In the last 50 years, a wealth of information has been published in the field of chemometrics. New inductees to this discipline can be overwhelmed by the collection of books, proceedings, symposia, etc., and often ask what they should read to get a basic understanding of chemometrics concepts and applications. The following list of books, journals and key journal articles is a starting point.

Books

• Beebe, Kenneth R.; Pell, Randy J., and Seasholtz, Mary Beth. Chemometrics: A Practical Guide. New York: John Wiley & Sons, Inc.; 1998.
• Brereton, Richard G. Chemometrics: Data Analysis for the Laboratory and Chemical Plant Chichester, UK: John Wiley & Sons; 2003.
• Cook, R.D. and Weisberg, S. Residuals and Influence in Regression. (Chapman and Hall: New York, 1982).
• Gemperline, Paul. Practical Guide to Chemometrics. Boca Raton, London, New York: CRC Press; 2006.
• Jackson, J. Edward. A User’s Guide to Principal Components. New York: John Wiley & Sons; 1991.
• Kowalski, B.R., Ed. Chemometrics. Mathematics and Statistics in Chemistry. (D. Reidel Publishing, 1984).
• Kowalski, B.R., Ed. Chemometrics: Theory and Application. ACS Symposium Series 52. (American Chemical Society: Washington, DC, 1977).
• Malinowski, Edmund R. Factor Analysis in Chemistry, 2nd Edition. New York: John Wiley & Sons, Inc.; 1991.
• Manly, Bryan F. J. Multivariate Statistical Methods-a Primer. London: Chapman and Hall; 1986.
• Martens, H. and Naes, T. Multivariate Calibration. New York, NY: John Wiley & Sons; 1989.
• Massart, D. L.; Vandeginste, B. G. M.; Deming, S. N.; Michotte, Y., and Kaufman, L. Chemometrics: a Textbook. New York, NY: Elsevier; 1988.
• Massart, D. L.; Vandeginste, B. G. M.; Buydens, L. M. C.; De Jong, S.; Lewi, P. J., and Smeyers-Verbeke, J. Handbook of Chemometrics and Qualimetrics. Part A. Amsterdam: Elsevier; 1997.
• —. Handbook of Chemometrics and Qualimetrics. Part B. Amsterdam: Elsevier; 1998.
• Naes, Tormod; Isaksson, Tomas; Fearn, Tom, and Davies, Tony. A User Friendly Guide to Multivariate Calibration and Classification. Chichester, UK: NIR Publications; 2002.
• Sharaf, M.A.; Illman, D.L.; and Kowalski, B.R. Chemometrics. (Wiley: New York, 1986).
• Walters, F.H.; Parker, L.R.; Morgan, S.L.; and Deming, S.N. Sequential Simplex Optimization. (CRC Press: Boca Raton, 1991).

Journals

• Elsevier’s Chemometrics and Intelligent Laboratory Systems.
• Wiley’s Journal of Chemometrics.
• Journal of Chemical Information and Computer Sciences.
• Technometrics, from the American Society for Quality and the American Statistical Association.
• Analytica Chimica Acta, from Elsevier.

Articles

• Beebe, K.R. and Kowalski, B.R. “An Introduction to Multivariate Calibration and Analysis.” Anal. Chem., 59:1007A-1017A, 1987.
• Derde, M.P.; Coomans, D., and Massart, D.L. “SIMCA (soft independent modeling of class analogy) demonstrated with characterization and classification of Italian olive oil.” J. Assoc. Off. Anal. Chem. 1984; 67(4):721-727.
• Geladi, P. and Kowalski, B.R. “Partial least-squares regression: a tutorial.” Anal. Chim. Acta. 1986; 185:1-17.
• Haaland, D.M. and Thomas, E.V. “Partial Least-Squares Methods for Spectral Analysis. 1. Relation to Other Quantitative Calibration Methods and the Extraction of Qualitative Information”. Anal. Chem., 60:1193-1202, 1988.
• Kowalski, B. R.; Schatzki, T. F., and Stross, F. H. “Classification of archaeological artifacts by applying pattern recognition to trace element data.” Anal. Chem. 1972; 44:2176.
• Kwan, W.O. and Kowalski, B. R. “Classification of wines by applying pattern recognition to chemical composition data.” J. Food Sci.1978; 43:1320-1323.
• MacFie, H.J.H.; Light, N.D.; and Bailey, A.J. “Natural taxonomy of collagen based on amino acid composition.” J. Theor. Biol. 1988; 131:401-418.
• Tauler, R; Kowalski, B; and Fleming, S. “Multivariate curve resolution applied to spectral data from multiple runs of an industrial process.”Anal. Chem. 1993; 65(15):2040-2047.
• Wold, S. and Sjostrom, M. “SIMCA: a method for analyzing chemical data in terms of similarity and analogy.” Washington, D.C.: American Chemical Society; 1977; 52 (Chemometrics, Theory and Application), 243-282. ACS Symposium Series.
• Oliveri, P. “Chemometrics: A Bridge to the AI Age” The Analytical Scientist, Sept. 25, 2025

Websites, Databases and Lists

• The Nicolaas Faber has an extensive list of papers in a very nicely categorized presentation.
• Johan Trygg’s Chemometrics Home Page
• The Spectroscopy & Chemometrics section of the University of Copenhagen includes extensive lists of chemometrics related information

We maintain an extensive database of publications concerning chemometrics. If you need background about methods and/or applications, let us know and we will send you a list.