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ATR Correction
P. R. Griffiths and J. deHaseth, Fourier Transform Infrared Spectrometry, John Wiley & Sons, New York, (1986).
Baseline Correction, GIFTS(Auto-Leveling Method)
L.V. Azarraga and D. A. Hanna, GIFTS, Athens ERL GC/FT-IR Software and User's Guide
Chemometrics, Preprocessing Techniques
P. Geladi, D. MacDougall and H. Martens, Appl. Spec., 39, 491 (1985).
(Reference to Multiplicative Scatter Correction.)
K.H. Norris and P.C. Williams, Cereal Chem., 62, 158 (1984).
Karl H. Norris, Food Research & Data Analysis, Proceedings of the 1982 IUFST Symposium, H. Martens Ed., Applied Science Publishers, Oslo, 1983.
(Using gap derivatives as pre-processing for quantitative models.)
A. Savitzky and M.J.E. Golay, Anal. Chem., 36, 1627 (1964).
J. Steiner, Y Termonia and J. Deltour, Anal. Chem., 44, 1906 (1972).
H.M. Madden, Anal. Chem., 50, 1383 (1978).
(The original (top), the first correction (middle), and the second correction (bottom) for the Savitzky-Golay smoothing & derivative method.)
B.J. Barnes M.S. Dhanoa and S.J. Lister, Applied Spectroscopy, 43, 772 (1989).
(Using SNV & Detrending for quantitative models.)
M.P. Fuller, G.L. Ritter and C.S. Draper, Applied Spectroscopy, 42, 217 (1988).
(Reference to simple pathlength and auto-baseline correction preprocessing.)
Classical Least Squares, (K-Matrix)
C.W. Brown, P.F.Lynch, R.J. Obremski and D.S. Lavery, Analytical Chemistry, 54, 1472, (1982).
D.M. Haaland and R.G. Easterling, Applied Spectroscopy, 34, 539 (1980).
D.M. Haaland and R.G. Easterling, Applied Spectroscopy, 36, 665 (1982).
D.M. Haaland, R.G. Easterling and D.A. Vopicka, Applied Spectroscopy, 39, 73 (1985).
Deconvolution
P. R. Griffiths and G. Pariente, Trends in Analytical Chemistry 5, No. 8, (1986).
Derivative
K. H. Norris and P. C. Williams, Cereal Chem, 61 #2 (1984), 158
Madden, Anal. Chem., 50 #9 (1978), 1383
Steiner et al., Anal. Chem., 44 #11 (1972), 1906
Savitzky and Golay, Analytical Chemistry 36, 1627, (1964)
Discriminant Analysis
H.L. Mark and D. Tunnell, Analytical Chemistry, 57, 1449, (1985).
H.L. Mark, Analytical Chemistry, 58, 379, (1985).
H.L. Mark, Analytical Chemistry, 59, 790, (1987).
(references to using Mahalanobis distances in wavelength space.)
P. C. Mahalanobis, Proc. Natl. Institute of Science of India, 2, 49, (1936)
(Original reference to Mahalanobis distance calculations.)
J.M. Dale and L.N. Klatt, Appl. Spec., 43, 1399, (1989).
M.F. Devaux, D. Bertrand, P. Robert and M. Qannari, Appl. Spec., 42, 1015, (1988).
G. Downey, P. Robert, D. Bertrand and P.M. Kelly, Appl. Spec., 44, 150, (1990).
J.S. Shenk, I. Landa, M.R. Hoover and M.O. Westerhaus, Crop Sci., 21, 355, (1981).
I.T. Joliffe, Principal Component Analysis, Springer-Verlag, New York, 1986.
(References to other discrimination techniques as well as PCA.)
Interpolation/Deresolution
W.A. Press, B.P. Flannery, et al, Numerical Recipes. Cambridge University Press. 1986. pg. 86-89.
Interferogram Compute
Peter R. Griffiths and James A. de Haseth. "Fourier Transform Infrared Spectroscopy". John D. Wiley & Sons. 1986. Chapters 1 and 3.
Robert H. Norton and Reinhard Beer. Journal of the Optical Society of America. Vol. 66, No. 3, March 1976. pg.259-64.
Robert H. Norton and Reinhard Beer. Journal of the Optical Society of America. Vol. 67, No. 3, March 1977. pg.419, Errata Table.
Inverse Least Squares, (Multiple Linear Regression, P-Matrix)
C.W. Brown, P.F.Lynch, R.J. Obremski and D.S. Lavery, Analytical Chemistry, 54, 1472, (1982).
H. Mark, Analytical Chemistry, 58, 2814 (1986).
K.H. Norris and P.C. Williams, Cereal Chem., 62, 158 (1984).
Kramers-Kronig Transform
R. de L. Kronig and H.A. Kramers, Atti Congr. Intern. Fisici, Como 2, 545 (1927)
D. G. Cameron, J.P. Jones, Computer Programs for Infrared Spectrophotometry XLII-XLVII, 6 (NRC Bulletin No. 16) (1977).
C.W. Peterson and B.W. Knight, J. Opt. Soc. Am. 63, 1238 (1973).
Laboratory Methods in Infrared Spectroscopy. R.G.J. Miller. Heyden & Sons, Ltd., London. 1965 pg.146-55.
K. Ohta and H. Ishida. Applied Spectroscopy. V42, #6, June 1988. pg. 952-57.
Light Scattering Correction, Multiplicative Scatter Correction
45. P. Geladi, D. MacDougall and H. Martens, Applied Spectroscopy, 39, 491 (1985).
Light Scattering Correction, Standard Normal Variate Transformation (SNV) and Detrending
R. J. Barnes, M. S. Dhanoa and Susan J. Lister, "Standard Normal Variate Transformation and De-trending of Near-Infrared Diffuse Reflectance Spectra," Applied Spectroscopy, 43 #5 (1989) 772.
Peak Characterizations, Height
Louis C. Barrett and Ray Wylie. Advanced Engineering Mathematics, Sixth Edition. McGraw-Hill. 1995. pg. 322-34.
Peak Characterizations, Center of Mass
George B. Thomas. Calculus and Analytic Geometry - Alternate Edition.Addison-Wesley Publishing Co., Inc. 1972. pg. 271.
Peak Characterizations, X Coordinate of True Peak Maximum
D.G. Cameron, J.K. Kauppinen, D.J. Moffatt, and H.H. Mantsch. "Precision in Condensed Phase Vibrational Spectroscopy". Applied Spectroscopy. 36, 245-250 (1982)
PeakFitting by Non-linear Least Squares
D.W. Marquardt, J. Soc. Ind. Appl. Math. 11, pp. 431-441, (1963)
Savitzky and Golay, Analytical Chemistry 36, 1627, (1964)
Steiner et al., Analytical Chemistry 44, No. 11, pp.1906-1909 (1972).
Madden, Analytical Chemistry 50, No. 9, pp.1383-1386 (1978).
P.D. Wilson and S.R. Polo, J. Opt. Soc. Am. 71, No. 5, pp. 599-603 (1981).
W.H.Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling in "Numerical Recipes"; Cambridge University Press, 1986; page 521-528.
DE Metzler, CM Harris, et al.,"Spectra of 3-Hydroxypyridines, Band-Shape Analysis and Evaluation of Tautomeric Equilibria"; Biochemistry, 12 #26 (1973) 5377
Principal Component Analysis Methods
E.H. Malinowski and D.G. Howery, Factor Analysis in Chemistry, John Wiley & Sons, New York, 1980.
E.H. Malinowski, J. Chemometrics, 1, 33 (1987).
E.H. Malinowski, Analytical Chemistry, 49, 606, (1977).
(References to indicator functions, error analysis and factor selection methods for PCA.)
I.T. Joliffe, Principal Component Analysis, Springer-Verlag, New York, 1986.
R. Aries, D. Lidiard and R. Spragg, Spectroscopy, 5, 41 (1990).
(A very nice tutorial on the basic principals behind factor analysis.)
P.M. Fredericks, J.B. Lee, P.R. Osborn and D.A J. Swinkels, Applied Spectroscopy, 39, 303, (1985).
S. Wold and M. Sjostrom, Chemometrics: Theory and Application, Kowalski, B.R., Ed., American Chemical Society, Washington, DC, 1977, pp 242-282.
Y. Miyashita et al., J. Chemometrics, 4, 97 (1990).
(Step-by-step description of the NIPALS PCA algorithm.)
Principal Component Regression/Partial Least Squares
P.M. Fredericks, J.B. Lee, P.R. Osborn and D.A J. Swinkels, Applied Spectroscopy, 39, 303, (1985).
(An excellent reference to PCR and PCA methods.)
D.M. Haaland and E.V. Thomas, Analytical Chemistry, 60, 1193 (1988).
D.M. Haaland and E.V. Thomas, Analytical Chemistry, 60, 1202 (1988).
(Show worked out examples of the PLS algorithm. Also shows use of F-test for outlier detection.)
P. Geladi and B. Kowalski, "Partial Least Squares Regression (PLS): a Tutorial", 1985 Educational Note, C.P.A.C. - University of Washington (1985).
M. Martens and H. Martens, Statistical Procedures in Food Research, "Partial Least Squares Regression", J.R. Piggott Ed., Elsevier Appl. Sci. Publishing, London, 1986.
W. Lindberg, J. Persson and S. Wold, Analytical Chemistry, 55, 643 (1983).
(One of the first papers showing the full PLS algorithm. Caution; this paper has errors and omissions.)
J. Sun, J. Chemometrics, 9, 21 (1995).
T. Almøy, and E. Haugland,Applied Spectroscopy, 48, 327 (1994).
J.M. Sutter, J.H. Kalivas and P.M. Lang, J. Chemometrics, 6, 217 (1992).
(References to different methods of selecting individual vectors to use for PCR, a.k.a., Reduced PCR.)
A. Lorber and B.R. Kowalski, Applied Spectroscopy, 44, 1464 (1990).
(Reference to the Leverage validation method for PCR & PLS.)
Smoothing
Steiner et al., Analytical Chemistry, 44 #11 (1972) 1906.
Madden., Analytical Chemistry, 50 #9 (1978) 1383.
Spectral Library Search
Alan Hanna, John C. Marshall and T. L. Isenhour,"A GC/FT-IR Compound Identification System", J. Chrom. Sci., 17, 434 (1979).
G. T. Rasmussen and T. L. Isenhour, "Library Retrieval of Infrared Spectra Based on Detailed Intensity Information", Applied Spectroscopy, 33, 371, (1979).
Stephen R. Lowry and David A. Huppler, "Infrared Spectral Search System for Gas Chromatography/Fourier Transform Infrared Spectrometry", Analytical Chemistry, 53, 889 (1981).
Spectral Subtraction
P. C. Gillette and J. L. Koenig, Applied Spectroscopy, 38 #3 (1984), 334
M. A. Friese and S. Banerjee, Applied Spectroscopy, 46 #2 (1992), 246
S. Banerjee and K. Li, Applied Spectroscopy, 45 #6 (1991), 1047
Spectral Unit Conversion, Kubelka-Munk
P. Kubelka and F. Munk, Z. Tech. Phys., 12, 593 (1931)
P. Kubelka, J. Opt. Soc. Am., 38, 448 (1948)
M.P. Fuller and P.R. Griffith, Analytical Chemistry, 0, 1906 (1978)
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