Prof. Dr. M. M. C. Ferreira - EuroQSAR2002 contribution

61.
M. M. C. Ferreira, S. P. Gurden, V. F. Monteiro, F. A. L. Ribeiro, E. Longo, "Quantitative Analysis and Classification of AFM Images of Human Hair". Lisbon, Portugal, 20-23/09/2004: Ninth International Conference on Chemometrics in Analytical Chemistry (CAC IX, CAC-2002). Program and Abstracts Book, (2004). Oral 186.

62.
M. V. Guterres, P. O. L. Volpe, M. M. C. Ferreira, "Analysis of Pigments Produced by Chromobacterium Violaceum in Aerobic Fermentor With PARAFAC Model and 2D Fluorescence". Lisbon, Portugal, 20-23/09/2004: Ninth International Conference on Chemometrics in Analytical Chemistry (CAC IX, CAC-2002). Program and Abstracts Book, (2004). Poster 183.

63.
M. V. Guterres, C. C. Felício, M. M. C. Ferreira, J. C. Menezes, "Chemometric Methods For Monitoring Batch Chemical Reactions With Spectroscopy". Lisbon, Portugal, 20-23/09/2004: Ninth International Conference on Chemometrics in Analytical Chemistry (CAC IX, CAC-2002). Program and Abstracts Book, (2004). Poster 184.

64.
C. M. Henrique, R. F. Teófilo, F. A. L. Ribeiro, M. P. Cereda, M. M. C. Ferreira, "Prediction of Permeability of Modified Cassava Starch Films by FTIR Spectroscopy and PLS". Lisbon, Portugal, 20-23/09/2004: Ninth International Conference on Chemometrics in Analytical Chemistry (CAC IX, CAC-2002). Program and Abstracts Book, (2004). Poster 185.

Here below ais a simplified version of the conference home page which can be found at: http://dequim.ist.utl.pt/cac2004/

Invitation

The organizers of CAC-2004 invite you to join us in Lisbon, Portugal for the Ninth Chemometrics in Analytical Chemistry Conference.

Following the tradition of the preceding CAC conferences, emphasis will be on new developments and applications of chemometrics in Biosciences, Chemistry, Chemical & Process Engineering, Food, Environmental and Pharmaceutical areas.

We hope to provide you with an interesting scientific program and to organize a conference that will stimulate the exchange and collaboration between chemometricians and practioneers (e.g., chemists, bio-scientists, engineers). Your active participation and contributions are highly appreciated. We also hope that you will enjoy the many attractions of Lisbon.

Chemometrics
The discipline of chemometrics was born in the eighties and can be defined as “the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods and design or selection of optimal measurement procedures or experiments to provide maximum information content of collected data.”. Since then chemometrics truly became an enabling science for many scientific areas other than analytical and process analytical chemistry, most notably biological, pharmaceutical, chemical and process engineering areas, imaging and biomedical areas, food and environmental areas. Indeed it really is as pervasive today as its initial definition suggested.

Since 1978
CAC meetings were initiated by Prof G.Kateman, Dr. H.C. Smit and Prof. D.L. Massart at a time that chemometrics as a discipline was rapidly developing on both sides of the Atlantic. The first conference being organized in 1978 in Amsterdam by Dr. Smit and Prof. G. Kateman. CAC meetings soon became the major international event in this area not only in terms of attendance but also in terms of scope for being able to accommodate new areas.

A Special Aura
CAC meetings are held every two years. CAC meetings are special and have a particular aura not only due to the usual attendance of most of the founding fathers of chemometrics, but because of two other factors. First, a balanced turn up of practioneers and scientists, industry and academic affiliates is achieved in all meetings as a direct result of the pervasive nature of chemometrics. Then, the conference lay out with a well-achieved balance between topical plenary lectures, oral lectures, time for questions, and plenty of time for discussions at the posters sessions, makes CAC meetings an ideal place for both young and senior attendees to meet and share their experiences and knowledge in chemometrics.

In 2004 the conference motto is “New Challenges for a Maturing Science”. The perceived areas in which Chemometrics is a requirement and is likely to consolidate or make a big impact are:

1. Chemometrics in systems biology and “omic”-biosciences
2. In-silico chemometrics, miniaturized and high-throughput applications
3. Image analysis and biomedical in-vivo, non-invasive monitoring systems
4. Chemometrics in Safety and Societal Issues (food, environmental, bio-risk)
5. Process spectroscopy and in-process quality control (PAT)
6. Faster process development and product design
7. Process chemometrics, supervision and diagnosis
8. New or improved methods (mathematical or statistical) in sampling,
data-analysis, monitoring, modelling, calibration, regulatory acceptance etc.

Thematic sessions

CAC-2004’s motto is “New Challenges for a Maturing Science”. The perceived areas, in which chemometrics already is an enabling science or is likely to mature and help realizing significant breakthroughs, are the 8 thematic sessions of CAC -2004:

1. Chemometrics in systems biology and “omic”-biosciences

2. In-silico chemometrics, miniaturized and high-throughput applications

3. Image analysis and biomedical in-vivo, non-invasive monitoring systems

4. Chemometrics in Safety and Societal Issues (food, environmental, bio-risk)

5. Process spectroscopy and in-process quality control (PAT)

6. Faster process development and product design

7. Process chemometrics, supervision and diagnosis

8. New or improved methods (mathematical or statistical) in sampling,
data-analysis, monitoring, modelling, calibration, regulatory acceptance etc.

Scientific Program DOWNLOAD PDF HERE!

The CAC-2004 Scientific Program consists of invited lectures and contributed oral and poster presentations. There are 14 plenary oral presentations confirmed and 35 regular 25 min oral presentations scheduled. We are expecting around 200 posters presentations.

Please click on the text for more information on a specific item.

Saturday, Sept 18

9:00 AM - 5:00 PM
Pre-conference Courses #1 and #5

Sunday, Sept 19

                                        9:00 AM - 5:00 PM
                                        Pre-conference Courses #2 and #6
                                        5:30 PM - 10:30 PM
                                        Welcome Reception by the Tagus River

Monday, Sept 20

8:25 - 8:50 AM
Opening Ceremony

Prof João Goulão Crespo
Portuguese Science Foundation (FCT), Vice-President

                                                     Prof Júlio Maggiolly Novais
                                                     Center for Biological & Chemical Engineering, President

                                                     Prof Joaquim Sampaio Cabral
                                                     IST Chemical Engineering Department, Dean

Prof Carlos Matos Ferreira
Instituto Superior Técnico (IST), Dean

                                                     Prof José Cardoso Menezes
                                                     CAC-2004 Executive Chairman (IST)

                                                     Prof Joaquim Esteves da Silva
                                                     CAC-2004 Co-Chairman (UP)
                                       Session 1 - Chemometrics and the New "Omic" Sciences
                                       8:50 - 9:30 AM
                                                  Chemometrics and the new ”-omics”: Semi-soft modelling and
                                                  interpretation, Harald Martens
                                       9:30 -9:55 AM
                                                  Chemometrics, Microarrays and the Secret Life of Yeast, Peter D.
                                                  Wentzell
                                       9:55 - 10:20 AM
                                                  Chemometric Considerations in Proteomic Analyses of Bacteria by
                                                  Mass Spectrometry, Peter B. Harrington

10:20 - 11:00 AM
Coffee-break

Poster Sessions 1,4 & 6

                                       Session 2 - Challenges for Chemometrics in Systems Biology
                                       11:00 - 11:40 AM
                                                  Chemometric Challenges in Systems Biology, Age K. Smilde
                                       11:40 - 12:05 AM
                                                  Explanatory analysis and optimisation of metabolomics and
                                                  proteomics data via genetic search, Royston Goodacre
                                       12:05 - 12:30 AM
                                                  Quantification strategies in MCR-ALS. Focus on complex biological
                                                  and clinical samples, Javier Saurina

12:30 AM -1:30 PM
Lunch

                                       1:30 - 1:55 PM
                                                  FDA's Process Analytical Technology (PAT) Initiative, Chris Watts,
                                                  Video conference from FDA in Washington DC
                                       Session 3 - Novel Chemometric Approaches to Biological Problems
                                       1:55 - 2:35 PM
                                                  Novel Approaches to Classification for Use with High-Dimensional
                                                  Data from Informatics and Metabolonomics, Steven D. Brown
                                       2:35 - 3:00 PM
                                                  Visualization of complex relationships between ligands and their
                                                  biological targets by combining linear and non-linear mapping
                                                  techniques, Modest Korff
                                       3:00 - 3:25 PM
                                                  Automated matching of the two dimensional gel electrophoresis
                                                  images, Beata Walczak

3:25 - 4:05 PM
Coffee-break

Poster Sessions 1,4 & 6

                                       Session 4 - Chemometrics in the Analysis of Quality: PAT & Sensometrics
                                       4:05 - 4:30 PM
                                                  Applications of Chemical Imaging and Multivariate Image Analysis in
                                                  the Pharmaceutical Industry, Vicki Loades
                                       4:30 - 4:55 PM
                                                  Can you hear it coming? – Early warning and tracking process
                                                  changes in a fluidised bed using acoustics, Anthony Walmsley
                                       4:55 - 5:35 PM
                                                  Chemometrics and Sensometrics in Analysis of Quality, Magni
                                                  Martens
                                       5:35 - 6:30 PM
                                                  Special Session on The History, Foundations and The Founding
                                                  Fathers of Chemometrics, Bernard Vandeginste (Moderator)

Tuesday, Sept 21

                                       Session 5 - Pharmaceutical Challenges for Chemometrics: PAT & Quality
                                       by Design
                                        8:25 - 9:05 AM
                                                  The four levels of PAT (process analytical technology) and
                                                  associated risks and benefits in pharmaceutical production, Svante
                                                  Wold
                                        9:05 - 9:30 AM
                                                  Using On-line Process Chemometrics Diagnostics to Improve the
                                                  Product Quality, Marc Champagne
                                        9:30 - 9:55 AM
                                                  The use of Target Factor Analysis(TFA) for Studying Chemical
                                                  Processes, Chengjian Xu
                                        9:55 - 10:20 AM
                                                  Multivariate Batch Monitoring and Fault Detection in
                                                  Pharmaceutical Production, Nouna Kettaneh

10:20 - 11:00 AM
Coffee-break

Poster Sessions 1,4 & 6

                                       Session 6 - Chemometrics and Process Systems Engineering: Process
                                       Analysis & Monitoring
                                        11:00 - 11:40 AM
                                                  Abnormal Situation Detection utilizing Process Analytical
                                                  Technology and Process Data - The state of the art in industry,
                                                  Theodora Kourti
                                        11:40 - 12:05 AM
                                                  Monitoring Beating of Kraft Pulp Using Acoustic Measurements with
                                                  a Standard PLS Model and a PCA-based Hierarchical Model, Anders
                                                  Björk
                                        12:05 - 12:30 AM
                                                  Improved Process Understanding and Process Monitoring Via
                                                  Chemometrics, Michael J. Piovoso

12:30 AM - 1:30 PM
Lunch

2:00 PM – 6:30 PM
Conference Tour

7:00 PM – 11:30 PM
Conference Banquet

Wednesday, Sept 22

                                       Session 7 - Chemometrics and Process Systems Engineering: Product
                                       Design & Optimization
                                        8:25 - 9:05 AM
                                                  PRODUCT DESIGN AND OPTIMIZATION: An Emerging field with
                                                  Challenges and Opportunities for Novel Data Analysis and
                                                  Experimental Design Techniques, Babatunde A. Ogunnaike
                                        9:05 - 9:30 AM
                                                  Adaptive Chemistry: Product Development Applying Principles of
                                                  Natural Evolution, Peter Zinn
                                        9:30 - 9:55 AM
                                                  Virtual Assays, James M. Brown
                                        9:55 - 10:20 AM
                                                  Sensor Data Fusion – The Sum of Two Halves is Greater Than the
                                                  Whole, Elaine Martin

10:20 - 11:00 AM
Coffee-break

Poster Sessions 2,3 & 5

                                       Session 8 - The Role of Chemometrics in Environmental Data Analysis
                                        11:00 - 11:40 AM
                                                  Resolution and Distribution of Main Contamination Sources in the
                                                  Environment by Means of Bilinear and Trilinear Models and
                                                  Methods, Romà Tauler
                                        11:40 - 12:05 AM
                                                  Comparison of multivariate discrimination methods for GMO
                                                  Detection based on near-infrared spectroscopic measurements,
                                                  Sylvie Roussel
                                        12:05 - 12:30 AM
                                                  Uncertainty Characterization of Monitoring Statistics in On-Line
                                                  MSPC with Missing Data, Alberto Ferrer

12:30 AM - 1:30 PM
Lunch

                                       Session 9 - Biomedical Challenges for Chemometrics (I)
                                        1:30 - 2:10 PM
                                                  Chemical and Diagnostic Information from Magnetic Resonance
                                                  Spectra and Images, Lutgarde Buydens
                                        2:10 - 2:35 PM
                                                  On the equivalence between Total Least Squares and Maximum
                                                  likelihood PCA with Applications in in-vivo Magnetic Resonance
                                                  Spectroscopy Data Quantification, Sabine Van Huffel
                                        2:35 - 3:00 PM
                                                  Quantitative Analysis and Classification of AFM Images of Human
                                                  Hair, Márcia M. C. Ferreira

3:00 - 3:40 PM
Coffee-break

Poster Sessions 2,3 & 5

                                       Session 10 - Biomedical Challenges for Chemometrics (II)
                                        3:40 - 4:05 PM
                                                  Microarray data analysis and its application to cancer diagnostics,
                                                  Juergen von Frese
                                        4:05 - 4:30 PM
                                                  Multivariate Image Analysis, Barry Wise
                                        4:30 - 4:55 PM
                                                  Peak alignment of NMR signals, Sven Jacobsson
                                        4:55 - 5:35 PM
                                                  Multivariate Analysis of Hyperspectral Images for Biotechnology
                                                  Applications, David Haaland
                                        5:35 - 6:00 PM
                                                  Best Poster Award
                                        7:00 - 8:00 PM
                                                  Visit to Lisbon Oceanarium

Thursday, Sept 23

                                       Session 11 - New Chemometric Methods and Approaches (I):
                                       Experimental Design
                                        8:25 - 9:05 AM
                                                  Modeling of Batch Processes With-In Spetroscopic and Calorimetric
                                                  Measurements, Paul J. Gemperline
                                        9:05 - 9:30 AM
                                                  Indirect Hard Modeling – A Method for the Analysis of Peak-shaped
                                                  Signals of Reactive and Interacting Mixtures, Ernesto Kriesten
                                        9:30 - 9:55 AM
                                                  Unreplicated split-plot designs and approximate statistical models
                                                  for the optimization of chemical systems, Roy Bruns
                                        9:55 - 10:20 AM
                                                  Which kind of Experimental Designs for finding and checking
                                                   Robustness of Analytical Methods?, Jacques Goupy

10:20 - 11:00 AM
Coffee-break

Poster Sessions 2,3 & 5

                                       Session 12 - New Chemometric Methods and Approaches (II): Very Large
                                       Data Sets
                                        11:00 - 11:40 AM
                                                   Theory and Applications of the Principal Components Transform:
                                                   A New Tool for Data Analysis, Douglas N. Rutledge
                                        11:40 - 12:05 AM
                                                  SegPCT-PLS: Segmented Principal Component Transform – Partial
                                                  Least Squares regression, António Barros
                                        12:05 - 12:30 AM
                                                  Optimum Separation, Information and Micro-miniaturisation.
                                                  Considerations in the Signal Space, H.C.Smit

12:30 AM - 1:30 PM
Lunch

                                       Session 13 - New Chemometric Methods and Approaches (III): Comparing
                                       Approaches
                                        1:30 - 2:10 PM
                                                  Towards Bayesian Chemometrics - Promise and Problems, Bhavik R.
                                                  Bakshi
                                        2:10 - 2:35 PM
                                                  A comparative study of the performance of various linear
                                                  regression methods in noisy environments, Marco Reis
                                        2:35 - 3:00 PM
                                                  Uncertainty assessment in bilinear and trilinear partial least
                                                  squares, Pierre Van Espen
                                        3:00 - 3:25 PM
                                                  On the use of a Kohonen neural network as a class-modeling tool,
                                                  Federico Marini

3:25 - 3:40 PM
Coffee-break

                                       Session 14 - New Chemometric Methods and Approaches (IV): Integrative
                                       Approaches
                                        3:40 - 4:05 PM
                                                  Calibration standards: one-point, linear, nonlinear, multivariate,
                                                  imaging, hyperspectral imaging and missing ones, Paul Geladi
                                        4:05 - 4:30 PM
                                                  Boosting classification and regression trees, Menghui Zhang
                                        4:30 - 4:55 PM
                                                  NAS SQC, Erik Skibsted
                                        4:55 - 5:35 PM
                                                  Protein processes: a challenging problem for multicomponent
                                                  resolution and modeling, Anna de Juan

5:35 - 5:50 PM
CAC-2006 Presentation

5:50 - 6:05 PM
CAC-2004 Closing Ceremony

Oral Presentations Poster Presentations Authors Index

CAC-2004 will be hosted at IST (Technical University of Lisbon) Congress Center.

Lunches will be served at Holiday Inn Lisboa, just across the street from the Congress Center.

Committees

CAC Permanent Committee

Buydens, L. (NL) Forina, M. (I)

Gallagher, N.B. (USA) Hopke, P. (USA)

Massart, D.L. (B) Rius, X. (E)

Smit, H. (NL) Van Espen, P. (B)

Vandeginste, B.G.M. (NL) Wise, B.M. (USA)

International Scientific Committee

Booksh, K. (USA) Brereton, R. (GB)

Buydens, L. (NL) Clementi, S. (I)

Duewer, D.L. (USA) Ferreira, M.M.C. (BR)

Forina, M. (I) Gallagher, N.B (USA)

Gasteiger, J. (D) Geladi, P. (S)

Gemperline,P.J. (USA) Havel, J. (CZ)

Hopke, P. (USA) Koch, M. (USA)

Kowalski, B. (USA) Kvalheim,O.M. (N)

Liang, Y. (P.R. China) Maeder, M. (AUS)

Massart , D.L. (B) Menezes, J.C. (PT)

Minkkinen, P. (FIN) Munck, L. (DK)

Phan Tan Luu, R. (F) Rius, X. (ES)

Rutan, S. (USA) Seasholtz, M.B. (USA)

Silva, J.E. (PT) Smilde, A. (NL)

Smit, H. (NL) Tauler, R. (ES)

Tetteh, J. (GB) Van Espen, P. (B)

Vandeginste, B.G.M. (NL) Varmuza, K. (A)

Walczak, B. (PL) Wentzell, P.D. (CA)

Wise, B.M. (USA) Wold, S. (S)

Zupan, J. (SLO)

Local Organising Committee

Joaquim M.S. Cabral
(Presiding Chair, PT) Jose C. Menezes
(Chairman, PT)

Joaquim E. Silva
(co-Chairman, PT) Mário G. Rodrigues
(secretariat, PT)

Antunes, Cristina G. (PT) Araujo, Mário C. (BR)

Araujo, Alberto N. (PT) Barros, António (PT)

Branco, Maria C. (PT) Brás, Lígia, (PT)

Bruns, Roy E. (BR) Cardoso, Ana T. (PT)

Coimbra, Manuel A. (PT) Cortez, Leopoldo (PT)

Crespo, João P.G. (PT) Cruz, Vitor (PT)

Curvelo-Garcia, A. (PT) Delgadillo, Ivonne (PT)

Duarte, Armando C. (PT) Empis, José A. (PT)

Felício, Cândida (PT) Ferreira, Ana P. (PT)

Ferreira, Bruno S. (PT) Ferreira, Eugenio C. (PT)

Ferreira, Marcia (BR) Ferreira-Dias, Suzana (PT)

Feyo de Azevedo, S. (PT) Gomes, João (PT)

Gonçalves, Lurdes (PT) Gouveia, Luís (PT)

Juan, Anna de (ES) Lopes, João A. (PT)

Lopes, Vitor V. (PT) Machado, Adelio (PT)

Mendonça, Antonio (PT) Morais, José G. (PT)

Neto, Benicio B. (BR) Neto, Maria M. (PT)

Neves, Higuinaldo C. (PT) Oliveira, Rui M. (PT)

Oliveira, João B.P. (PT) Pais, Alberto C. (PT)

Pereira Jorge C. (PT) Pimentel, Maria F. (BR)

Pinheiro, Helena V. (PT) Poppi, Ronei (BR)

Rodrigues, Licínia (PT) Riu, Jordi (ES)

Saraiva, Pedro A. (PT) Scarminio, Ieda S. (BR)

Silveira, Irene (PT) Tauler, Romà (ES)

Wise, Barry M. (USA)

Contact CAC-2004

For more information about CAC-2004, please contact the conference chair

Jose C. Menezes, PhD
voice - (+351) 21 841 9838
fax - (+351) 21 841 9197

Centre for Biological & Chemical Engineering
IST
Av. Rovisco Pais
1049-001, Lisbon
Portugal

CAC-2004 Executive Chairman
email: cac2004@ist.utl.pt

9th Chemometrics in Analytical Chemistry Conference
20-23 September 2004
Lisbon (Portugal)