دورية أكاديمية
Weighting Low-Intensity MS/MS Ions and m / z Frequency for Spectral Library Annotation
| العنوان: | Weighting Low-Intensity MS/MS Ions and m / z Frequency for Spectral Library Annotation |
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| المؤلفون: | Chloe Engler Hart, Tobias Kind, Pieter C. Dorrestein, David Healey, Daniel Domingo-Fernández |
| سنة النشر: | 2024 |
| مصطلحات موضوعية: | Biochemistry, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, untargeted metabolomics experiments, improve matching accuracy, fidelity distance metrics, experimental mass spectrum, assign higher importance, pinpointing spectral features, previously reported weights, ms data analysis, applied weighting preprocessing, spectral library, based preprocessing, weights resulted, weights might, weighting low, values within, values tend, unknown spectra, related spectra, previous approaches, ms ions, modified cosine, lower peaks, fundamental step, examined scenarios |
| الوصف: | Calculating spectral similarity is a fundamental step in MS/MS data analysis in untargeted metabolomics experiments, as it facilitates the identification of related spectra and the annotation of compounds. To improve matching accuracy when querying an experimental mass spectrum against a spectral library, previous approaches have proposed increasing peak intensities for high m / z ranges. These high m / z values tend to be smaller in magnitude, yet they offer more crucial information for identifying the chemical structure. Here, we evaluate the impact of using these weights for identifying structurally related compounds and mass spectral library searches. Additionally, we propose a weighting approach that (i) takes into account the frequency of the m / z values within a spectral library in order to assign higher importance to the most common peaks and (ii) increases the intensity of lower peaks, similar to previous approaches. To demonstrate our approach, we applied weighting preprocessing to modified cosine, entropy, and fidelity distance metrics and benchmarked it against previously reported weights. Our results demonstrate how weighting-based preprocessing can assist in annotating the structure of unknown spectra as well as identifying structurally similar compounds. Finally, we examined scenarios in which the utilization of weights resulted in diminished performance, pinpointing spectral features where the application of weights might be detrimental. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| العلاقة: | https://figshare.com/articles/journal_contribution/Weighting_Low-Intensity_MS_MS_Ions_and_i_m_i_i_z_i_Frequency_for_Spectral_Library_Annotation/25065948Test |
| DOI: | 10.1021/jasms.3c00353.s001 |
| الإتاحة: | https://doi.org/10.1021/jasms.3c00353.s001Test https://figshare.com/articles/journal_contribution/Weighting_Low-Intensity_MS_MS_Ions_and_i_m_i_i_z_i_Frequency_for_Spectral_Library_Annotation/25065948Test |
| حقوق: | CC BY-NC 4.0 |
| رقم الانضمام: | edsbas.705FD6B |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/jasms.3c00353.s001 |
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