Journal
ATMOSPHERIC ENVIRONMENT
Volume 178, Issue -, Pages 129-139Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.atmosenv.2018.01.034
Keywords
UHRMS; ESI; APPI; Environmental samples; Direct infusion; Orbitrap
Funding
- European Research Council (ERC) [279405]
- U.K. Natural Environment Research Council (NERC) [NE/H52449X/1]
- Natural Sciences and Engineering Research Council of Canada
- Sir Winston Churchill Society of Edmonton
- Cambridge Trust
- M. Curie Intra-European fellowship [254319]
- NERC [NE/H52449X/1] Funding Source: UKRI
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High resolution, high accuracy mass spectrometry is widely used to characterise environmental or biological samples with highly complex composition enabling the identification of chemical composition of often unknown compounds. Despite instrumental advancements, the accurate molecular assignment of compounds acquired in high resolution mass spectra remains time consuming and requires automated algorithms, especially for samples covering a wide mass range and large numbers of compounds. A new processing scheme is introduced implementing filtering methods based on element assignment, instrumental error, and blank subtraction. Optional post-processing incorporates common ion selection across replicate measurements and shoulder ion removal. The scheme allows both positive and negative direct infusion electrospray ionisation (ESI) and atmospheric pressure photoionisation (APPI) acquisition with the same programs. An example application to atmospheric organic aerosol samples using an Orbitrap mass spectrometer is reported for both ionisation techniques resulting in final spectra with 0.8% and 8.4% of the peaks retained from the raw spectra for APPI positive and ESI negative acquisition, respectively.
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