Evaluation of Data-Dependent MS/MS Acquisition Parameters for Non-Targeted Metabolomics and Molecular Networking of Environmental Samples: Focus on the Q Exactive Platform Article Swipe
Paolo Stincone
,
Abzer Kelminal Pakkir Mohamed Shah
,
Robin Schmid
,
Lana G. Graves
,
Stilianos Papadopoulos Lambidis
,
Ralph R. Torres
,
Shu-Ning Xia
,
Vidit Minda
,
Allegra T. Aron
,
Mingxun Wang
,
Chambers C. Hughes
,
Daniel Petras
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.analchem.3c01202
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.analchem.3c01202
Non-targeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) is a widely used tool for metabolomics analysis, enabling the detection and annotation of small molecules in complex environmental samples. Data-dependent acquisition (DDA) of product ion spectra is thereby currently one of the most frequently applied data acquisition strategies. The optimization of DDA parameters is central to ensuring high spectral quality, coverage, and number of compound annotations. Here, we evaluated the influence of 10 central DDA settings of the Q Exactive mass spectrometer on natural organic matter samples from ocean, river, and soil environments. After data analysis with classical and feature-based molecular networking using MZmine and GNPS, we compared the total number of network nodes, multivariate clustering, and spectrum quality-related metrics such as annotation and singleton rates, MS/MS placement, and coverage. Our results show that automatic gain control, microscans, mass resolving power, and dynamic exclusion are the most critical parameters, whereas collision energy, TopN, and isolation width had moderate and apex trigger, monoisotopic selection, and isotopic exclusion minor effects. The insights into the data acquisition ergonomics of the Q Exactive platform presented here can guide new users and provide them with initial method parameters, some of which may also be transferable to other sample types and MS platforms.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.analchem.3c01202
- OA Status
- green
- Cited By
- 51
- References
- 59
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4385799000
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4385799000Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.analchem.3c01202Digital Object Identifier
- Title
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Evaluation of Data-Dependent MS/MS Acquisition Parameters for Non-Targeted Metabolomics and Molecular Networking of Environmental Samples: Focus on the Q Exactive PlatformWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-08-14Full publication date if available
- Authors
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Paolo Stincone, Abzer Kelminal Pakkir Mohamed Shah, Robin Schmid, Lana G. Graves, Stilianos Papadopoulos Lambidis, Ralph R. Torres, Shu-Ning Xia, Vidit Minda, Allegra T. Aron, Mingxun Wang, Chambers C. Hughes, Daniel PetrasList of authors in order
- Landing page
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https://doi.org/10.1021/acs.analchem.3c01202Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://pmc.ncbi.nlm.nih.gov/articles/PMC10469366/pdf/ac3c01202.pdfDirect OA link when available
- Concepts
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Chemistry, Metabolomics, Focus (optics), Environmental chemistry, Analytical Chemistry (journal), Chromatography, Optics, PhysicsTop concepts (fields/topics) attached by OpenAlex
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51Total citation count in OpenAlex
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2025: 27, 2024: 20, 2023: 4Per-year citation counts (last 5 years)
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59Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.annotations. | 62 |
| abstract_inverted_index.control</i>, | 133 |
| abstract_inverted_index.metabolomics | 12 |
| abstract_inverted_index.multivariate | 111 |
| abstract_inverted_index.optimization | 46 |
| abstract_inverted_index.spectrometer | 78 |
| abstract_inverted_index.spectrometry | 4 |
| abstract_inverted_index.transferable | 196 |
| abstract_inverted_index.trigger</i>, | 157 |
| abstract_inverted_index.environmental | 24 |
| abstract_inverted_index.environments. | 89 |
| abstract_inverted_index.exclusion</i> | 140, 162 |
| abstract_inverted_index.feature-based | 96 |
| abstract_inverted_index.<i>microscans, | 134 |
| abstract_inverted_index.Data-dependent | 26 |
| abstract_inverted_index.selection</i>, | 159 |
| abstract_inverted_index.<i>monoisotopic | 158 |
| abstract_inverted_index.quality-related | 115 |
| abstract_inverted_index.chromatography-tandem | 2 |
| cited_by_percentile_year.max | 100 |
| cited_by_percentile_year.min | 97 |
| corresponding_author_ids | https://openalex.org/A5012059205 |
| countries_distinct_count | 3 |
| institutions_distinct_count | 12 |
| corresponding_institution_ids | https://openalex.org/I8087733 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/14 |
| sustainable_development_goals[0].score | 0.8700000047683716 |
| sustainable_development_goals[0].display_name | Life below water |
| citation_normalized_percentile.value | 0.98533173 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |