Orbitool: a software tool for analyzing online Orbitrap mass spectrometry data Article Swipe
Runlong Cai
,
Yihao Li
,
Yohann Clément
,
Dandan Li
,
Clément Dubois
,
Marlène Fabre
,
Laurence Besson
,
Sebastien Perrier
,
C. George
,
Mikael Ehn
,
Cheng Huang
,
Ping Yi
,
Yingge Ma
,
Matthieu Riva
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.5194/amt-14-2377-2021
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.5194/amt-14-2377-2021
The Orbitrap mass spectrometer has recently been proved to be a powerful instrument to accurately measure gas-phase and particle-phase organic compounds with a greater mass resolving power than other widely used online mass spectrometers in atmospheric sciences. We develop an open-source software tool (Orbitool, https://orbitrap.catalyse.cnrs.fr, last access: 4 February 2021) to facilitate the analysis of long-term online Orbitrap data. Orbitool can average long-term data while improving the mass accuracy by re-calibrating each mass spectrum, assign molecular formulae of compounds and their isotopes to measured signals, and export time series and mass defect plots. The noise reduction procedure in Orbitool can separate signal peaks from noise and reduce the computational and storage expenses. Chemical ionization Orbitrap data from laboratory experiments on ozonolysis of monoterpenes and ambient measurements in urban Shanghai were used to test Orbitool. For the test dataset, the average mass accuracy was improved from <2 to <0.5 ppm by mass calibrating each spectrum. The denoising procedure removed 97 % of the noise peaks from a spectrum averaged for 30 min while maintaining the signal peaks, substantially helping the automatic assignment of unknown species. To illustrate the capabilities of Orbitool, we used the most challenging and complex dataset we have collected so far, which consists of ambient gas-phase measurements in urban Shanghai. These tests showed that Orbitool was able to automatically assign hundreds of molecular formulae as well as their isotopes with high accuracy.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.5194/amt-14-2377-2021
- https://amt.copernicus.org/articles/14/2377/2021/amt-14-2377-2021.pdf
- OA Status
- gold
- Cited By
- 26
- References
- 41
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3088147077
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3088147077Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.5194/amt-14-2377-2021Digital Object Identifier
- Title
-
Orbitool: a software tool for analyzing online Orbitrap mass spectrometry dataWork title
- Type
-
articleOpenAlex work type
- Language
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enPrimary language
- Publication year
-
2021Year of publication
- Publication date
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2021-03-26Full publication date if available
- Authors
-
Runlong Cai, Yihao Li, Yohann Clément, Dandan Li, Clément Dubois, Marlène Fabre, Laurence Besson, Sebastien Perrier, C. George, Mikael Ehn, Cheng Huang, Ping Yi, Yingge Ma, Matthieu RivaList of authors in order
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https://doi.org/10.5194/amt-14-2377-2021Publisher landing page
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https://amt.copernicus.org/articles/14/2377/2021/amt-14-2377-2021.pdfDirect link to full text PDF
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YesWhether a free full text is available
- OA status
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goldOpen access status per OpenAlex
- OA URL
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https://amt.copernicus.org/articles/14/2377/2021/amt-14-2377-2021.pdfDirect OA link when available
- Concepts
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Orbitrap, Mass spectrometry, Noise (video), Mass spectrum, Software, Chemistry, Computer science, Analytical Chemistry (journal), Remote sensing, Artificial intelligence, Environmental chemistry, Chromatography, Programming language, Geology, Image (mathematics)Top concepts (fields/topics) attached by OpenAlex
- Cited by
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26Total citation count in OpenAlex
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2025: 9, 2024: 9, 2023: 5, 2022: 2, 2021: 1Per-year citation counts (last 5 years)
- References (count)
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41Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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