Abstract
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.
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References
NIST/EPA/NIH Mass Spectral Database, Standard Reference Database 1, 1992; NIST 98, Standard Reference Database 1, 1998, Standard Reference Data Program, National Institute of Standards and Technology, Gaithersburg, MD.
McLafferty, F. W.; Stauffer, D. B. Registry of Mass Spectral Data, 6th Electronic Edition; Wiley: New York, 1994.
Several other examples are: The Eight Peak Index of Mass Spectra; Royal Society of Chemistry: Nottingham, England;
The Chemical Concepts Quality Collection; Chemical Concepts GmbH: Weinheim, Germany;
SBDS Spectral Database; National Institute of Materials and Chemical Research: Ibaraki, Japan.
Speck, D. D.; Venkataraghavan, R.; McLafferty, F. W. Org. Mass Spectrom. 1978, 13, 209.
Milne, G. W. A.; Budde, W. L.; Heller, S. R.; Martinsen, D. P.; Oldham, R. G. Org. Mass Spectrom. 1982, 17, 547.
Terwilliger, D. T.; Behbehani, A. L.; Ireland, J. C.; Budde, W. L. Biomed. Environ. Mass Spectrom. 1987, 14, 263.
Domokos, L.; Henneberg, D.; Weinamm, B. Anal. Chim. Acta 1983, 150, 37–44.
Zhu, D.; She, J.; Hong, Q.; Liu, R.; Lu, P.; Wang, L. Analyst 1988, 113, 1261–1265.
Lias, S. G. J. R. J. Res. NIST 1989, 94, 25.
McLafferty, F. W.; Stauffer, D. B.; Loh, S. Y. J. Amer. Soc. Mass Spectrom. 1991, 2, 438–439.
Stein, S. E.; Ausloos, P.; Lias, S. G. J. Amer. Soc. Mass Spectrom. 1991, 2, 441.
See, for example: Watson, J. T. Introduction to Mass Spectrometry, 3rd ed.; Lippincott-Raven: Philadelphia, 1997;
McLafferty, F. W.; Turecek, F. Interpretation of Mass Spectra, Fourth ed.; University Science Books: Mill Valley, CA, 1993;
Vul’fson, N. S.; Zaikin, V. G.; Mikaya, A. I. Mass Spectrometry of Organic Compounds; Khimiya: Moscow, 1986;
Beynon, J. H.; Saunders, R. A.; Williams, A. E. The Mass Spectra of Organic Molecules; Elsevier: Amsterdam, 1968.
Hertz, H.; Hites, R. A.; Biemann, K. Anal. Chem. 1971, 43, 681.
Heller, S. R.; Milne, G. W. A. EPA/NIH Mass Spectral Data Base, NSRDS-NBS 63, U. S. Government Printing Office, Washington D. C. 1978–1983, Vols 1–3, Suppl 1–2.
Chemical Information System, an on-line collection of databases administered in the 1970s by Fein—Marquart Associates, Baltimore, MD.
McLafferty, F. W.; Zhang, M.-Y.; Stauffer, D. B.; Loh, S. Y. J. Am. Soc. Mass Spectrom. 1998, 9, 92–95.
Stein, S. E.; Scott, D. R. J. Am. Soc. Mass Spectrom. 1994, 5, 859–866.
Stein, S. E. J. Am. Soc. Mass Spectrom. 1994, 5, 316–323.
Stein, S. E. J. Am. Soc. Mass Spectrom. 1995, 6, 644.
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An erratum to this article is available at http://dx.doi.org/10.1016/S1044-0305(99)00027-6.
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Ausloos, P., Clifton, C.L., Lias, S.G. et al. The critical evaluation of a comprehensive mass spectral library. J Am Soc Mass Spectrom 10, 287–299 (1999). https://doi.org/10.1016/S1044-0305(98)00159-7
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DOI: https://doi.org/10.1016/S1044-0305(98)00159-7