytical Chemistry
BOKU University
E-mail: yasin.el-abiead(at)boku.ac.at