The critical evaluation of a comprehensive mass spectral library.
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.
Ausloos
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P
NIST Mass Spectrometry Data Center, Gaithersburg, Maryland 20899, USA.
Clifton
C L
CL
Lias
S G
SG
Mikaya
A I
AI
Stein
S E
SE
Tchekhovskoi
D V
DV
Sparkman
O D
OD
Zaikin
V
V
Zhu
D
D
D055598:Chemical Phenomena; D002621:Chemistry; D016208:Databases, Factual / Q000592:standards*; D008401:Gas Chromatography-Mass Spectrometry / Q000592:standards; D013058:Mass Spectrometry / Q000592:standards*; D009626:Terminology as Topic