Orbitool: A software tool for  analyzing online Orbitrap mass spectrometry data

Cai, Runlong; Li, Yihao; Clément, Yohann; Li, Dandan; Dubois, Clément; Fabre, Marlène; Besson, Laurence; Perrier, Sébastien; George, Christian; Ehn, Mikael; Huang, Cheng; Yi, Ping; Ma, Yingge; Riva, Matthieu

doi:10.5194/amt-2020-267

Cited by 1 publication

(1 citation statement)

References 33 publications

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“…The raw mass spectra were first extracted by Orbitool (Cai et al, 2020) and the molecular information was then achieved by applying a homemade toolkit based on the MATLAB software. The toolkit drew on the idea from "tofTools" package which is used for analyzing the mass spectral data obtained from the TOF analyzer, such as nitrate CI-API-TOF (Junninen et al, 2010).…”

Section: Data Analysis Of Nitrate Ci-orbitrapmentioning

confidence: 99%

Unambiguous identification of N-containing oxygenated organic molecules using CI-Orbitrap in an eastern Chinese megacity

Ma²,

Huang³

et al. 2022

Preprint

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Abstract. Oxygenated organic molecules (OOMs) are dominated by the N-containing species in polluted urban environment. As N-containing OOMs, especially those with more than one nitrogen atoms, prevailed in the high m/z range (m/z > 350Th), unambiguous identification of N-containing OOMs is highly desirable for understanding of their formation processes, precursors and influencing factors. To achieve this, we applied an ultra-high-resolution chemical ionization-orbitrap (CI-Orbitrap) in a field campaign and found that OOMs contain one (1N-OOMs), two (2N-OOMs) and three (3N-OOMs) nitrogen atoms respectively comprised 50 %, 26 % and 4 % of total OOMs. More interestingly, the fraction of 2N-OOMs increased with the increase of carbon number (nC) and were dominated by the ones derived from aliphatic precursors (2N-OOMAli, 64.2 %), indicating the importance of multistep oxidation. Plausible precursors of 2N-OOMs were aliphatics (2N-OOMAli, 64.2 %), aromatics (2N-OOMAro, 16 %), and monoterpenes (2N-OOMMT, 15.4 %). The 2N-OOMAli was the most abundant 2N-OOMs and its fraction even increased in the polluted day with enhanced proportion of the ones with nC>10. While 2N-OOMAli and 2N-OOMAro were dominated by daytime photochemical production, nighttime NO3-initiated oxidation dominated the formation of 2N-OOMMT. 2N-OOMAro were of highest oxygenation level, followed by 2N-OOMMT and 2N-OOMAli, which were affected by photochemistry and NOx concentrations. These results highlight the significant formation of 2N-OOMs and the influencing factors, on their formation in polluted urban environment, where various VOC precursors and atmospheric oxidants present.

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Section: Data Analysis Of Nitrate Ci-orbitrapmentioning

confidence: 99%