Publications

  • E. Barbieri da Silva Cruz, M.R. Baqueta, R.M. Neto, M.S.V.P. Oviedo, A. da Silva Castilho de Melo, P.H. Março, P. cia Valderrama, S. Driscoll, P.D. Wentzell. Kurtosis-based projection pursuit analysis to extract information from sensory attributes of cachaça. Chemom. Intell. Lab. Syst., (2020). (doi.org/10.1016/j.chemolab.2020.104075).

  • S. Driscoll, Y. MacMillan, P.D. Wentzell. Sparse Projection Pursuit Analysis: An Alternative for Exploring Multivariate Chemical Data. Anal. Chem., (2019). (doi.org/10.1021/acs.analchem.9b03166).

  • C. Martinez-Farina, S. Driscoll, C. Wicks, R.G. Chapman, P.D. Wentzell, F. Berrue. Chemical barcoding: an NMR based approach to ensuring the quality and safety of natural ingredients. J. Agric. Food Chem., (2019). (doi.org/10.1021/acs.jafc.9b01066).

  • S. Driscoll, M. Dowd, P.D. Wentzell, "Simulation of 1/fα Noise for Analytical Measurements", J. Chemometr., (2019). (doi: 10.1002/cem.3137).

  • S. Driscoll, P.D. Wentzell, "NoiseGen - Analytical Measurement Noise Simulation Software", Chemom. Intell. Lab. Syst., (2019). (doi: 10.1016/j.chemolab.2019.04.011).

  • P.D. Wentzell, C.C. Wicks, J.W.B. Braga, L.F. Soares, T.C.M. Pastore, V.T.R. Coradin, F. Davrieux, "Implications of Measurement Error Structure on the Visualization of Multivariate Chemical Data: Hazards and Alternatives.", Can. J. Chem, (2018). (doi: 10.1139/cjc-2017-0730).

  • P.D. Wentzell, C.S. Cleary, M. Kompany-Zareh, "Improved Modeling of Multivariate Measurement Errors based on the Wishart Distribution", Anal. Chim. Acta, 959, 1-14 (2017). (Feature Article) (doi: 10.1016/j.aca.2016.12.009).

  • J.F.Q. Pereira, C.S.Silva, A. Braz, M.F. Pimentel*, R.S. Honorato, C. Pasquini, Peter D. Wentzell, "Projection Pursuit and PCA Associated with Near and Middle Infrared Hyperspectral Images to Investigate Forensic Cases of Fraudulent Documents", Microchem. J., 130, 412-419 (2017) . (doi: 10.1016/j.microc.2016.10.024).

  • F. Allegrini, P.D. Wentzell* and A. Olivieri*, "Generalized Error-dependent Prediction Uncertainty in Multivariate Calibration", Anal. Chim Acta, 903, 51-60 (2016). (doi: 10.1016/j.aca.2015.11.028).

  • P.D. Wentzell*, S. Hou, C.S. Silva, C.C. Wicks and M.F. Pimentel, "Procrustes Rotation as a Diagnostic Tool for Projection Pursuit Analysis", Anal. Chim. Acta, 877, 51-63 (2015). (doi: 10.1016/j.aca.2015.03.006).

  • S. Hou*, P.D. Wentzell and C.B.Riley, "Simple Methods for the Optimization of Complex-Valued Kurtosis as a Projection Index", J. Chemometr., 29, 224-236 (2015). (doi: 10.1002/cem.2700).

  • P.D. Wentzell* and A.C. Tarasuk, "Characterization of Heteroscedastic Measurement Noise in the Absence of Replicates", Anal. Chim. Acta, 847, 16-28 (2014). (doi: 10.1016/j.aca.2014.08.007).

  • S. Hou and P.D. Wentzell*, "Regularized Projection Pursuit for Data with a Small Sample-to-Variable Ratio", Metabolomics, 10, 589-606 (2014). (doi: 10.1007/s11306-013-0612-z).

  • P.D. Wentzell*, "Measurement Errors in Multivariate Chemical Data", J. Braz. Chem. Soc., 25, 183-196 (2014). (Invited Article, Cover Article). (doi: 10.5935/0103-5053.20130293).

  • S. Hou and P.D. Wentzell*, "Re-centered Kurtosis as a Projection Pursuit Index for Multivariate Data Analysis", J. Chemometr., 28, 370-384 (2014). (Special Issue in Honor of Bruce Kowalski). (doi: 10.1002/cem.2568).

  • J.M. Boutilier, H. Warden, A.A. Doucette and P.D. Wentzell*, "Chromatographic Behaviour of Peptides Following Dimethylation with H2/D2-Formaldehyde: Implications for Comparative Proteomics", J. Chromatography B, 908, 59-66 (2012). (doi: 10.1016/j.jchromb.2012.09.035).

  • H.-P. Loock* and P.D. Wentzell, "Detection Limits of Chemical Sensors: Applications and Misapplications", Sens. Actuators B: Chem., 173, 157-163 (2012). (doi: 10.1016/j.snb.2012.06.071).

  • P.D. Wentzell* and S. Hou, "Exploratory Data Analysis with Noisy Measurements", J. Chemometr., 26, 264-281 (2012). (doi: 10.1002/cem.2428).

  • P.M. Santos, P.D. Wentzell, and E.R. Pereira-Filho*, "Scanner Digital Images Combined with Color Parameters: A Case Study to Detect Adulterations in Liquid Cow's Milk", Food Anal. Methods, 5, 89-95 (2012). (doi:10.1007/s12161-011-9216-2).

  • S. Hou and P.D. Wentzell*, "Fast and Simple Methods for the Optimization of Kurtosis used as a Projection Pursuit Index", Anal. Chim. Acta, 704, 1-15 (2011). (doi:10.1016/j.aca.2011.08.006).

  • I. Stanimirova, K. Michalik, Z. Drzazga, H. Trzeciak, P.D. Wentzell, and B.Walczak*, "Interpretation of Analysis of Variance Models using Principal Component Analysis to Assess the Effect of a Maternal Anticancer Treatment on the Mineralization of Rat Bones", Anal. Chim. Acta, 689, 1-7 (2011). (doi:10.1016/j.aca.2011.01.008).

  • T.K. Karakach, R.M. Flight, S.E. Douglas and P.D. Wentzell*, "An Introduction to DNA Microarrays for Gene Expression Analysis", Chemom. Intell. Lab. Syst., 104, 28-52 (2010). (doi:10.1016/j.chemolab.2010.04.003).

  • R.M. Flight and P.D. Wentzell*, "Preliminary Exploration of Time-Course DNA Microarray Data with Correlation Maps", OMICS, 14, 99-107 (2010). (doi: 10.1089/omi.2009.0096).

  • R. Tauler, M. Viana, X. Querol, A. Alastuey, R.M. Flight, P.D. Wentzell and P.K. Hopke, "Comparison of the Results Obtained by Four Receptor Modeling Methods in Aerosol Source Apportionment Studies ", Atmosph. Environ., 43, 3989-3997 (2009).

  • R.M. Flight and P.D. Wentzell," Potential Bias in GO::TERMFINDER ", Brief. Bioinform., 34, 289-294 (2009).

  • T.K. Karakach, P.D. Wentzell and J.A. Walter," Characterization of the Measurement Error Structure in 1D 1 H NMR Data for Metabolomics Studies ", Anal. Chim. Acta, 636, 163-174 (2009).

  • P.D. Wentzell," Other Topics in Soft-Modeling: Maximum Likelihood Based Soft-Modeling Methods ", in Comprehensive Chemometrics, S.D. Brown, R. Tauler and B. Walczak, Eds.; Elsevier, Amsterdam, 2009; vol 2, pp. 507-558.

  • H. Hochreiner, M. Cada and P.D. Wentzell," Modeling of the Response of a Long-Period Fiber Grating to Ambient Refractive Index Change in Chemical Sensing Applications ", J. Lightwave Technol, 26, 1986-1992 (2008).

  • H. Hochreiner, M. Cada and P.D. Wentzell," Tuning the Response of Long-Period Fiber Gratings for Chemical Sensing Applications ", in Next Generation Spectroscopic Technologies, C.D. Brown, M.A. Druy and J.P. Coates, Eds., Proc. SPIE, 6765, 676504 (2007).

  • T.K. Karakach, R.M. Flight and P.D. Wentzell," Bootstrap Method for the Estimation of Measurement Uncertainty in Spotted Dual-Color DNA Microarrays ", Anal. Bioanal. Chem, 389, 2125-2141 (2007).

  • T.K. Karakach and P.D. Wentzell," Methods for Estimating and Mitigating Errors in Spotted, Dual-color DNAMicroarrays ", OMICS, , 186-199 (2007).

  • P.D. Wentzell, T.K. Karakach, S. Roy, M.J. Martinez, C.P. Allen and M. Werner-Washburne, "Multivariate Curve Resolution of Time Course Microarray Data", BMC Bioinformatics 7, 343 (2006).

  • L. Vega-Montoto and P.D. Wentzell, "Approaching the Direct Exponential Curve Resolution Algorithm from a Maximum Likelihood Pespective", Anal. Chim. Acta, 556, 383-399 (2006).

  • A.D. Aragon, G.A. Quinones, C. Allen, J. Thomas, G.S. Davidson, P.D. Wentzell, B. Millier, J.E. Jaetao, A.L. Rodriguez and M. Werner-Washburne, "An Automated, Pressure-Driven Sampling Device for Harvesting from Liquid Cultures for Genomic and Biochemical Analysis", J. Microbiol. Meth,65, 357-360 (2006).

  • L. Vega-Montoto and P.D. Wentzell, "Mathematical Improvements to Maximum Likelihood Parallel Factor Analysis: Experimental Studies", J. Chemom, 19, 236-252 (2005).

  • L. Vega-Montoto, H. Gu and P.D. Wentzell, "Mathematical Improvements to Maximum Likelihood Parallel Factor Analysis: Theory and Simulations", J. Chemom, 19, 216-235 (2005).

  • P.D. Wentzell and T.K. Karakach, "DNA Microarrays: Is There a Role for Analytical Chemistry?", Analyst, 13, 1331-1336 (2005).

  • M. Schuermans, I. Markovsky, P.D. Wentzell and S. Van Huffel, "On the Equivalence between Total Least Squares and Maximum Likelihood PCA", Anal. Chim. Acta, 544, 254-267 (2005).

  • M.N. Leger, L. Vega-Montoto and P.D. Wentzell, "Methods for Systematic Investigation of Measurement Error Covariance Matrices", Chemom. Intell. Lab. Syst, 77, 181-205 (2005).

  • M.J. Martinez, S. Roy, A.B. Archuletta, P.D. Wentzell, S.S. Anna-Arriola, A.L. Rodriguez, A.D. Aragon, G. Quinones, C. Allen and M. Werner-Washburne, "Genomic Analysis of Stationary Phase and Exit in Saccharomyces Cerevisiae: Gene Expression and Identification of Novel Essential Genes", Mol. Biol. Cell, 15, 5295-5305 (2004).

  • M.N. Leger and P.D. Wentzell, "Maximum Likelihood Principal Components Regression on Wavelet-Compressed Data", Appl. Spectrosc, 58, 855-862 (2004).

  • L. Vega Montoto and P.D. Wentzell, "Maximum Likelihood Parallel Factor Analysis (MLPARAFAC)", J. Chemomet, 17, 237-253 (2003).

  • P.D. Wentzell and L. Vega-Montoto, "Comparison of Principal Components Regression and Partial Least Squares Regression Through Generic Simulations of Complex Mixtures", Chemom. Intell. Lab. Syst, 65, 257-279 (2003).

  • S.K. Schreyer, M. Bidinosti and P.D. Wentzell, "Application of Maximum Likelihood Principal Components Regression to Fluorescence Emission Spectra", Appl. Spectrosc, 56, 789-796 (2002).

  • M.N. Leger and P.D. Wentzell, "Dynamic Monte Carlo Self-Modeling Curve Resolution Method for Multicomponent Mixtures", Chemom. Intell, Lab. Syst, 62, 171-188 (2002).

  • P.D. Wentzell, S.S. Nair and R.D. Guy, "Three-Way Analysis of Fluorescence Spectra of Polycyclic Aromatic Hydrocarbons with Quenching by Nitromethane", Anal. Chem, 73, 1408-1415 (2001).

  • C.D. Brown, L. Vega-Montoto and P.D. Wentzell, "Derivative Preprocessing and Optimal Corrections for Baseline Drift in Multivariate Calibration", Appl. Spectrosc, 54, 1055-1068 (2000).

  • C.D. Brown and P.D. Wentzell, "A Modification to Window Target-Testing Factor Analysis Using a Gaussian Window", Chemom. Intell. Lab. Syst, 5, 3-7 (2000).

  • P.D. Wentzell and C.D. Brown, "Signal Processing in Analytical Chemistry", in Encyclopedia of Analytical Chemistry, R.A. Meyers, Ed. Wiley, Chichester, UK, 2000, , pp. 9764-9800.

  • P.D. Wentzell, D.T. Andrews, J.M. Walsh, J.M. Cooley and P. Spencer, "Estimation of Hydrocarbon Types in Light Gas Oils and Diesel Fuels by Ultraviolet Absorption Spectroscopy and Multivariate Calibration", Can. J. Chem, 77, 391-400 (1999).

  • M.T. Lohnes, R.D. Guy and P.D. Wentzell, "Window Target-Testing Factor Analysis: Theory and Application to the Chromatographic Analysis of Complex Mixtures with Multiwavelength Fluorescence Detection", Anal. Chim. Acta 389, 95-113 (1999).

  • C.D. Brown and P.D. Wentzell, "Hazards of Digital Smoothing Filters as a Preprocessing Tool in Multivariate Calibration", J. Chemomet, 13, 133-152 (1999).

  • P.D. Wentzell and M.T. Lohnes, "Maximum Likelihood Principal Component Analysis with Correlated Measurement Errors: Theoretical and Practical Considerations", Chemom. Intell. Lab. Syst, 45, 65-85 (1999).

  • P.D. Wentzell, J.-H. Wang, L.F. Loucks and K.M. Miller, "Direct Optimization of Self-Modeling Curve Resolution: Application to the Kinetics of the Permanagante-Oxalic Acid Reaction", Can. J. Chem, 76, 1144-1155 (1998).

  • S.A. Mehlman, P.D. Wentzell and V.L. McGuffin, "Prediction of Simple Physical Properties of Mixed Solvent Systems by Artificial Neural Networks", Anal. Chim. Acta, 37, 117-130 (1998).

  • R.D. Guy, L. Ramaley and P.D. Wentzell, "An Experiment in the Sampling of Solids for Chemical Analysis", J. Chem. Educ, 75, 1028-1033 (1998).

  • D.T. Andrews and P.D. Wentzell, "Applications of Maximum Likelihood Principal Component Analysis: Incomplete Data Sets and Calibration Transfer", Anal. Chim. Acta, 35, 341-352 (1997).

  • P.D. Wentzell, D.T. Andrews and B.R. Kowalski, "Maximum Likelihood Multivariate Calibration", Anal. Chem, 69, 2299-2311 (1997).

  • P.D. Wentzell, D.T. Andrews, D.C. Hamilton, K. Faber and B.R. Kowalski, "Maximum Likelihood Principal Component Analysis", J. Chemomet, , 339-366 (1997).

  • D.T. Andrews, L. Chen, P.D. Wentzell and D.C. Hamilton, "Comments on the Relationship Between Principal Component Analysis and Weighted Regression for Bivariate Data Sets", Chemom. Intell. Lab. Syst, 34, 231-244 (1996).

  • K.B. Thurbide, P.D. Wentzell and W.A. Aue, "Acoustic Flame Detector for Gas Chromatography", Anal. Chem, 68, 2758-2765 (1996).

  • P.D. Wentzell, S.J. Vanslyke and S.G. Hughes, "Parallel Digital Filters for Ordered Spectral Data Sets", in Computer-Enhanced Analytical Spectroscopy, S.D. Brown, Ed., Wiley, 1996, pp. 139-173.

  • M.J. Little and P.D. Wentzell, "Evaluation of Acoustic Emission as a Means of Carbonate Detection", Anal. Chim. Acta, 309, 283-292 (1995).

  • S.G. Hughes and P.D. Wentzell, "Evolving Projection Analysis of Multicomponent Mixtures", Talanta, 42, 1361-1371 (1995).

  • P.D. Wentzell, S.G. Hughes and S.J. Vanslyke, "Parallel Kalman Filters for Peak Purity Analysis: Extensions to Non-Ideal Detector Response", Anal. Chim. Acta, 307, 459-470 (1995).

  • P.D. Wentzell, N.G. Sundin and C. Hogeboom, "Response Surfaces for the Determination of Arsenic(III) by Hydride Generation Atomic Absorption Spectrometry and Flow Injection", Analyst, 119, 1403-1411 (1994).

  • S.G. Hughes, E.L. Taylor, P.D. Wentzell, R.F. McCurdy and R.K. Boss, "Models for Conductance Measurements in the Quality Assurance of Water Analysis", Anal. Chem, 66, 830-835 (1994).

  • S.J. Vanslyke and P.D. Wentzell, "Limitations of Evolving Principal Components Innovation Analysis for Peak Purity Detection in Chromatography", Chemom. Intell. Lab. Syst, 2, 183-195 (1993).

  • P.D. Wentzell, M.R. Bowdridge, E.L. Taylor and C. MacDonald, "Random Walk Simulation of Flow Injection Analysis: Evaluation of Dispersion Profiles", Anal. Chim. Acta, 278, 293-306 (1993).

  • R.L. White, P.D. Wentzell, M.A. Beasy, D.S. Clark and D.W. Grund, "Taxonomy of Amanita Mushrooms by Pattern Recognition of Amino Acid Chromatographic Data", Anal. Chim. Acta, 277, 333-346 (1993).

  • M. Lopez-Nieves, P.D. Wentzell and S.R. Crouch, "Continuous Flow Method for the Determination of Aromatic Aldehydes", Anal. Chim. Acta, 258, 253-258 (1992).

  • I.H. Brock, O. Lee, K.A. Soulsbury, P.D. Wentzell, D.B. Sibbald and A.P. Wade, "Toolbox for Chemical Acoustic Emission Data Acquisition and Analysis", Chemom. Intell. Lab. Syst, 12, 271-290 (1992).

  • P.D. Wentzell and S.J. Vanslyke, "Parallel Kalman Filter Networks for Kinetic Methods of Analysis", Anal. Chim. Acta, 257, 173-181 (1992).

  • S.J. Vanslyke and P.D. Wentzell, "Real-Time Principal Components Analysis Using Parallel Kalman Filter Networks for Peak Purity Analysis", Anal. Chem, 63, 2512-2519 (1991).

  • T.G. Crowther, A.P. Wade, P.D. Wentzell and R. Gopal, "Characterization of Acoustic Emission from an Electrolysis Cell", Anal. Chim. Acta, 254, 223-234 (1991).

  • P.D. Wentzell, O. Lee and A.P. Wade, "Comparison of Pattern Recognition Descriptors for Chemical Acoustic Emission Analysis", J. Chemomet, 5, 389-403 (1991).

  • P.D. Wentzell and N.G. Sundin, "Versatile Pump Controller for Continuous Flow Methods", Anal. Instrum, 19, 167-179 (1991).

  • A.P. Wade, D.B. Sibbald, M.N. Bailey, R.M. Belchamber, S. Bittman, J.A. MacLean and P.D. Wentzell, "An Analytical Perspective on Acoustic Emission", Anal. Chem, 63, 497A-507A (1991).

  • P.D. Wentzell, S.J. Vanslyke and K.P. Bateman, "Evaluation of Acoustic Emission as a Means of Quantitative Chemical Analysis", Anal. Chim. Acta, 246, 43-53 (1991).

  • A.P. Wade, P.M. Shiundu and P.D. Wentzell, "Automated Exploration and Exploitation of Flow-Injection Response Surfaces", Anal. Chim. Acta, 237, 361379 (1990).

  • O. Lee, P.D. Wentzell, D.A. Boyd and A.P. Wade, "Programming Control and Data Acquisition Routines for the IEEE-488 Instrumentation Interface", Trends in Anal. Chem, 9, 217-222 (1990).

  • P.D. Wentzell, "Solution Robotics: The Chemist's Workbench", Chemom. Intell. Lab. Syst, 8, 283288 (1990).

  • P.M. Shiundu, A.P. Wade and P.D. Wentzell, "Spectrophotometric Determination of Palladium with Sulfochlorophenolazorhodanine by Flow Injection", Talanta, 37, 329-336 (1990).

  • M. Lopez-Nieves, P.D. Wentzell and S.R. Crouch, "Kinetics of the Reaction between Aromatic Aldehydes and o-Dianisidine", Anal. Chem, 62, 304-308 (1990).

  • P.D. Wentzell, S.J. Vanslyke and A.P. Wade, "Programming Direct Memory Access Data Acquisition", Trends in Anal. Chem, 9, 3-8 (1990).

  • P.D. Wentzell, M.J. Hatton, P.M. Shiundu, R.M. Ree, A.P. Wade, D. Betteridge and T.J. Sly, "Computer-Controlled Apparatus for Automated Development of Continuous Flow Methods", J. Automat. Chem, , 227-234 (1989).

  • P.D. Wentzell and A.P. Wade, "Chemical Acoustic Emission Analysis in the Frequency Domain", Anal. Chem, 6, 2638-2642 (1989).

  • P.D. Wentzell, M.I. Karayannis and S.R. Crouch, "Simultaneous Kinetic Determinations with the Kalman Filter", Anal. Chim. Acta, 224, 263-274 (1989).

  • D.B. Sibbald, P.D. Wentzell and A.P. Wade, "Display Methods for Dendrograms", Trends in Anal. Chem, 8, 289-291 (1989).

  • P.D. Wentzell, A.P. Wade and S.R. Crouch, "Modeling Chemical Response Surfaces with the Kalman Filter", Anal. Chem, 6, 905-911 (1988).

  • P.D. Wentzell, T.P. Doherty and S.R Crouch, "Frequency Response of Initial Point Least Squares Polynomial Filters", Anal. Chem, 59, 367371 (1987).

  • P.D. Wentzell and S.R. Crouch, "Comparison of Reaction-Rate Methods of Analysis for Systems Following First-Order Kinetics", Anal. Chem, 58, 2855-2858 (1986).

  • P.D. Wentzell and S.R. Crouch, "Reaction-Rate Method of Analysis Insensitive to Changes in Rate Constant", Anal. Chem, 58, 2851-2855 (1986).

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