Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Unknown identification using reference mass spectra. Quality evaluation of databases.

F W McLafferty1, D A Stauffer, S Y Loh

  • 1Baker Chemistry Laboratory, Cornell University, Ithaca, NY 14853-1301, USA. fredwmcl@aol.com

Journal of the American Society for Mass Spectrometry
|December 10, 1999
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Revisiting the use of the EORTC QLQ-STO22 to assess health-related quality of life of patients with gastric cancer: incorporating updated treatment options and cross-cultural perspectives.

Gastric cancer : official journal of the International Gastric Cancer Association and the Japanese Gastric Cancer Association·2024
Same author

Breast cancer survivors: return to work and wage loss in selected hospitals in Malaysia.

Supportive care in cancer : official journal of the Multinational Association of Supportive Care in Cancer·2017
Same author

Influence of testosterone on mean arterial pressure: A physiological study in male and female normotensive WKY and hypertensive SHR rats.

Physiology international·2017
Same author

Epigenetic Control of the Vasopressin Promoter Explains Physiological Ability to Regulate Vasopressin Transcription in Dehydration and Salt Loading States in the Rat.

Journal of neuroendocrinology·2016
Same author

Analytical information from mass spectrometry, past and future.

Journal of the American Society for Mass Spectrometry·2013
Same author

Efficiency of collisionally-activated dissociation and 193-nm photodissociation of peptide ions in fourier transform mass spectrometry.

Journal of the American Society for Mass Spectrometry·2013
Same journal

A Robotic Sample Handling Platform for Fully Automated Nanospray Desorption Electrospray Ionization Mass Spectrometry Imaging.

Journal of the American Society for Mass Spectrometry·2026
Same journal

Direct Analysis in Real-Time Tandem Mass Spectrometry for Rapid Screening of Thirty-one Plant Growth Regulator Residues in <i>Rehmannia glutinosa</i>.

Journal of the American Society for Mass Spectrometry·2026
Same journal

Characterization of Alkane Oxidation Products in a Corona-Discharge Reactor Using Ammonia-Doped Ion Mobility-Mass Spectrometry.

Journal of the American Society for Mass Spectrometry·2026
Same journal

Integration of a Modified Synchrotron Radiation Photoionization Time-of-Flight Mass Spectrometer with a Residual Gas Analyzer for Complementary Detection of Catalytic Products with Different Ionization Energies.

Journal of the American Society for Mass Spectrometry·2026
Same journal

Screen for Tissue-Specific Markers of Drug-Induced Phospholipidosis Using Mass Spectrometry Imaging.

Journal of the American Society for Mass Spectrometry·2026
Same journal

Molecular Framework Modification in Mass Spectrometry: Atom Exchange, Insertion, and Deletion.

Journal of the American Society for Mass Spectrometry·2026
See all related articles

Database efficiency for identifying unknown compounds using mass spectrometry relies on the number of unique compounds, not spectral peaks. Even a few peaks provide significant value for accurate identification.

Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Chemical Identification

Background:

  • Early mass spectrometry spectral collections demonstrated the value of partial reference spectra.
  • Routine measurements, even with errors, enabled correct compound identification.
  • Previous studies highlighted the qualitative utility of mass spectrometry data.

Purpose of the Study:

  • To quantitatively assess the determinants of mass spectrometry database efficiency for identifying unknown compounds.
  • To evaluate the impact of spectral peak number, compound diversity, and spectral quality on identification accuracy.
  • To develop a statistical matching quality index for mass spectrometry database performance.

Main Methods:

  • Statistical evaluation of matching performance using varying numbers of spectral peaks.

Related Experiment Videos

  • Analysis of database expansion effects on identification rates.
  • Quantification of the value of duplicate spectra and error correction in reference data.
  • Development and application of a novel matching quality index.

    • Main Results:

    • The number of unique compounds is the primary driver of database efficiency, surpassing the number of peaks.
    • As few as 6, 12, or 18 peaks in a reference spectrum provide substantial identification value (13%, 67%, 96% of hundreds of peaks).
    • A second spectrum of the same compound is 50% as valuable as the first; error correction significantly enhances performance.

    Conclusions:

    • Database size and compound diversity are critical for effective mass spectrometry-based identification of unknowns.
    • Optimizing reference spectral quality and quantity, rather than solely increasing peak data, improves identification success.
    • The developed matching quality index confirms that larger, more diverse databases are most effective.