DART-HRMS Mass Spectra of Organic Disulfides with Reaction Pathways

Experimental and computational data investigating sulfur chemistry in DART-MS gas streams. The dataset, authored by Benedetta Garosi and last updated in April 2026, includes results from DART-HRMS analysis of diphenyl disulfide and other disulfide classes, with ab initio/DFT calculations exploring reaction mechanisms. It is a 93.0 KB XLSX file shared under a CC-BY-NC-4.0 license on figshare.

Use Cases

• Interpret DART mass spectra of organic disulfides based on identified reaction artifacts and branching ratios.
• Model reaction pathways of organosulfur compounds with metastable helium and hydroxyl radicals using computational chemistry data.
• Assess solvent suitability for disulfide detection in DART-HRMS based on experimental observations of benzene, dichloromethane, and hexane.
• Validate spectral interpretation methods for aryl, alkyl, benzyl, and phenyl disulfide classes.

Strengths

• Dataset includes both experimental DART-HRMS results and computational ab initio/DFT calculations.
• Specific m/z peaks and reaction intermediates like PhS• and •OH are characterized.
• Analysis covers multiple disulfide compound classes: aryl, alkyl, benzyl, and phenyl.

Limitations

• Row count and column-level documentation are unknown, requiring manual inspection after download.
• The dataset is small at 93.0 KB, indicating limited scope.
• Data may reflect experimental bias inherent to the specific DART-HRMS setup used.

Provenance

Source

figshare

Collection Method

Experimental DART-HRMS analysis coupled with computational ab initio/DFT calculations and variational transition state theory.

Time Range

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Freshness

Last updated 2026-04-14 17:09:35.

Geography

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