The Critical Evaluation of a Comprehensive Mass Spectral Library
P Ausloos, C L. Clifton, S G. Lias, A I. Mikaya, Stephen E. Stein, Dmitrii V. Tchekhovskoi, O D. Sparkman, Vladimir G. Zaikin, D Zhu
A description of the methods used to build a high quality, comprehensive reference library of electron-ionization mass spectra is presented. Emphasis is placed on the most challenging part of this project the improvement of quality by expert evaluation. The methods employed for this task were developed over the course of a spectrum-by-spectrum review of a library containing well over 100,000 spectra. Although the effectiveness of this quality improvement task depended critically on the expertise of the evaluators, a number of guidelines are discussed which were found to be effective in performing this onerous and often subjective task. A number of specific examples of the particularly challenging task of spectrum editing are given.
Journal of the American Society for Mass Spectrometry