Development of a scoring parameter to characterize data quality of centroids in high-resolution mass spectra

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

High-resolution mass spectrometry is widely used in many research fields allowing for accurate mass determinations. In this context, it is pretty standard that high-resolution profile mode mass spectra are reduced to centroided data, which many data processing routines rely on for further evaluation. Yet information on the peak profile quality is not conserved in those approaches; i.e., describing results reliability is almost impossible. Therefore, we overcome this limitation by developing a new statistical parameter called data quality score (DQS). For the DQS calculations, we performed a very fast and robust regression analysis of the individual high-resolution peak profiles and considered error propagation to estimate the uncertainties of the regression coefficients. We successfully validated the new algorithm with the vendor-specific algorithm implemented in Proteowizard’s msConvert. Moreover, we show that the DQS is a sum parameter associated with centroid accuracy and precision. We also demonstrate the benefit of the new algorithm in nontarget screenings as the DQS prioritizes signals that are not influenced by non-resolved isobaric ions or isotopic fine structures. The algorithm is implemented in Python, R, and Julia programming languages and supports multi- and cross-platform downstream data handling.

Original languageEnglish
JournalAnalytical and Bioanalytical Chemistry
Volume414
Issue number22
Pages (from-to)6635-6645
Number of pages11
ISSN1618-2642
DOIs
Publication statusPublished - 09.2022
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2022, The Author(s).

    Research areas

  • Centroiding, Data processing, Data quality, HRMS
  • Chemistry

Recently viewed

Researchers

  1. Nigel Forrest

Publications

  1. Gain Adaptation in Sliding Mode Control Using Model Predictive Control and Disturbance Compensation with Application to Actuators
  2. Using Language Learning Resources on YouTube
  3. The Framework for Inclusive Science Education
  4. Elemental analysis using electron beam‐induced K X‐rays
  5. Is the Y/F Index Suitable for Population Genetic Studies?
  6. Design rules for environmental biodegradability of phenylalanine alkyl ester linked ionic liquids
  7. Atomic Animals
  8. Artificial Intelligence as a cultural technique
  9. Adaptive wavelet methods for saddle point problems
  10. Predictive mapping of plant species and communities using GIS and Landsat data in a southern Mongolian mountain range
  11. Combining fusion-based and solid-state additive manufacturing
  12. The dependency of the banks’ assets and liabilities
  13. A blueprint for mapping and modelling ecosystem services
  14. Narrative dialogic reading with wordless picture books
  15. Comparison of Supervised versus Self-Administered Stretching on Bench Press Maximal Strength and Force Development
  16. Dietary patterns of children on three indigenous societies
  17. From Planning to Implementation: Top-Down and Bottom-Up Approaches for Collaborative Watershed Management
  18. Revidierbarkeit, ein Muster der Hypersphäre
  19. Where do the data live?
  20. Model of mobility demands for future short distance public transport systems
  21. Effects of oral corrective feedback on the development of complex morphosyntax
  22. The First 50 Contributions to the Data Observer Series - An Overview
  23. The importance of understanding the multiple dimensions of power in stakeholder participation for effective biodiversity conservation