Awesome Mass Spectral Libraries

A curated list of resources and tools to use and build mass spectral libraries.

Contents

• Specifications
• Spectral Libraries
• Quality Assessment
• Library Generation
• Handling of Spectral Libraries
• Compound Annotation
• Other Related Resources

Specifications

• mzSpecLib: MS library format specifications

Spectral Libraries

Public (Open)

• GNPS
• MassBankEU, contribute spectra on GitHub
• MoNA (MassBank of North America)

Commercial

• NIST
• mzCloud: MSn spectral tree library

Spectral Quality Assessment

• msPurity: R, purity score

Spectral Library Generation

• mzmine: Java, GUI/CLI, process MS data, ion mobility spectrometry, generate spectral libraries, visualize spectra
• RMassBank + scripts: Generate spectral libraries, requires specific data acquisition method
• MSMS-Chooser - Automatically select MS/MS from LC standard runs and generate GNPS libraries

Handling of Spectral Libraries

• Metabolomics USI resolver: Web-tool, visualize library spectra and mirror plots

Compound Annotation

• FASST / fastMASST: Search single spectrum against public libraries or studies
• GNPS2: Web-apps, nextflow workflows, spectral library matching, molecular networking
• mzmine: Spectral library matching, molecular networking, MS2Deepscore (soon)

Other Related Resources

• RepoRT (cite): Retention time database

Contribute

Contributions welcome! Read the contribution guidelines first.