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Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons

Myriam Guillevic, Aurore Guillevic, Martin K. Vollmer, Paul Schlauri, Matthias Hill, Lukas Emmenegger, Stefan Reimann
2021 Journal of Cheminformatics  
In this work, we present data analysis tools to enable automated fragment formula annotation for unknown compounds measured by GC-EI-HRMS.  ...  For a systematic detection of emerging trace gases in the atmosphere, a new and powerful analytical method is gas chromatography (GC) of preconcentrated samples, followed by electron ionisation, high resolution  ...  We thank Georgios Papadopoulos, Mike Cubison (Tofwerk AG) and Harald Stark (Aerodyne Research Inc.) for their support related to the TOF instrument; Titian Steiger for improving efficiency of Python data  ... 
doi:10.1186/s13321-021-00544-w pmid:34607604 pmcid:PMC8491408 fatcat:mwxvpohj5ffwzlvtn6gwe7np7u

Automated fragment identification for electron ionisation mass spectrometry: application to atmospheric measurements of halocarbons [article]

Myriam Guillevic
2021 arXiv   pre-print
For a systematic detection of emerging trace gases in the atmosphere, a new and powerful analytical method is gas chromatography (GC) of preconcentrated samples, followed by electron ionisation, high resolution  ...  Our method has been trained and validated on >50 halocarbons and hydrocarbons with a molar masses of 30-330 g mol-1 , measured with a mass resolution of approx. 3500.  ...  Conclusion Gas chromatography followed by electron ionisation and high-resolution mass spectrometry is increasingly used for ambient air quality measurements and is a promising technique for non-target  ... 
arXiv:2103.13807v1 fatcat:issqxu3yojfw7po5bhtps2nshe