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Mass Spectral Library Quality Assurance by Inter-Library Comparison.

William E Wallace1, Weihua Ji2, Dmitrii V Tchekhovskoi2

  • 1Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899-8362, USA. william.wallace@nist.gov.

Journal of the American Society for Mass Spectrometry
|January 28, 2017
PubMed
Summary

This study presents a method for identifying and fixing errors in mass spectral libraries by comparing entries for the same compound. Outlier entries, often containing spectral or descriptor errors, were reliably detected, improving data quality for forensic analysis.

Keywords:
Cross-checkCurationData validationElectron ionization mass spectrometryQuality controlStandard reference data

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Area of Science:

  • Analytical Chemistry
  • Forensic Science
  • Data Curation

Background:

  • Mass spectral libraries are crucial for identifying unknown compounds.
  • Ensuring the accuracy of these libraries is vital for reliable scientific analysis, particularly in forensic investigations.
  • Existing methods for error detection may not be comprehensive.

Purpose of the Study:

  • To develop and demonstrate a method for discovering and correcting errors in mass spectral libraries.
  • To improve the quality and reliability of mass spectral data used in forensic science.
  • To provide guidance for curators on identifying common errors.

Main Methods:

  • Comparing multiple entries of the same compound across curated reference libraries.
  • Identifying outlier entries based on spectral data and chemical descriptors.
  • Visual inspection of spectra and associated metadata to pinpoint errors.

Main Results:

  • The comparison method effectively identified outlier entries, which frequently contained errors.
  • Errors were found in both the spectral data and the accompanying chemical descriptors.
  • The method was successfully applied to forensic compounds in the NIST/EPA/NIH Mass Spectral Library and the SWGDRUG library.

Conclusions:

  • The described method is a reliable approach for detecting and correcting errors in mass spectral libraries.
  • Improved library accuracy enhances the confidence in forensic compound identification.
  • A checklist for curators can aid in systematic error detection during inter-library comparisons.