mini-Ni: GC-MS Spectra and Retention Indices for 104 Nitrogen-Rich Compounds

104 nitrogen-containing compounds, primarily aromatic heterocycles, are documented with electron ionization mass spectra and retention indices. The database, created by Dmitriy Matyushin and published in 2025, partially addresses a gap in existing GC-MS libraries for this important class of analytes. For 72 molecules, retention indices are provided for three different heating rates on both non-polar and polar stationary phases.

Use Cases

• Training or benchmarking compound identification algorithms based on mass spectra and retention index data.
• Validating the reliability of GC-MS library searches for nitrogen-containing priority pollutants.
• Supporting research on the environmental analysis of triazole, pyrazole, imidazole, and diazine derivatives.

Strengths

• Contains data for 104 specific molecules, focusing on an underrepresented chemical class.
• Provides retention indices for 72 molecules under three different heating rates, adding experimental detail.
• Data is provided in multiple formats (XLSX, SDF, MSP, JDX) suitable for import into standard software like NIST MS Search.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small at 389.7 KB, indicating a limited scope of compounds.

Provenance

Source

Figshare, authored by Dmitriy Matyushin. Corresponding paper: Sholokhova AY et al., Toxics. 2025.

Collection Method

Data gathered via gas chromatography-mass spectrometry (GC-MS) under specified experimental conditions.

Time Range

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Freshness

Last updated 2026-05-14 07:03:45; freshness should be verified.

Geography

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