Supplementary Dataset - Current data processing methods and reporting standards for untargeted analysis of volatile organic compounds using direct mass spectrometry: a systematic review

Extracted dataset for 'Current data processing methods and reporting standards for untargeted analysis of volatile organic compounds using direct mass spectrometry: a systematic review.'

Searches were performed in Web of Science and Scopus databases. The search was limited to papers published after 2014 and up to and including 25^th July 2022. The terms “mass spec”, “metabo”, and volat” were required to appear in either the title, abstract or keywords. Papers were excluded if the terms “chromatograph”, “tandem mass spec”, “GC-MS”, “LC-MS”, or “review” appeared in the title, abstract or keywords. The citations identified were imported into Covidence. Duplicates were identified using the Covidence online software and removed. The abstracts were then screened by searching for the terms ‘GC’ and ‘LC’, and each appearance manually checked to ensure it referred to chromatography before exclusion.

Articles were included in the study if they:

• Employed a direct mass spectrometry method
• Performed untargeted metabolomics
• Used a soft ionisation method
• Analysed gas-phase volatile organic compounds

Articles were excluded from the study if they:

• Did not present original mass spectrometry data
• Performed only tandem mass spectrometry
• Only used mass spectrometry in combination with a separation method such as chromatography
• Were not available in English

Information regarding publication (author and publication year), sample type, data collection methods, data processing methods, statistical analysis, software and packages used to process the data, cited data processing workflows, and the data and code availability.