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

Publications

  1. FaST: A linear time stack trace alignment heuristic for crash report deduplication
  2. Understanding the properties of isospectral points and pairs in graphs
  3. Analyzing math teacher students' sensitivity for aspects of the complexity of problem oriented mathematics instruction
  4. Trait correlation network analysis identifies biomass allocation traits and stem specific length as hub traits in herbaceous perennial plants
  5. The signal location task as a method quantifying the distribution of attention
  6. Applications of the Simultaneous Modular Approach in the Field of Material Flow Analysis
  7. Generating Energy Optimal Powertrain Force Trajectories with Dynamic Constraints
  8. Universal Threshold Calculation for Fingerprinting Decoders using Mixture Models
  9. Understanding reading as a form of language-use
  10. Towards a Bayesian Student Model for Detecting Decimal Misconceptions
  11. A statistical study of the spatial evolution of shock acceleration efficiency for 5 MeV protons and subsequent particle propagation
  12. What does it mean to be sensitive for the complexity of (problem oriented) teaching?
  13. “Ideation is Fine, but Execution is Key”
  14. Performance analysis for loss systems with many subscribers and concurrent services
  15. Simulating X-ray beam energy and detector signal processing of an industrial CT using implicit neural representations
  16. A new way of assessing the interaction of a metallic phase precursor with a modified oxide support substrate as a source of information for predicting metal dispersion
  17. Stimulating Computing
  18. Improving students’ science text comprehension through metacognitive self-regulation when applying learning strategies
  19. Identification of conductive fiber parameters with transcutaneous electrical nerve stimulation signal using RLS algorithm
  20. Introducing split orders and optimizing operational policies in robotic mobile fulfillment systems
  21. A localized boundary element method for the floating body problem
  22. Foundations and applications of computer based material flow networks for einvironmental management
  23. Explaining and controlling for the psychometric properties of computer-generated figural matrix items
  24. TARGET SETTING FOR OPERATIONAL PERFORMANCE IMPROVEMENTS - STUDY CASE -
  25. Dynamic priority based dispatching of AGVs in flexible job shops
  26. An analytical approach to evaluating bivariate functions of fuzzy numbers with one local extremum
  27. Stability analysis of a linear model predictive control and its application in a water recovery process
  28. From Knowledge to Application
  29. Neural correlates of the enactment effect in the brain
  30. What can conservation strategies learn from the ecosystem services approach?
  31. Computer als Medium
  32. Analysis of long-term statistical data of cobalt flows in the EU
  33. Scaffolding argumentation in mathematics with CSCL scripts
  34. Simulation based optimization of lot sizes for opposing logistic objectives
  35. Robust feedback linearization control of a throttle plate by using an approximated pd regulator
  36. Text Comprehension as a Mediator in Solving Mathematical Reality-Based Tasks