the conference program
Transcription
the conference program
ORGANIZED BY: June 30th - July 4th, 2013 Bevagna, Italy VIII Colloquium Chemometricum Mediterraneum OPENING LECTURE Memories of a resting Professor Prof. Michele Forina KEYNOTE LECTURES Data fusion in food authentication Prof. Ricard Boqué (University of Tarragona) Improving spatial resolution of hyperspectral images: the super-resolution concept Prof. Ludovic Duponchel (University of Lille) Analysis of chemical data from a compositional point of view Prof. Peter Filzmoser (Technical University of Vienna) Spectroscopy coupled to chemometrics for vineyards and grapes quality intensive mapping Dr. João Almeida Lopes (University of Porto) Applications of chemometrics in drug design Dr. Orazio Nicolotti (University of Bari) Data transformation methods Prof. Beata Walczak (University of Silesia) TOPICS Pattern Recognition and Calibration Experimental Design (DOE) and System Optimization Qualimetrics and Chemical Metrology QSAR/QSPR Image Analysis Process Analytical Technology (PAT) Applications of Chemometrics SPOSORED BY: SCIENTIFIC COMMITTEE: Marina Cocchi (Università di Modena-Reggio Emilia, Italy) Luis Cuadros (Universidad de Granada, Spain) Riccardo Leardi (Università di Genova, Italy) Federico Marini (Università di Roma "La Sapienza", Italy) Jean-Michel Roger (Cemagref, France) Cyril Ruckebusch (Université de Lille, France) Luis Sarabia (Universidad de Burgos, Spain) Michelle Sergent (Univ. Paul Cézanne Aix-Marseille III, France) Romà Tauler (IDAEA-CSIC, Spain) Roberto Todeschini (Università di Milano-Bicocca, Italy) ORGANIZING COMMITTEE: Viviana Consonni (Università di Milano-Bicocca) Davide Ballabio (Università di Milano-Bicocca) Marta Bevilacqua (Università di Roma “La Sapienza”) Paolo Oliveri (Università di Genova) Monica Casale (Università di Genova) Barbara Giussani (Università di Insubria) Caterina Durante (Università di Modena-Reggio Emilia) Mario Li Vigni (Università di Modena-Reggio Emilia) CONFERENCE PROGRAMME SUNDAY 30th JUNE, 2013 ALBERGO IL CHIOSTRO, Bevagna 16:00 – 19:00 18:30 – 19:15 19:15 – 20:30 20:00 – 23:00 Registration Opening lecture – Prof. M. Forina Memories of a resting Professor Welcome cocktail Closure cerimony of “Mercato delle Gaite” Festival (P.za Silvestri, Bevagna – Entrance ticket, 6 €, required) 1 MONDAY 1st JULY, 2013 Morning session TEATRO TORTI, Bevagna 09:00 – 09:30 CCM 2013 Opening Chemometrics Tools and Food Chemometrics (Chair: M. Blanco) 09:30 – 10:30 10:30 – 11:00 11:00 – 13:00 13:00 – 14:00 Plenary 1 – Prof. B. Walczak Data transformation methods Coffee Break L.M.C. Buydens (20’) Reconsidering the pre-processing process E. Borràs (15’) Application of Near Infrared and PLS-DA to Classify Almonds with respect to their bitterness M. López (15’) Untargeted versus targeted modeling in a food adulteration problem R. Nescatelli (15’) Geographical traceability and authenticity of extra virgin olive oil by chemometric techniques and chromatographic fingerprint M. Lopo (15’) NIR spectroscopy as a tool for vineyards soil characterization N. Dordevic (15’) Statistical methods for improving authentication of wines based on stable isotope ratios Lunch (Albergo Il Chiostro) 2 MONDAY 1st JULY, 2013 Afternoon session 1 MERCATO COPERTO, Bevagna Chemo- & Bio-Informatics (Chair: R. Todeschini) 14:30 – 15:30 15:30 – 16:30 Plenary 2 – Dr. O. Nicolotti Applications of chemometrics in drug design J. Aires-de-Sousa (20’) A QSPR approach for ultra-fast estimation of DFT-calculated molecular properties K. Mansouri (15’) Investigating SAR landscapes A. Ferraris (15’) Receptor-based 3D-QSAR under the MultipleInstance paradigm MONDAY 1st JULY, 2013 Afternoon session 2 ALBERGO IL CHIOSTRO, Bevagna 16:30 – 18:00 16:45 – 18:00 18:00 – 19:00 19:00 – 20:00 Coffee Break and Poster session In parallel with poster session (Sala Capitolare, albergo Il Chiostro) R. Leardi: R-Chemometrics G. R. Flaaten (Europe CAMO Software): The Unscrambler X Visit to Roman Theater and Medioeval House On The Secrets of Cashmere Road: Cocktail Event at Tasselli Cashmere - Concept Store (Corso Matteotti, 81, Bevagna) 3 TUESDAY 2nd JULY, 2013 Morning session MUSEO EX-CHIESA S. FRANCESCO, Montefalco 09:00 Departure from Bevagna to Montefalco Meeting point: Piazzale Largo Gramsci, Bevagna Advances in data analysis, classification and regression (Chair: L. Sarabia) 10:00 – 11:00 11:00 – 11:30 11:00 – 12:45 13:00 – 14:00 Plenary 3 – Prof. P. Filzmoser Analysis of chemical data from a compositional point of view Coffee Break M. Bevilacqua (15’) Quantification of API enantiomeric excess in drugs by NIR specroscopy and chemometrics A.S. Luna (20’) Brazilian soil classification using Raman spectroscopy with variable selection and chemometric tools B. Dejaegher (20’) Alternative methods for multi-objective optimization of Radial Basis Function – Support Vector Machines for classification (RBF-SVM-C) N. Hernández (15’) Functional density based inverse regression for calibration M. Stocchero (15’) Chemometrics and Differential Scanning Calorimetry for the characterization of the polymorphic behavior of prulifloxacin Lunch (Villa Pambuffetti, V. della Vittoria, 20) 4 TUESDAY 2nd JULY, 2013 Afternoon session MUSEO EX-CHIESA S. FRANCESCO, Montefalco Methodology of the Experimental Research (Chair: L. Buydens) 15:00 – 17:00 17:15 – 18:00 18:15 – 20:00 M. Sergent (20’) Construction of Space-Filling Designs using WSP algorithm: construction and applications J. Hultman (20’) Addressing, incorporating and visualization of RISK in QbD M.S. Sánchez (15’) Selection of nearly orthogonal blocks in an ‘ad hoc’ experimental design M.C. Bruno (20’) Sensitivity analysis with space filling design: ISTHME (Improved Sensitivity THrough Morris Extension) Method M. Calderisi (20’) Feature selection strategy on experimental design simulation of gaseous mixture spectra C. Pizarro (15’) Multi-step sensory-based approach for the monitoring of red wine alternative aging processes Guided tour of San Francesco Museum Meeting point: entrance hall of Museum Visit to Tenuta Castelbuono Departure at 18:15 from Largo Bruno Buozzi 5 WEDNESDAY 3rd JULY, 2013 Morning session MERCATO COPERTO, Bevagna Multivariate calibration, Multiway and Multi Set Analyses (Chair: J. Aires-de-Sousa) 09:00 – 10:00 10:00 – 10:35 10:35 – 11:00 11:00 – 13:00 Plenary 4 – Prof. R. Boqué Data fusion in food authentication S. Mas (15’) Study of the characterization and quantitation of proteinaceous binders in red medieval paints based on Fourier transform infrared spectroscopy M.C. Ortiz (20’) Coeluting compounds with shared ions: A challenge for analytical chemistry solved by means of three-way techniques Coffee Break R. Tauler (20’) Extended Multivariate Curve Resolution for quadrilinear and for incomplete data sets C. Ruckebusch (20’) Dealing with non-linearities in ultrafast spectroscopy: MCR-ALS alternatives A. de Juan (20’) Multivariate Curve Resolution (MCR) in perspective E. Salvatore (20’) Multiset classification by MCR-ALS discrimination applied to wine authentication 6 13:00 – 14:00 A. Herrero (20’) Determination of dichlobenil and its major metabolite (bam) in onions by PTV-GC-MS aided by PARAFC2 decomposition and experimental design methodology Lunch (Albergo Il Chiostro) WEDNESDAY 3rd JULY, 2013 Afternoon session 1 MERCATO COPERTO, Bevagna Image Analysis (Chair: M. Forina) 14:30 – 15:30 15:30 – 16:45 Plenary 5 – Prof. L. Duponchel Improving spatial resolution of Hyperspectral Images: the super-resolution concept M. Li Vigni (20’) A Wavelet-based Multivariate Image Analysis approach to detect defects in oranges S. Piqueras (15’) Multiset Analysis of multitechnique Raman and IR Hyperspectral Images C. Ferrari (20’) Handling large datasets of Hyperspectral Images P. Oliveri (15’) A Class-Modelling approach for detecting neoplasy in human bladder tissue analysed by DESI-MS Hyperspectral Imaging 7 WEDNESDAY 3rd JULY, 2013 Afternoon session 2 ALBERGO IL CHIOSTRO, Bevagna 16:45 – 19:00 17:15 – 18:00 Coffee Break and Poster session In parallel with poster session (Sala Capitolare, albergo Il Chiostro) J. Hultman and Martin Berntsson (Umetrics MKS): New functionalities in MODDE and SIMCA 21:00 GALA DINNER and AWARD CERIMONY (Ristorante Redibis, via dell’Anfiteatro, Bevagna) THURSDAY 4th JULY, 2013 Morning session MERCATO COPERTO, Bevagna Industrial and Miscellaneous Applications (Chair: M. Sergent) 09:00 – 10:00 10:00 – 10:45 10:45 – 11:15 Plenary 6 – Prof. J. Almeida Lopes Spectroscopy coupled to chemometrics for vineyards and grapes quality intensive mapping I. Talavera (15’) Soil classification for forensic purpose by using scanning electron microscopy with X-ray analyzer, color analysis and chemometrics M. Otto (20’) Classification and prediction methods for comprehensive gas chromatography mass spectrometry Coffee Break 8 11:15 – 13:00 13:00 – 13:15 13:15 – 14:30 M. Berntsson (20’) Moving towards continuous manufacturing: Successful real-time monitoring and early fault detection P. Facco (20’) Transferring the manufacturing of a pharmaceutical nanoparticle product between different plants E. Mantovani (15’) Multivariate data analysis of a batch polymerization reaction with stability problem C. Santos (15’) A review on the applications of portable near infrared spectrometers in the agro-food industry E. García (15’) Can lame cows be detected with automatic milking system data? CCM 2013 Closure Lunch (Albergo Il Chiostro) This conference was organized under the patronage of Albergo Il Chiostro di Bevagna and Comune di Montefalco We acknowledge the following for their financial support: B.A.G.G.I. Srl, Università di Roma ‘La Sapienza’, S-IN Soluzioni Informatiche Srl, Umetrics AB, CAMO Software AS, SRA Instruments, Agilent Technologies, Tasselli Cashmere Bevagna 9 LIST OF POSTER PRESENTATIONS Design of Experiments (DoE) P01 P02 P03 P04 L. Rubio, S. Sanllorente, M.C. Ortiz, L. Sarabia: D-optimal design and parallel factor analysis: useful tools in the identification and determination of primary aromatic amines B. D. Copelli, A. Bodria, I. Magnani, G. Militerno, M. Ponticelli, F. Usberti, R. Leardi: Actuator performance comparison by DoE and PCA. A. Béal, M. Claeys-Bruno, M. Sergent: Application of curvilinear component analysis for cluster visualization in high-dimensional experimental designs. W.N.L. dos Santos, D.D. Cavalcante, P.D.N. Gomes, D.C.M.B. Santos, L.B. Oliveira, G.S. Santos: Multivariate optimization of hydride generation for determination of selenium in egg samples by HG-AFS. 10 P05 P06 P07 P08 P09 P10 P11 W.N.L. dos Santos, E.A.X. Rebouças, G.S. dos Santos, P.D.N.M. Gomes, M.C. da S. Sauthier, D.C.M.B. dos Santos: Factorial design and Doehlert matrix for optimization of method for determination of As species in canned foods by HG-AFS. W.N.L. dos Santos, L.B. Oliveira, D.C.M.B. Santos, C. dos Anjos Santana, D.D. Cavalcante, M.A.V.S. de Andrade: Planning of mixtures for determination of pesticides in sediment samples using HPLC-DAD. R. Cela, R. Sorribas: Quality by design approach for the computer assisted methods development in reversed phase liquid chromatography. T. Rakić, B.J. Stojanović, M. Jovanović: D–optimal design for simultaneous method development on silica, cyano and diol column in hydrophilic interaction liquid chromatography. T. Rakić, Z. Stanimirović, A. Đenić, M. Marić, M. Jovanović, B.J. Stojanović: Modeling of chromatographic responses by interpolation polynomial with divided differences. G.C. Brandão, J.T.P. Barbosa, G.D. Matos, S.L.C. Ferreira: Multivariate optimization of method based on the chemical generation of NO for the determination of Ammonium by HR-CS MAS. D.C. dos Santos, G.O. dos Santos, R.M. de Jesus, M.A. Muñoz, L.S.G. Teixeira, C. Quintella, S.L.C. Ferreira: Multivariate optimization and validation of an analytical method for determination of Mn in ethanol fuel samples using GF-AAS. 11 P12 P13 S.L.C. Ferreira, A.C. Oliveira, V.S. dos Santos, D.C. dos Santos: Determination of the mineral composition of caigua (Cyclanthera pedata) and evaluation using multivariate analysis. M.S. Piantavini, A. Wiens, M.L.A. Pedroso, C.J. Correr, L.R. Rocha Martins, R. Pontarolo: Validation of a quality of life questionnaire for chronic hepatitis B. Multi way & Multi set analysis P14 P15 P16 P17 P18 M. Soledad Larrechi, I. Martí-Aluja: Evidencing the aggregation/association processes of insulin by means of MCR-ALS analysis. B. Debus, M. Sliwa, C. Ruckebusch, R. Vitale: Temptative deconvolution of scattering and absorption spectroscopic contributions using MCR-ALS. X. Zhang, A. de Juan, R. Tauler: Raman micro-spectroscopy imaging combines with MCRALS for chocolate analysis. M. Alier, R. Tauler: Multivariate Curve Resolution of incomplete data multisets. M.P. Godoy-Caballero, M.J. Culzoni, M.I. AcedoValenzuela, T. Galeano-Díaz: DLLME and MCR-ALS for the resolution and determination of phenolic acids in VOO by RRLC-DAD. 12 P19 P20 P21 P22 P23 P24 P25 F. de S.L. Borba, R.S. Honorato, A. de Juan: Chemometric tools employed to distinguish Raman spectra of blue ballpoint pen inks. S. Favilla, M. Cocchi: Selectivity Ratio (SR) extension to n-way array. E.D. Pauli, R. Tauler, I.S. Scarminio: Exploratory analysis of secondary metabolites extracted from green tea using HPLD-DAD and chemometrics methods. M. Farrés, B. Piña, R. Tauler: Chemometric evaluation of Saccharomyces cerevisiae metabolic profiles using LC-MS. P. Santa-Cruz, A. García-Reiriz: Application of third order algorithms to determination of carbaryl, naphtol and propoxur by kinetic spectroscopic measures. A. García-Reiriz, A. Olivieri, G. Escandar, E. Teixidó, A. Ginebreda, R. Tauler: Chemometric modeling of organic contaminant sources in surface waters of a Mediterranean river basin (Catalonia) district. L. Rubio, M.C. Ortiz, L. Sarabia: Development of a multiway analytical method to handle the quenching effect in the determination of carbamate pesticides in lime. 13 Image Analysis P26 P27 P28 P29 M. Vidal, M. Ostra, C. Ubide: Corrosion evaluation of chrome electroplated sheets by image analysis. F. Silva, D. Porro, N. Hernández, I. Talavera: Image processing methods for automatic identification of drugs by Thin Layer Chromatography. L. Bagnasco, E. Sanguineti, M. Zotti, P. Oliveri, S. Lanteri: Hyperspectral imaging combined with principal component analysis to detect edible mushrooms infected by mycophilic fungi. S. Morandi, M. Brasca, P. Lavermicocca, C. Ferrari, G. Foca, A. Ulrici, G. Sciutto, S. Prati, S. Lanteri, P. Oliveri: Investigating the potential of spectral and hyperspectralimaging techniques for detecting lactic acid bacteria as food contaminants. Chemo & Bio Informatics P30 P31 P32 M. Buscema, D. Ballabio, V. Consonni, G. Massini, M. Breda, M. Fabrizi, A. Mauri, R. Todeschini: K-Contractive Map (K-CM) for classification. V. Consonni, D. Ballabio, F. Sahigara, A. Mauri, M. Cassotti, F. Grisoni, R. Todeschini: A comparative study on different methods for applicability domain assessment. F. Grisoni, M. Cassotti, R. Todeschini: Reshaped Sequential Replacement algorithm (RSR) for variable selection. 14 P33 P34 P35 P36 S. Benabou, A. Sadurní, R. Eritja, R. Gargallo: Chemometrics applied to the analytical study of the conformational equilibria of cytosine-rich DNA sequences. M.T. Scotti, M.S. Silva, I.R. Pitta, L. Scotti: Fast virtual screening of alkaloids from Apocynaceae with potential antitrypanosomal activity. S. Zeror, M. Bennamane, L. Aribi-Zouioueche, J. Collin: Evaluation of Ligands for Ketone Reduction by Asymmetric Hydride Transfer in Water by Multi-Substrate Screening. D. Fedaoui, Y. Bouhadja, P. Rosa: Crystallographic elucidation of purely structural, thermal and light-induced spin transitions in an Iron(II) binuclear complex. Food Chemometrics P37 P38 P39 J. Hultman, M. Berntsson: Improved visualization using OPLS with sensory and quality data. C. Ruiz-Samblás, A. Tres, S. van Ruth, A. GonzalezCasado, L. Cuadros-Rodriguez: PLS-DA of gas and liquid chromatographic fingerprinting for authentication of palm oil. L. Bertacchini, C. Baschieri, A. Berni, M. Cocchi, C. Durante, D. Fontana, C. Grillenzoni, M. Li Vigni, A. Marchetti, M. Mazzucchelli, M. Silvestri, S. Sighinolfi: Handling traceability issues in food: a chemometrics approach for enological products. 15 P40 P41 P42 P43 P44 P45 P46 M. Bevilacqua, S. Materazzi, R. Bucci, F. Marini: Food quality control: application of near infrared spectroscopy for dried egg-pasta characterization. E. Pérez-Castaño, M.G. Bagur González, D. GázquezEvangelista, M. Sánchez-Viñas: Using the LC-fingerprint of sterols fraction to discriminate olive oils from others edible oils. I.S. Scarminio, F. Delaroza, M. Rakocevic, R.E. Bruns, G. B. Malta, C.A.R.S. Neto: FT-IR-PCA study of compositional differences in extracts of sunny and shaded Arabic coffee leaves planted in rectangular and square arrangements. P. Conti, M. Berrettoni, F. Bruzzechesse, M. Marangoni, F. Paparoni, D. Ruffini, S. Zamponi: Investigation on the possibility of characterizing three monovarietal extravirgin olive oil from Marche by spectroscopic and chemometric method. N.C.T. Mariania, R.C. Costa, K.M.G. de Lima, V. Nardinia, L.C.C. Júnior, G.H.A. Teixeira: Predicting soluble solid content in intact jaboticaba [Myrciaria jaboticaba (Vell.) O. Berg] fruit using nearinfrared spectroscopy and chemometrics. P. Facco, M. Ottavian, L. Fasolato, M. Barolo: Toward species-independent foodstuff authentication from spectral data: the case of fresh and frozen-thawed fish. R. Simonetti, M.C. Casolino, M. Casale, P. Oliveri, L. Bagnasco, L. Medini, S. Lanteri: NIR application to unmasking adulteration of Taggiasca olives in brine. 16 P47 P48 P49 P50 P51 S. Maspoch, J. Coello, J. Cacho, V. Ferreira, Mª Jesus Ibarz: Preliminary study of the effect of climate variables on the relationship between aminoacids in grape must and aromas in red wine. J. Coello, S. Maspoch, J. Cacho, V. Ferreira: Effect of climate change on wine aroma precursors composition of Vitis vinifera L. cv. Tempranillo grapes. C. Pizarro, N. Pérez del Notario, I. Arenzana, L. HernáizLópez, P. Orio, J.M. González-Sáiz: Effect of micro-oxygenation and oak chip treatments on sensory properties of red wines. A.M.P. dos Santos, I.F. dos Santos, U.A. Barbosa, J.S. Lima, G.D. Matos: Characterization of raw and cooked Okra (Abelmoschus esculentus L.) according to their Mineral Nutrient Composition. M.S. Piantavini, C.A. Ferreira Martins, L.R. Rocha Martins, R. Pontarolo: MID-IR reflectance (drifts) for identification of plants known as “malva” in Brazil. Data Fusion P52 M. Silvestri, E. Salvatore, A. Elia, C. Durante, A. Marchetti, G. Papotti, D. Bertelli, M. Cocchi: Data fusion approach for the varietal classification of Lambrusco P.D.O. wines. 17 P53 P54 A. Yalcin, R. Boqué, J. Ferré, M. Casale, N. Sinelli: Low and mid-level fusion strategies for the discrimination of olive oils from different origins. M. da S. Godinho, F.F.G. Neto, L.M. Lião, M.M. Sena, A.E. Oliveira, R. Tauler: PLS determination of physicochemical parameters in insulating oil using NIR, Fluorescence and NMR spectroscopic fused data. Advances in data analysis, classification and regression P55 P56 P57 P58 P59 F. Marini, M. Bevilacqua: Local classification: Locally Weighted – PLS-DA. V. Cárdenas, M. Cordobés, M. Alcalà, M. Blanco: Estrategias de calibración multivariables nir útiles en el control de calidad de formulaciones farmacéuticas. N. Navas, A. Dominguez-Vidal, E. Manzano, J. GarcíaAtero1, L.F. Capitán-Vallvey, M.J. Ayora-Cañada: Comparison of lipidic paint binders ageing under different conditions by Raman spectroscopy and chemometrics. N. Navas, P. Villacorta, A. Salmerón-García, D. Pelta, A. Lario, J. Cabeza-Barrera: Ad-hoc mass clustering to study temporal evolution of MALDI-TOF-MS mappeptide fingerprinting of monoclonal antibody. F. Savorani, S.B. Engelsen: High-throughput determination of chylomicron triglycerides content in human blood by NMR metabolomics. 18 P60 P61 P62 P63 P64 P65 T.L. Pap: Fourier transformation – a performance tool for the chromatographic signal processing. A.S. Luna, J.S.A. Pinho: Determination of paracetamol and ibuprofen in tablets and urine using spectrometric determination coupled with chemometrics. A.S. Luna, I.C.A. Lima, R.L. Alves, W.F. Rocha, J. Ferré, R. Martí: Simultaneous determination of aflatoxins B2 and G2 in peanuts using spectrofluorimetry and multivariate calibration. W.F.C. Rocha, C.C. Ribeiro, C.R. Augusto, A.L. Fioravante, V.S. Cunha, M.C. Brum: The use of proficiency testing to determine repeatability and reproducibility of natural gas composition by chromatography. J. Aires-de-Sousa, P.A.S. Salgueiro, D.A.R.S. Latino, R.P. Fartaria, R.J.N.B. Silva, C.M.F.S. Borges: Machine learning classification of neat and burnt ignitable liquids for arson detection. A. Ulrici, M. Calderisi, R. Seeber: A wavelet-based procedure to detect sharp peaks in laser photoacoustic spectra of gas mixtures. 19 ORGANIZED BY: Società Italiana di Chemiometria Divisione di Chimica Analitica – Società Chimica Italiana Università di Roma ‘La Sapienza’ Università degli Studi di Modena e Reggio Emilia Università degli Studi dell’Insubria Università degli Studi di Milano-Bicocca Università degli Studi di Genova SPONSORED BY: Albergo IL CHIOSTRO DI BEVAGNA Comune di MONTEFALCO B.A.G.G.I. Srl S-IN Soluzioni Informatiche Srl Umetrics AB CAMO Software AS SRA Instruments Agilent Technologies Tasselli Cashmere Bevagna