Chemometrics Refereed Publications

Refereed Publications from the Laboratory for Chemometrics

General

S.D. Brown, "Chemical Measurements and Data Reduction from a Systems Analysis Perspective", TrAC, 6 (10) 260-266 (1987).
S.D. Brown and R.S. Bear, Jr. "Chemometric Techniques in Electrochemistry: A Critical Review", CRC Crit. Rev. Analyt. Chem., 24, 99-131 (1993).
S.D. Brown, "Has the Chemometrics Revolution Ended?", Chemom. Intell. Lab. Syst., 30, 49-58 (1995).
S.D. Brown, "Chemical Systems Under Indirect Observation, Latent Properties and Chemometrics", Appl. Spectrosc., 49, 14A-31A (1995).
S.D. Brown, "Chemometrics", Encyclopedia of Statistical Sciences, Update, Wiley-Interscience: New York, NY, Update Vol. 3, 77-87 (1998). (Invited, main entry).
B.K. Lavine and S.D. Brown, "Winning at Chemometrics", Today's Chemist at Work, 6(9), 29-37 (1997).
B.K. Lavine and S.D. Brown, "Winning at Chemometrics", Managing the Modern Laboratory, 3(1), 9-14 (1998).
S.D. Brown, "Information and Data Handling in Chemistry and Chemical Engineering: The State of the Field from the Perspective of Chemometrics", Comp. Chem. Eng., 23, 203-216 (1998).
S.D. Brown, “Chemometrics.” In Encyclopedia of Analytical Chemistry, R.A. Myers, Ed.,Wiley Interscience, pp 9669-9671 (2000).S.D. Brown, Web publication. “A Short Primer on Chemometrics for Spectroscopists,” (URL: http://www.spectroscopynow.com/Spy/basehtml/SpyH/1,9076,2-1-2-0-0-news_detail-0-253,00.html), published 10 July 2001 by John Wiley and Sons, Ltd.

Calibration

T.F. Brown, D.M. Caster and S.D. Brown, "Speciation of Labile and Quasi-Labile Metal Complex Systems Using the Kalman Filter", NBS Special Publication, 681, 163-172 (1981).
S.C. Rutan and S.D. Brown, "In-Situ Pulsed Photoacoustic Spectroscopy and Selective Determination of Sorbed and Solution Praseodymium Species", Anal. Chim. Acta, 158, 113-117 (1984).
C.A. Scolari and S.D. Brown, "Multicomponent Analysis in Flow Injection Analysis with Square Wave Detection Using the Kalman Filter", Anal. Chim. Acta, 178, 239-246 (1985).
T.Q. Barker, H.R. Wilk, S.L. Monfre and S.D. Brown, "Multicomponent Analysis in Static and Flow Systems using Digital Filters", NBS J. Research, 93, 253-255 (1988).
R.S. Bear, Jr. and S.D. Brown, "Ultrasonic Pulse Method with Non-linear Calibration for Quantitative Monitoring of Polymer Blends Over a Wide Temperature Range", Anal. Chem., 65, 1169-1173 (1993).
T.B. Blank and S.D. Brown, "Data Processing Using Neural Networks", Anal. Chim.Acta, 277, 273-287 (1993).
T.B. Blank and S.D. Brown, "Nonlinear Multivariate Mapping of Chemical Data Using Feed- Forward Neural Networks", Anal. Chem., 65, 3081-3089 (1993).
T.B. Blank, S.T. Sum, S.D. Brown, S.L Monfre, "Transfer of Near-Infrared Multivariate Calibrations Without Standards", Anal. Chem., 68, 2987-2995 (1996).
S.T. Sum and S.D. Brown "Standardization of NIR Instruments with Differing Fiber Optic Probes", Appl. Spectrosc., 52, 869-877 (1998).
Joan Ferré and Steven D. Brown, “Reduction of Model Complexity by Orthogonalization with Respect to Non-Relevant Spectral Changes,” Applied Spectrosc., 55, 708-14 (2001).
H.W. Tan, C.R. Mittermayr, and S. D. Brown, “Robust Calibration with Respect to Background Variation,” Applied Spectrosc., 55, 827-33 (2001).
J. Ferré, S. D. Brown, and F.X. Rius, “Improved Calculation of the Net Analyte Signal in Inverse Multivariate Calibration,” J. Chemom., 15, 537-53 (2001).
H.-W. Tan and S.D. Brown, “Wavelet Hybrid Direct Standardization of Near-infrared Multivariate Calibration,” J. Chemom., 15, 647-64 (2001).
H.-W. Tan and S.D. Brown, “Wavelets Applied to Removing Non-constant, Varying Spectroscopic Background in Multivariate Calibration,” J. Chemom ., 16, 228-40 (2002).
H.-W. Tan, S. T. Sum and S. D. Brown, “Improvement of a Standard-Free Method For Near-Infrared Calibration Transfer”, Appl. Spectrosc. 56, 1098-1106 (2002).
R. N. Feudale, H.-W. Tan, S. D. Brown, “Piecewise Orthogonal Signal Correction,” Chemom. Intell. Lab. Syst., 63, 129-38 (2002).
R.N. Feudale, N. A. Woody, A. J. Myles, H.-W. Tan, S.D. Brown and J. Ferré, “Transfer of Multivariate Calibration Models: A Review”, Chemom. Intell. Lab. Syst., 64, 181-92 (2002).
H.-W.Tan and S. D. Brown, “Wavelet Multiscale Regression Analysis For Spectral Calibration Models,” J. Chemom., 17, 111-122 (2003).
H.-W. Tan and S.D. Brown, ‘Multivariate Calibration of Spectral Data using Dual-Domain Regression Analysis,” Analytica Chimica Acta, 2003, 490,291-301.
M.V. Rebec, J.E. Smous, S.D. Brown and H.-W. Tan, “Non-Invasive System for the Detection of Analytes in Body Fluids,” (U.S. Patent Application 60/355,358 filed 2/11/02).
H.-W. Tan and S.D. Brown, ‘Multivariate Calibration of Spectral Data using Dual-Domain Regression Analysis,” Analytica Chimica Acta, 490, 291-301 (2003).
N. A. Woody and S.D. Brown, “Partial Least Squares Modeling of Continuous Nodes in Bayesian Networks,” Analytica Chimica Acta, 490, 355-63 (2003).
R.N. Feudale, H.-W. Tan and S.D. Brown, “Improved Piecewise Orthogonal Signal Correction,” Appl. Spectrosc., 57, 1201-1206 (2003). (Accelerated paper.)
N. A. Woody, R.N. Feudale, A. J. Myles, and S.D. Brown, “Transfer of Multivariate Calibration Models Between Four Near-Infrared Spectrometers using Orthogonal Signal Correction,” Analyt. Chem., 76, 2595-2600 (2004).
Y. Liu and S.D. Brown, “Wavelet Multiscale Regression from the Perspective of Data Fusion,” Analytical and Bioanalytical Chemistry, 380, 445-52 (2004).
R.N. Feudale and S.D. Brown, Application of Partial Least Squares Regression to the Automatic Detection of Chemical vapors by passive Infrared Remotely Sensed Image Data,” Proc. SPIE, 5269, 243-251 (2004).
R. Feudale, H.-W. Tan and S.D. Brown, “Wavelet Orthogonal Signal Correction,” J. Chemom., 19, 55-63 (2005).
R. Feudale and S.D. Brown, “An Inverse Model for Target Detection,” Chemom. Intell. Lab. Syst., 77,75-84 (2005).

Modeling and Parameter Estimation

S.D. Brown and B.R. Kowalski, "Pseudopolarographic Determination of Metal Complex Stability Constants by Computer-Controlled Voltammetry", Anal. Chem., 51, 2133-2139 (1979).
D. Caster and J.J. Toman and S.D. Brown, "Curve Fitting of Semiderivative Linear Scan Voltammetric Responses: Effect of Reaction Reversibility", Anal. Chem., 55, 2143-2147 (1983).
T.F. Brown, D.M. Caster and S.D. Brown,Parameter Estimation Using the Kalman Filter: Heterogeneous Charge Transfer Kinetics", Anal. Chem., 56, 1214-1221 (1984).
S.C. Rutan and S.D. Brown, "Model Error Compensation in Multi-Component Analysis Using Adaptive Kalman Filtering", Anal. Chim. Acta, 160, 99-119 (1984).
S.C. Rutan and S.D. Brown, "Estimation of First-order Kinetic Parameters Using the Extended Kalman Filter", Anal. Chim. Acta, 167, 23-37 (1985).
S.C. Rutan and S.D. Brown, "Two-Dimensional and Three-Dimensional Analysis of Kinetic Systems Using the Extended Kalman Filter", Anal. Chim. Acta, 175, 219-229 (1985).
S.L. Monfre and S.D. Brown, "Kalman Filtering of First-Order Chemical Kinetics using Fourier Transform Infrared Spectroscopic Data", Anal. Chim. Acta, 200, 397-410 (1987).
T.Q. Barker and S.D. Brown, "Estimation of Second-Order Kinetic Parameters Using the Extended Kalman Filter", J. Chemom., 2, 137-154 (1988).
T.Q. Barker and S.D. Brown, "Analysis of Partially Resolved Liquid Chromatographic Peaks by using Dynamic Modelling with the Kalman Filter", Anal. Chim. Acta, 225, 53-69 (1989).
S.D. Brown, "Rapid Parameter Estimation with Incomplete Chemical Calibration Models", Chemom. Int. Lab. Systems, 10, 87-105 (1991).
R.S. Bear, Jr. and S.D. Brown, "Kalman Filter Optimized Simulation for Step Voltammetry", Anal. Chem., 65, 1061-1068, (1993).
T.B. Blank, S.D. Brown, A. Calhoun and D. Doren, "Neural Networks as Fitting Functions for Potential Energy Surfaces", J. Chem. Phys., 103, 4129-4137 (1995)
M.P. Freitas, S.D. Brown and J. A. Martins, “MIA-QSAR: A Simple 2D Image-Based Approach for Quantitative Structure Activity Relationship Analysis,” J. Mol. Struct., 738, 149-54 (2005).
J. Ghasemi, S. Saaidpour, S.D. Brown, QSPR Study for estimation of acidity constants of some aromatic acids derivatives using multiple linear regression (MLR) analysis, Journal of Molecular Structure THEOCHEM, 805, 27-32 (2006).

Pattern Recognition

S.D. Brown, B.R. Kowalski and R.K.Skogerboe, "Assessment of the Impact of Coal Mining on Water Quality by Pattern Recognition", Chemosphere, 9, 265-276 (1980).
T.B. Blank and S.D. Brown, "Adaptive, Global Extended Kalman Filters for Training Feed- Forward Neural Networks", J. Chemom., 8, 391-408 (1994).
K.L. Mello and S.D. Brown, "Novel 'Hybrid' Classification Method Employing Bayesian Networks," J. Chemom., 13, 579-591 (1999).
K.L. Mello and S.D. Brown, “Combining Recursive Partitioning and Uncertain Reasoning for Data Exploration and Characteristic Prediction,” Proceedings, AAAI Symposium on Predictive Toxicology, 119-122 (1999).
K.L. Mello and S.D. Brown, “System for Discovering Implicit Relationships in Data and a Method of Using the Same,” US Patent No. 6466929, Issued 10/15/02.
N.A. Woody and S.D. Brown, “Hybrid Networks: Making the Classifier Robust to Missing Data,” J.Chemom., 17, 266-273 (2003).
N. A. Woody and S.D. Brown, “Partial Least Squares Modeling of Continuous Nodes in Bayesian Networks,” Analytica Chimica Acta, 2003, 490, 355-63.
A.J. Myles and S.D. Brown, “Induction of Decision Trees Using Fuzzy Partitions,” J. Chemom., 2003, 17, 531-536.
A.J. Myles, R.N. Feudale, N. A. Woody, Yang Liu, and S.D. Brown, “An Introduction to Decision Tree Modeling,” J. Chemom.,18, 275-85 (2004) (featured article).
A.J. Myles and S.D. Brown, “Decision Pathway Modeling,” J. Chemom. 18, 286-93 (2004)
A. .J. Myles, T.A. Zimmerman and S.D. Brown, Transfer of Multivariate Classification Models Between Laboratory and Process Near-Infrared Spectrometers for the Discrimination of Green Arabica and Robusta Coffee Beans, Appl. Spectrosc., 60, 1198-1203 (2006).
N. A. Woody and S.D. Brown, “Selecting Wavelet Transform Scales for Multivariate Pattern Recognition,” J. Chemometrics, in press (2007).
N.A. Woody, J.T. Mondick and S.D. Brown, “Collection of Classifiers,” J.Chem. Inf. Comp. Soc.., submitted for publication (2007).

Signal Processing and Resolution

S.D. Brown, "Zeeman Effect-Based Background Correction in Atomic Absorption Spectroscopy", Anal. Chem., 49, 1269A-1281A (1977).
J.J. Toman, R.M. Corn and S.D. Brown, "Convolution Voltammetry of Metal Complexes", Anal. Chim. Acta, 123, 87-199 (1981).
J. J. Toman and S.D. Brown, "Peak Resolution by Semiderivative Voltammetry", Anal. Chem., 53, 1497-1504 (1981).
T.F. Brown and S.D. Brown, "Resolution of Overlapped Electrochemical Peaks with the Use of the Kalman Filter", Anal. Chem., 53, 1410-1417 (1981).
S.C. Rutan and S.D. Brown, "Pulsed Photoacoustic Spectroscopy and Spectral Deconvolution with the Kalman Filter for Determination of Metal Complexation Parameters", Anal. Chem., 55, 1707-1710 (1983).
C.A. Scolari and S.D. Brown, "Resolution of Strongly Overlapped Responses in Square-wave Voltammetry Using the Kalman Filter", Anal. Chim. Acta, 166, 253-260 (1984).
S.C. Rutan and S.D. Brown, "Simplex Optimized Adaptive Kalman Filter", Anal. Chim. Acta, 167, 39-50 (1985).
S.D. Brown and S.C. Rutan, "Adaptive Kalman Filtering", NBS J. Research, 90, 403-407 (1985).
S.D. Brown, "The Kalman Filter in Analytical Chemistry: Principles and Practical Applications", Anal. Chim. Acta, 181, 1-26 (1986).
T.Q. Barker and S.D. Brown, "Analysis of a Coeluting Chromatographic Pair in Liquid Chromatography", J. of Chromatography, 469, 77-90 (1989).
M. Redmond, H.R. Wilk and S.D. Brown, "Qualitative and Quantitative Analysis of Unresolved Responses in Liquid Chromatography with Fourier Transform Infrared Spectroscopic Detection", Anal. Lett., 22, 963-981 (1989).
H.R. Wilk and S.D. Brown, "Modifications to the Simplex-Adapted Kalman Filter", Anal. Chim. Acta, 225, 37-53 (1989).
S.D. Brown, "Real-Time Filtering of Data from Mobile, Passive Remote Infrared Sensors with Principal Component Models of Background", J. Chemom., 5, 147-161 (1991).
R.J. Larivee and S.D. Brown, "Near-Optimal Smoothing of Noisy Data using a Maximum Entropy Criterion", Anal. Chem., 64, 2057-2066 (1992).
S.L. Monfre and S.D. Brown, "Quantitative Fourier-Domain Analysis. Part 1: Analysis of Raw FTIR Interferograms", Appl. Spectrosc., 46, 1699-1710 (1992).
S.L. Monfre and S.D. Brown, "Quantitative Fourier-Domain Analysis. Part 2: Determination of Boundary Conditions", Appl. Spectrosc., 46, 1711-1718 (1992).
J. Ferré, S. D. Brown, and F.X. Rius, “Improved Calculation of the Net Analyte Signal in Inverse Multivariate Calibration,” J. Chemom., 15, 537-53 (2001).
Joan Ferré and Steven D. Brown, “Reduction of Model Complexity by Orthogonalization with Respect to Non-Relevant Spectral Changes,” Applied Spectrosc., 55, 708-14 (2001).
H.-W. Tan and S.D. Brown, “Wavelet Hybrid Direct Standardization of Near-infrared Multivariate Calibration,” J. Chemom., 15, 647-64 (2001).
H.W. Tan, C.R. Mittermayr, and S. D. Brown, “Robust Calibration with Respect to Background Variation,” Applied Spectrosc., 55, 827-33 (2001).
H.-W. Tan and S.D. Brown, “Wavelets Applied to Removing Non-constant, Varying Spectroscopic Background in Multivariate Calibration,” J. Chemom ., 16, 228-40 (2002).
R. N. Feudale, H.-W. Tan, S. D. Brown, “Piecewise Orthogonal Signal Correction,” Chemom. Intell. Lab. Syst., 63, 129-38 (2002).
R.N. Feudale, H.-W. Tan and S.D. Brown, “Improved Piecewise Orthogonal Signal Correction,” Appl. Spectrosc., 57, 1201-1206 (2003). (Accelerated paper.)
R.N. Feudale and S.D. Brown, Application of Partial Least Squares Regression to the Automatic Detection of Chemical vapors by passive Infrared Remotely Sensed Image Data,” Proc. SPIE, 5269, 243-251 (2004).
R. Feudale, H.-W. Tan and S.D. Brown, “Wavelet Orthogonal Signal Correction,” J. Chemom., 19, 55-63 (2005).
R. Feudale and S.D. Brown, “An Inverse Model for Target Detection,” Chemom. Intell. Lab. Syst., 77,75-84 (2005).

Miscellaneous

S.D. Brown, J.D.S. Danielson, C.J. Appellof and B.R. Kowalski, "A General Purpose Interface for the PDP-11 Minicomputer", Chem. Biomed. And Environ. Instrum., 9, 29-47 (1979).
S.D. Brown and B.R. Kowalski, "Minicomputer-Controlled, Background-Subtracted Anodic Stripping Voltammetry: Evaluation of Parameters and Performance", Anal. Chim. Acta, 107, 13-27 (1979).
S. Sengupta, S. Cheeseman, S.D. Brown, and H. Foley, "Partial Least Squares Regression For Mass Spectral Analysis Of H2 And D2 Scrambling Products", Industrial and Engineering Chemistry, 31, 2003-2010 (1992).
L.G. Weyer and S.D. Brown, "Application of New Variable Selection Techniques to Near Infrared Spectrometry", J. of NIR Spectrosc., 4, 163-174 (1996).

Chemometrics Reviews

Literature Reviews
S.D. Brown, T.Q. Barker, R.A. Larivee, S.L. Monfre, and H. Wilk, "Chemometrics: Fundamental Review", Anal. Chem., 60, 252-274R (1988).
S.D. Brown, "Chemometrics: Fundamental Review", Anal. Chem., 62, 84R-101R (1990).
S.D. Brown, R.S. Bear, Jr. and T.B. Blank, "Chemometrics: Fundamental Review", Anal. Chem., 64, 22R-49R (1992).
S.D. Brown, T.B. Blank, S.T. Sum and L.G. Weyer, "Chemometrics: Fundamental Review", Anal. Chem., 66, 315R-359R (1994).
S.D. Brown, S.T. Sum, F. Despagne and B.K. Lavine, "Chemometrics: Fundamental Review", Anal. Chem., 68, 21R-61R (1996).
R.N. Feudale, N. A. Woody, A. J. Myles, H.-W. Tan, S.D. Brown and J. Ferré, “Transfer of Multivariate Calibration Models: A Review”, Chemom. Intell. Lab. Syst., 64, 181-92 (2002).
Theory Reviews
S.D. Brown and R.S. Bear, Jr. "Chemometric Techniques in Electrochemistry: A Critical Review", CRC Crit. Rev. Analyt. Chem., 24, 99-131 (1993).
S.D. Brown, "Chemical Systems Under Indirect Observation, Latent Properties and Chemometrics", Appl. Spectrosc., 49, 14A-31A (1995).
S.D. Brown, “Chemometrics.” In Encyclopedia of Analytical Chemistry, R.A. Myers, Ed.,Wiley Interscience, pp 9669-9671 (2000).

Patents

K.L. Mello and S.D. Brown, “System for Discovering Implicit Relationships in Data and a Method of Using the Same,” US Patent, No. 6466929, Issued 10/15/02.
M.V. Rebec, J.E. Smous, S.D. Brown and H.-W. Tan, “Non-Invasive System for the Detection of Analytes in Body Fluids,” (U.S. Patent Application 60/355,358 filed 2/11/02).

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Last revision: 28 August 2007