Cyanobacterial Metabolite Mass Spectrometry Reference Spectra, 150 Compounds

A 2026 contribution by Franziska Schanbacher expands publicly available reference data for cyanobacterial specialized metabolites. The dataset provides 2905 unique high-resolution tandem mass spectrometry (HRMS/MS) spectra representing 150 distinct compounds. This work addresses a previous scarcity in libraries like MassBank EU, which included spectra for only 14 such compounds.

Use Cases

• Improving annotation success in non-targeted metabolomics based on the expanded library of reference spectra.
• Benchmarking spectral matching algorithms based on the curated HRMS/MS data.
• Dereplicating known cyanobacterial metabolites in environmental samples based on the provided reference spectra.
• Identifying gaps in current spectral libraries based on the analysis of shortcomings revealed in the proof-of-concept study.

Strengths

• Significantly expands a previously sparse data domain, increasing from 14 to 150 distinct cyanobacterial metabolites.
• Contains 2905 unique HRMS/MS spectra, providing multiple reference points per compound.
• Proof-of-concept analysis demonstrated up to a 5-fold increase in annotation success.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 54.8 KB file size suggests a limited scope, primarily containing reference metadata.

Provenance

Source

figshare

Collection Method

Systematically acquired and curated HRMS/MS reference spectra from cyanobacterial metabolites.

Freshness

Last updated 2026-04-23 11:35:58; freshness should be verified.