DART-MS Sulfur Chemistry Data for Organic Disulfide Analysis

DART-HRMS analysis of diphenyl disulfide revealed peaks for [PhSSPh]+•, [PhSSPh + H]+, [PhSPh]+•, and [PhSOSPh + H]+ alongside fragments and adducts. The 139.9 KB dataset, authored by Benedetta Garosi and last updated in April 2026, contains computational and experimental results exploring reaction mechanisms with metastable helium and hydroxyl radicals. A systematic interpretation method for disulfide mass spectra was developed and tested on aryl, alkyl, benzyl, and phenyl compounds.

Use Cases

• Training models to identify mass spectrometry artifacts based on described reaction pathways with He* and •OH.
• Benchmarking computational chemistry predictions against experimental DART-HRMS results for disulfides.
• Developing spectral interpretation rules for organic disulfides based on the systematic approach described.
• Investigating solvent effects on detection capability using data from benzene, dichloromethane, hexane, and other solvents.

Strengths

• Data includes both experimental DART-HRMS results and ab initio/DFT calculations.
• A systematic interpretation method was developed and applied to multiple disulfide classes (aryl, alkyl, benzyl, phenyl).
• Specific solvent effects on detection are documented.

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 139.9 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Experimental DART-HRMS analysis coupled with computational chemistry calculations.

Time Range

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Freshness

Last updated 2026-04-14 17:09:34; freshness should be verified.

Geography

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