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CAC-2002 Poster Presentations

Poster presentations are an integral and important part of CAC-2002. Papers based on posters are eligible for the proceedings volume exactly as oral presentations. A tentative list of poster presentations can be found below. For poster viewing times, please see the main program.

1

Data Mining of the Relationship between Volatile Organic Components and Transient High Ozone Formation, Feng Gan and Philip K. Hopke

2
Simultaneous Quantitation of HIV DNA Vaccine Constituents by Second-Derivative UV Absorbance with Multi-Component Analysis, Joyce A. Sweeney, Bettiann Waldner and Pei-Kuo Tsai
3
OptiSim: A Fast Alternative to Kennard and Stone Algorithm, M. Daszykowski, B. Walczak, D. L. Massart
4
Discovering Data Topology with Growing Neural Gas, M. Daszykowski, B. Walczak, D. L. Massart
5
Determination of Sulphate in Extracted Phosphoric Acid using Flow Injection Enthalpimetric Analysis, Q.Y.Zhang,M.Q.Wu
6
A Multivariate Approach to Static ToF-SIMS Image Analysis of Micropatterned Surfaces, Bronwyn Wickes and David G. Castner
7
Applied Influence Function Analysis for Partial Least Squares, Kjell Johnson and William Rayens
8
Genetic Algorithms for Pattern Recognition and Multivariate Calibration. I. A Solution to the Class Membership Problem, Barry K. Lavine,Charles. E. Davidson
9
Genetic Algorithms for Pattern Recogntion and Multivariate Calibration: II. Transverse Learning, Barry K. Lavine, Charles E. Davidson
10
Optimisation of Preparation of Plant Samples for Metabolic Profiling on GC-MS, J. Gullberg, A. Nordstrom, P. Jonsson, M. Sjostrom, M. Kowalczyk, G. Sandberg and T. Moritz
11
A Clustering Algorithm for Multispectral Satellite Images, T.N. Tran, R. Wehrem and L. M. C. Buydens
12
A Real-time Approach to Factor Resolution and Data Refinement using WEFA, K.S. Booksh and T. Bohinc
13
Elucidation of the Structure of a Protein Folding Intermediate (Molten Globule State) using Multivariate Curve Resolution Alternating Least Squares (MCR-ALS), Susana Navea, Anna de Juan and Roma Tauler
14
Monitoring Batch Processes using OPA and ALS, S.Gourvenec, D.L.Maasart
15
Assessment of DOSY Data Processing Methods, R.Huo, R.Wehrens, J.van Duynhoven, L.M.C Buydens
16
Quantification of Two-Ring Aromatics in Jet Fuel with GCxGC/Tri-PLS and Objective Retention Time Alignment, Kevin J. Johnson, Bryan J. Prazen, Donald C. Young and Robert E. Synovec
17
High-Speed Gas Chromatographic Separations with Diaphragm Valve-Based Injection and Chemometric Analysis as a Gas Chromatographic "Sensor", Kevin J. Johnson, Marianne A. Cavelti, Janiece L. Flick, Jay W. Grate and Robert E. Synovec
18
Parallel Column Liquid Chromatography with a Single Multi-Wavelength Absorbance Detector for Enhanced Selectivity using Chemometric Analysis, Gwen M. Gross, Bryan J. Prazen, and Robert E. Synovec
19
Study of the Influence of Selectivity and Sensitivity Parameters on Detection Limits in Multivariate Curve Resolution of Chromatographic Second-order Data, Mª José Rodríguez, Ricard Boqué and F. Xavier Rius
20
A Genetic Algorithm - Tabu Search Hybrid Approach for Synthesizing Multilayer Optical Coatings, J.A. Hageman, R. Wehrens, H.A. van Sprang and L.M.C. Buydens
21
Hard and Soft Modelling of Acid-base Chemical Equilibria of Biomolecules using 1H-NMR, Joaquim Jaumot, Montserrat Vives, Raimundo Gargallo and Roma Tauler
22
Multivariate Curve Resolution Alternating Least Squares Analysis of the Conformational Equilibria of the Oligonucleotide d(TGCTCGCT), Joaquim Jaumot, Núria Escaja, Raimundo Gargallo, Enrique Pedroso and Roma Tauler
23
Validation of Screening Test Kits for the Determination of Aflatoxins in Nuts, E. Trullols, I. Ruisánchez and F.X. Rius
24
Multivariate Statistical Process Control for Continuous Monitoring of an Early Warning Fire Detection System, Renee D. JiJi, Mark H. Hammond, and Susan L. Rose-Pehrsson
25
Probabilistic Neural Network for Early Fire Detection Using a Multi-Criteria Sensor Arrays, Susan L. Rose-Pehrsson, Mark H. Hammond, Daniel T. Gottuk, Jennifer T. Wong, and Mark T. Wright
26
Identification and Distribution of Microcontaminants Sources of Nonionic Surfactants, Their Degradation Products and Linear Alkybenzen Sulfonates in Coastal Waters and Sediments in Spain by Means of Chemometric Methods, Emma Peré-Trepat, Mira Petrovic, Dami Barceló and Roma Tauler
27
Models For Measurement Error Covariance In Multichannel Instrumentation, Marc N. Leger and Peter D. Wentzell
28
Multiway Calibration for Creatinine Determination by the JAFFE Method in Human Serum, M.V. Guterres, M.M.C. Ferreira and P.L.O. Volpe
29
Resolution of On-flow LC/NMR of Complex Mixtures by Multivariate Means, Hailin Shen, Richard G Brereton, Christian Y Airiau and Hassan Sukri
30
Improvement of Sliding-Window Gene-Shaving Clustering for Gene Expression Data, Young-Hyun Ko, Hyeseon Lee and Chi-Hyuck Jun
31
Handling Large Data-sets in the Food Industry, Vibeke T. Povlsen and Frans W.J. van den Berg
32
Toxicity Classification from Metabonomic Data using a Density Superposition Approach: ‘CLOUDS’, Tim Ebbels, Hector Keun, Mary Bollard, Henrik Antti, Olaf Beckonert, Elaine Holmes, John Lindon and Jeremy Nicholson
33
Using Temporal Imaging and Chemometrics to Study Gas-liquid Transfer, Stephen P. Gurden and Marcia M.C. Ferreira
34
Determination of Doxorubicin in Human Plasma by Excitation-emission Matrix Fluorescence and Multi-way Analysis, Marcello Trevisan and Ronei J. Poppi
35
Relating Physiological Measurements to Temporal Change of Sensory Attributes in Semi-solid Food Products, R.H. Jellema, R.A. de Wijk, L.J. van Gemert, G.B. Dijksterhuis, J.F. Prinz and H. Weenen
36
Process Monitoring and Control in GSK, Phil Borman, Richard Escott, Jason Murtagh, John O'Shea and Sarah Stimpson
37
The Use of On-Line Near Infra Red (NIR) and PLS Models for Monitoring Continuous Reactions, Duncan Thompson and Richard Escott
38
Building NMR Spectroscopic Metabonomic Databases: HCA and KNN Classification for the Exploration and Prediction of Drug Toxicity, Olaf Beckonert, Mary Bollard, Tim Ebbels, Hector Keun, Henrik Antti, Elaine Holmes, John Lindon and Jeremy Nicholson
39
Multivariate Data Analysis of Chemical Structure Sets Represented by Binary Substructure Descriptors, K. Varmuza, H. Scsibrany, M. Karlovits, W. Demuth, and F. Moller
40
Example of a Three-step Strategy PCA-PLS-LDA with Archaeometric Data: Identification of an Organic Material on a Neolithic Statuette, K. Varmuza, F. Sauter, W. Werther and P. Stadler
41
A Regression-based Prediction Combining Clustering and Variable Selection Methods, Il-Gyo Chong and Chi-Hyuck Jun
42
A Multivariate Screening Approach using Statistical Experimental Design and PLS for Metabonomic NMR and Clinical Chemical Toxicity Data, Henrik Antti , Tim Ebbels, Hector Keun, Mary Bollard, Olaf Beckonert, Elaine Holmes, John Lindon and Jeremy Nicholson
43
Improved Analysis of Multivariate Data by Variable Stability (VAST) Scaling: Application to NMR Spectroscopic Metabolic Profiling, Hector Keun, Henrik Antti, Tim Ebbels, Mary Bollard, Olaf Beckonert, Elaine Holmes, John Lindon and Jeremy Nicholson
44
Geometry-based Pattern Recognition of Dynamic Metabolic Profiles: Classifying Toxicity from NMR Spectra of Biofluids, Hector Keun, Tim Ebbels, Henrik Antti , Mary Bollard, Olaf Beckonert, Elaine Holmes, John Lindon and Jeremy Nicholson
45
Automatic Preprocessing of LC-MS Data, Fredrik O. Andersson and Sven P. Jacobsson
46
Multiway Data Analysis of Environmental Contamination Sources in Surface Natural Waters of Catalonia (Spain), Emma PerŽ-Trepat, M—nica Flo, Montserrat Mu–oz, Elisabeth Teixid—, Mere Figueras, Lourdes Olivella, Manel Vilanova, Josep Caixach, Antoni Ginebreda and Romˆ Tauler
47
Combined In-vivo Transcriptomics and Metabonomics in Characterization of Biomarkers for Mechanistic Studies of Lipid-lowering Drugs, Dorrit Baunsgaard, Klaus S. Frederiksen, Jan Fleckner, Erik Max Wulff, Karsten Wassermann, Per Sauerberg and Ulla G. Sidelmann
48
Application of Multivariate Curve Resolution for Analysis of FT-IR Microspectroscopic Images of In-situ Plant Tissue, Boiana Budevska
49
Development Applications of Guided Microwave Spectroscopy using Chemometrics, Victoria C. Loades and Anthony D. Walmsley
50
Non-invasive Diagnosis of Osteoarthritis using MVA on NMR Spectra, Renger H. Jellema, Robert-Jan A.N. Lamers, Elly J. Faber, Jeroen de Groot, Gerwin K. Spijksma, Nicole Verzijl and Joop H.J. van Nesselrooij
51
Multiresolution Analysis for Quantification of Optical Properties in Scattering Media using Photon Time-of-flight Measurements, C.E.W. Gributs and D.H. Burns
52
Fuzzifying Classification Trees for Improved Prediction, Anthony Myles and Steven D. Brown
53
Bayesian graphical models for uncertainty assessment for laboratory accreditation under ISO 17025, Bradley Venner and Larry Stratton
54
Automatic Declutter Approaches using GLS with Discrete or Continuous Independent Variables, Jeremy Shaver and Steven Wright
55
Resolution of Humic Materials and Chlorophylls using Light Emitting Diode Excitation Emission Matrix (LED-EEM) Fluorescence Spectroscopy and Parallel Factor Analysis (PARAFAC), Renee D. JiJi and Sean J. Hart
56
Retention Indices of PAHs Studied by Multiway and Multivariate Methods, R. Kiralj and M.M.C. Ferreira
57
Fusing Data from Diverse Sources to Characterize Batch Reactions, Paul J. Gemperline, Shane Moore, Enric Comas, R. Russell Rhinehart, Karen High and Samir Alam
58
Chemometric Study on Atmospheric Pollution Sources, Edilton de S. Barcellos, Marlon M. dos Reis and Marcia M. C. Ferreira
59
Classification with Boosted Multilayer Perceptrons, M. Pardo, G. Sberveglieri, G. Valentini and F. Masulli
60
A Response Surface Study to Attain Accuracy in Measuring Atmospheric Black Carbon by Thermal-Optical Analysis, Joseph M. Conny and Donna B. Klinedinst
61
Monotonicity on Identification with Neural Nets, Guillermo B. Sentoni and Lorenz T. Biegler
62
Background Suppression Strategies for the Detection of Volatile Organic Compounds by Airborne Passive Fourier Transform Infrared Spectrometry, Toshiyasu Tarumi and Gary W. Small
63
Algorithms For Rapid Detection of Volatile Organic Compounds by Passive Fourier Transform Infrared Measurements from an Aircraft Platform, Boyong Wan and Gary W. Small
64
Data Processing Strategies for the Determination of Glucose from Low Resolution Fourier Transform Near Infrared Spectra, Kirsten Kramer and Gary W. Small
65
Imaging Spectroscopy: A Challenge for Multivariate Curve Resolution Methods, L. Duponchel, W. Elmi-Rayaleh, C. Ruckebusch, J-P. Huvenne and P. Legrand
66
Uninformative Variable Selection using Two-Dimensional Correlation Analysis, He Xiao and David H. Burns
67
Methods for Luminescence Lifetime Determination, Christina M. McGraw, Gamal Khalil, and James B. Callis
68
Rare Earth Glass Reference Materials for Near Infrared Spectrometry, David L. Duewer and Steven J. Choquette
69
Comparison of Statistical Confidence-Limit Estimates for Sum-Squared Residuals, Jeremy M. Shaver, Barry M. Wise and Neal B. Gallagher
70
Chemometrics: Regulatory Challenges and Opportunities in Pharmaceutical Manufacture, J. A. Spencer, L. F. Buhse, M. M. Nasr and A. S. Hussain
71
On-line Determination of Polymer (HDPE) Properties by Low-density Nuclear Magnetic Resonance, Alan D. Eastman and Ping-Chia Liao
72
Resolution of HPLC Peaks for Chinese Medicines Using Wavelet Analysis and Evolving Factor Analysis, Lu Xu and Yu-Hua Qi
73
Automated Assays of Radionuclides in Chemical Waste by Passive Gamma-ray Spectroscopy and Chemometrics, M. Elena Velasquez, Peter Harrington, and Ken Bosworth
74
Missing Data Estimation Based on a Combined Wavelet-PCA Technique, Vitor V. Lopes and Jose C. Menezes
75
Unmixing Complex Chromatograms, Scott Ramos, Marlana Blackburn, and Brian Rohrback
76
Transfer of Calibration for Classification Problems, Marlana Blackburn, Scott Ramos, and Brian Rohrback
77
Automated Interpretation of Multivariate Instrument Data Using ActiveX, Brian Rohrback, Marlana Blackburn, and Scott Ramos
78
Discarding or Downweighting High-noise Variables in Factor Analytic Models, Philip K. Hopke and Pentti Paatero
79
Modeling the Adsorption of Carboxilic Acid Vapors on a Quartz Crystal Microbalance Coated with Polyethylenimine, M.E. Dominguez, R.L. Curiale, S.M.Steinberg, E.J. Poziomek and A. Quere
80
Identification of Pure-component Spectra from Mid-IR Spectral Data of Multi-component Mixture using Independent Component Analysis, Sangjoon Hahn, Haemin Cho and Gilwon Yoon
81
Novel Combination of Hard- and Soft-modeling for Equilibrium Systems and its Application to the Quantitative Analysis of pH Modulated Mixture Samples, Josef Diewok, Anna de Juan, Marcel Maeder, Roma Tauler and Bernhard Lendl
82
Theoretical and Chemometric Interpretation of Optical Low Coherence Reflectometry Experimental Studies of Polystyrene Nanospheres, Summer Lockerbie Randall, Anatol M. Brodsky and Lloyd W. Burgess
83
Mutual Peak Resolution and Matching in Series of HPLC/DAD Mixture Analyses, Andrey Bogomolov, Michael McBrien
84
Using MATLAB to Graphically Visualize a Batch Process With Multi-Way PCA, Jennifer Fouche, James Owen, Rajiv Singh
85
Analysis and Monitoring of Batch Processes Using Projection Methods: An Evaluation of Alternative Approaches, Yaqui Chen, Theodora Kourti, John MacGregor