NIST Forensics Mass Spectra Library with In-Source CID

An evaluated collection of in-source collisionally-induced dissociation mass spectra for compounds relevant to forensics, such as seized drugs and cutting agents. The data is provided in .SDF and .RDS formats for use with specialized software or the R programming language.

Use Cases

• Identify unknown compounds by matching experimental mass spectra against the library's in-source CID spectra.
• Analyze ion fragmentation patterns for seized drugs and cutting agents to support forensic chemical identification.
• Develop spectral matching algorithms using the provided .SDF or .RDS data structures for automated analysis.

Strengths

• Produced by the National Institute of Standards and Technology as part of a series of high-quality mass spectral libraries.
• Data format includes .RDS for direct use with the R programming language, facilitating computational analysis.

Limitations

• The specific number of spectra, compounds, or rows is not provided, limiting assessment of scale.
• Requires specialized software (e.g., NIST MS Search) or conversion tools for full exploration on Windows systems.

Provenance

Source

National Institute of Standards and Technology

Collection Method

Mass spectra collected using Direct Analysis in Real-Time Mass Spectrometry by NIST scientists or contributing agencies.

Time Range

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Freshness

Last updated March 2025.

Geography

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