Classification and treatment of errors in reference mass spectra
Anzor I. Mikaia, S G. Lias, Stephen E. Stein
Requirements to reference spectra and criteria for mass spectrum inclusion, modification and deletion are developed as a result of evaluation of thousands of spectra and analysis of encountered errors. Errors due to a sample, device and operator, data acquisition and data entry processes are identified. The possible actions may include correction of non-spectral data, peak editing and exclusion of a record as a reference spectrum; literature spectra with transcription errors may be corrected to match the published data. It is concluded that the most important part of the evaluation procedure is spectra interpretation on the basis of mass spectral rules and evaluators experience; the computer generated quality index values are not sufficient since it cannot recognize many of the common problems found in the spectra .
February 27-March 4, 1994
"Database development", "Evaluation", Classification of errors"