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October 15, 2025Open Access

Comprehensive curation and harmonization of small molecule MS/MS libraries in Spectraverse

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Authors

VGVishu GuptaHQHantao QiangHCHyung-Doo Chung

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Overview

Spectraverse compiles curated MS/MS spectra, enhancing metabolite identification and machine learning accuracy.

Key Points

  • The comprehensive library allows for improved metabolite identification in untargeted metabolomics, facilitating research.
  • Spectraverse addresses common issues like low-resolution spectra and missing metadata, increasing data quality.
  • A preprocessing pipeline standardizes chemical structures and harmonizes metadata, ensuring consistency across the library.
  • The project highlights previously undocumented pitfalls in public spectral libraries that impact machine-learning training.

Cite This Study

Gupta et al. (2025) studied this question.

synapsesocial.com/papers/68efa18f9d05deea71d13d19https://doi.org/10.26434/chemrxiv-2025-4pzxn
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