XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

JUNE, 6-10, 2016 BARCELONA, SPAIN

CONFERENCE PROGRAM

JUNE, 6-10, 2016. BARCELONA, SPAIN

TABLE OF CONTENTS WELCOME 4 COMMITTEES 5 INVITED SPEAKERS 7 GENERAL INFORMATION 8 SCIENTIFIC INFORMATION 10 PROGRAM SCHEDULE 12 SCIENTIFIC PROGRAM 13 POSTER SESSION

30

SPONSORS & COLLABORATORS

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Welcome After the successful 15th CAC meeting in Changsha (China) in 2015, the CAC Permanent Committee and the Local Organizing Committee welcome you at CAC-2016 in Barcelona. Following the tradition of the preceding CAC conferences, emphasis will be on new developments and applications of chemometrics in analytical chemistry and other branches of chemistry. We hope to provide you with an inspiring scientific program and an appealing environment that stimulates the exchange and collaboration among the participants. Your active participation and contributions are highly appreciated.

Warm welcome to Barcelona!

Romà Tauler Chairman CAC 2016

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JUNE, 6-10, 2016. BARCELONA, SPAIN

Committees CAC Permanent Committee Ricard Boqué, Universitat Rovira i Virgili (Spain) Lutgarde Buydens, Radboud University Nijmegen (The Netherlands) Márcia M.C. Ferreira, Universidade Estadual de Campinas (Brazil) Michele Forina, Università degli Studi di Genova (Italy) Neal B. Gallagher, Eigenvector Research (Inc. (United States) Philip Hopke, Clarkson University (United States) Yizeng Liang, Central South University China (China) Jose Cardoso Menezes, Instituto Superior Tecnico (Portugal) Jean-Michel Roger, IRSTEA, UMR ITAP (France) Sarah C. Rutan, Virginia Commonwealth University (United States) Bernard Vandeginste, Retiree Unilever Research and Development (The Netherlands) Yvan Vander Heyden, Vrije Universiteit Brussel (Belgium) Piet Van Espen, Universiteit Antwerpen (Belgium) Barry M. Wise, Eigenvector Research Inc. (United States)

CAC International Scientific Committee Manel Alcalà Bernárdez, Universitat Autònoma de Barcelona (Spain) Richard Brereton, University of Bristol (United Kingdom) Magalie Claeys-Bruno, Aix Marseille Université (France) Marina Cocchi, Università degli Studi di Modena e Reggio Emilia (Italy) Michal Daszykowski, Uniwersytet Slaski w Katowicach (Poland) Ludovic Duponchel, Université des Sciences et Technologies de Lille (France) Juan Antonio Fernández-Pierna, Walloon Agricultural Research Center (Belgium) Alberto Ferrer, Universitat Politècnica de València (Spain) Neal B. Gallagher, Eigenvector Research (Inc. (United States) Raimundo Gargallo, Universitat de Barcelona (Spain) Paul J. Gemperline, East Carolina University (United States) Héctor C. Goicoechea, Universidad Nacional del Litoral (Argentina) Aoife Gowen, University College Dublin (Ireland) Bjorn Grung, Universitetet i Bergen (Norway) Peter D. Harrington, Ohio University (United States) Marisol Larrechi, Universitat Rovira i Virgili (Spain) Joao Lopes, Universidade de Lisboa (Portugal) Federico Marini, Università degli Studi di Roma La Sapienza (Italy) Arsenio Muñoz, Universidad de Extremadura (Spain)

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Committees Onno de Noord, Royal Dutch Shell (The Netherlands) María Cruz Ortiz, Universidad de Burgos (Spain) Ronei Poppi, Universidade Estadual de Campinas (Brazil) Yvan Vander Heyden, Vrije Universiteit Brussel (Belgium) Gabriel Vivó-Truyols, Van ‘t Hoff Institute for Molecular Sciences - HIMS (The Netherlands) Hai-Long Wu, Hunan University (China)

CAC Local Organizing Committee Romà Tauler (Conference Chair), IDAEA – CSIC (Spain) Ricard Boqué, Universitat Rovira i Virgili (Spain) Joan Ferré, Universitat Rovira i Virgili (Spain) Joaquim Jaumot, IDAEA – CSIC (Spain) Anna de Juan, Universitat de Barcelona (Spain)

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JUNE, 6-10, 2016. BARCELONA, SPAIN

Invited Speakers Plenary Speakers Paul Eilers, Erasmus University Medical Center (The Netherlands) Uncommon penalties for common problems Marcel Maeder, University of Newcastle (Australia) Chemistry in Chemometrics – Chemometrics in Chemistry Alejandro Olivieri, Universidad Nacional de Rosario (Argentina) Recent advances in the estimation of multivariate/multiway analytical figures of merit Beata Walczak, Uniwersytet Slaski Katowicach (Poland) Topological insight into chemical data: a gentle introduction Peter D. Wentzell, Dalhousie University (Canada) Known Unknowns and Unknown Unknowns: Unravelling Multivariate Measurement Errors

Keynote Speakers José M. Amigo, Kobenhavns Universitet (Denmark) Hyperspectral Image Analysis. Where are we and where should we go? José Camacho, Universidad de Granada (Spain) Multivariate Big Data Analysis and its application to the Internet Jeroen Jansen, Radboud University Nijmegen (The Netherlands) Multicolour Flow Cytometry: omics on the single cell level, the next big challenge in chemometrics John H. Kalivas, Idaho State University (USA) Taking a big data approach to local spectral calibration Paolo Oliveri, Università degli Studi di Genova (Italy) Class-modelling in food analytical chemistry: why it should be our preferred choice and why it is not Alexey Pomerantsev, Institute of Chemical Physics RAS (Russia) Spectroscopy undercover: investigation of hidden objects Sarah C. Rutan, Virginia Commonwealth University (USA) Multivariate Curve Resolution-Alternating Least Squares Analysis of High Resolution Liquid Chromatography-Mass Spectrometry Data

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

General Information Venues INSTITUT D’ESTUDIS CATALANS Carrer del Carme, 47, (Jardins Dr. Fleming). 08001 Barcelona CAC2016- PRE-CONFERENCE COURSES (Monday 6th) OPENING CEREMONY (Monday 6th) WORLD TRADE CENTER Moll de Barcelona s/n, edicifi est. 08039 Barcelona CAC CONFERENCE (Tuesday 7th, Wednesday 8th, Thursday 9th, Friday 10th)

Badges & Security Congress documentation should be collected at the Technical Secretariat desk from June 6th. It is essential that you wear your personal badge at all times while in the Congress venue and during the Social Events, as it is the official entrance pass to scientific sessions and other Congress activities.

Certificate of Attendance, Certificates of Oral & Poster Presentations Certificates will be sent in PDF after the conference

WiFi WiFi Access IEC

Network: jornades

Password: 1907iec14

WiFi Access WTC Network: WTCCongresos Username: CACBcn

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Password: CAC2016

JUNE, 6-10, 2016. BARCELONA, SPAIN

CAC2016 CONFERENCE DINNER WEDNESDAY JUNE, 8th 2016 Location

La Gavina Restaurant

Address

Plaça Pau Vila, 1, 08039 Barcelona

Time

20:00h

Fee

Included in the registration fee and Accompanying Person fee. Attendance confirmation required through the online registration form.

How to arrive

From the World Trade Center: 15-20 min walking distance

LOCATION MAP



WORLD TRADE CENTER (Conference Venue- Tue. 7th, Wed. 8th, Thu. 9th, Fri. 10th) INSTITUT D’ESTUDIS CATALANS (Pre-Conference Courses Venue- Mon. 6th) LA GAVINA RESTAURANT (Conference Dinner Wed. 8th)

1 LICEU STOP - LINE 3 (GREEN) - Closest to Courses Venue (5 min walking distance) 2 DRASSANES STOP - LINE 3 (GREEN) - Closest to Conference Venue (10 min Walking distance) 3 BARCELONETA STOP - LINE 4 (YELLOW) - Closest to Conference Dinner Restaurant

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Information Oral Communication Presenters • Oral presentations should not exceed 15 minutes (questions included) • All presenters are required to bring their presentation on a USB memory stick and upload it directly on the Windows PC computer of the auditorium during a coffee or lunch break prior to their session • Presentation format 4:3

CAC2016 Posters TECHNICAL INSTRUCTIONS • The Poster Area is located in the Agora Room of the World Trade Center. • Posters will be organized according to the assigned topic and the paper code number: (Ex. P-001, P-002…) • Poster dimensions should not exceed 90 cm width and 120 cm length. Posters will be attached to white, plastic-coated boards (vertical shape). • Do NOT exceed the overall dimensions of the poster board (241 cm high by 95 cm wide). • Material to mount your posters should be velcro stickers and they will be supplied at the poster desk located in the poster area. POSTER SESSION INSTRUCTIONS Coffee & Poster Sessions: 10:30-11:00h & 16:15-17:00h

Session 1 - Tuesday, June 7, 2016 Theory and method development (P-001 - P-038) DOE, SPC and PAT (P-040 - P-063)



Session 2 - Wednesday, June 8, 2016 Omics and forensics (P-064 - P-093) Food and sensory analysis (P-094 - P-135)



Session 3 - Thursday, June 9, 2016 Environmental and separation analysis (P-136 - P-158) Spectroscopic and image analysis (P-160 - P-211)

Poster presenters are requested to be available for discussion in the day of their poster session during both coffee breaks.

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JUNE, 6-10, 2016. BARCELONA, SPAIN

POSTER SET-UP AND DISMANTLING Set-up:

Tuesday, June 7

8:00 - 10:30h

Dismantling:

Thursday, June 9 Friday, June 10

17:00 - 18:00h 9:30 - 14:00h

We kindly ask the presenters to remove their posters during the hours indicated. Those left at the poster panels will be removed and discarded.

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12 O-03 - Q. Xu

Opening

O-12 - J. Lallemand Flash Presentations

15:30 - 15:45

15:45 - 16:15

O-15 - Z. Shi O- 16 - L. Vega-Montoto

Sponsor Session Eigenvector

17:30 - 17:45

17:45 - 18:00

18:00 - 18:15

20:00

19:00 - 20:00

Welcome Reception

PL1. Marcel Maeder

O -14 - M. Fuentes-Garcia

17:15 - 17:30

18:15 - 19:00

O-13 - C. Beleites

17:00 - 17:15

16:15 - 17:00

DOE, SPC and PAT O-11 - L. Buydens

15:15 - 15:30

15:00 - 15:15

K2. Alexey Pomerantsev

O-10 -T. Tran

14:30 - 14:45

14:45 - 15:00

O-09- E. Saccenti

14:15 - 14:30

Rte. La Gavina

Conference Dinner

Distinguished Session

Awards Session

O-29 - G. Ferraz O-30 - C. Esquerre O-31 - Y. Casamayou O-32- A. Herrero

Coffee Break and Poster Session (Agora Room)

Flash Presentations

Optional Social Activities

O- 46 - P. Harrington O- 47 - D. Ballabio O- 48 -B. Geurts O- 49 -K. Neymeyr

Flash Presentations

O- 45 -H.L. Wu

O- 44 -F. Marini

O- 43 - B. Galindo

O- 42 -M. Cocchi

Theory and method development

Spectroscopic and image analysis O-25 - C. Ruckebusch O-26 - B. Prats O-27 - M. Marro O-28 - K. Degardin

K6. José Camacho

K4. José M. Amigo

Sponsor Session Elsevier Finger Lunch (Port Vell Room)

O- 24 - L. Zhang

O- 37 - L. Duponchel O- 38 - F. Herranz O- 39 - V. Tafintseva O- 40 - S. Oller P- 41 -C. Cernuda

O-22- G. Zadora O- 23 - J. Walach

13:05 - 14:15

O- 08 - M. el Qannari

Spectroscopic and image analysis

O-21 - J. Engel

PL4. Paul Eilers

Coffee break and Poster Session (Agora Room) PL3. Beata Walczak

12:45 - 13:00

12:30 - 12:45

O-07 - A. Rinnan

O-06 - J.M. Roger

12:00 - 12:15

12:15 - 12:30

O-05 - R. Vitale

O-04 - C. Spiegelman

11:30 - 11:45

11:45 - 12:00

K1. John H. Kalivas

11:00 - 11:30

10:30 - 11:00

O-02 - J. Billeter

O-33 - P. Hopke O- 34 - E.S Park

O -18 - A. Folch O-19 - M. Thiel O-20 - J. Braga

O-01 - M. Sawall O- 35 - M.L. Oca O-36 - Y. Izadmanesh

O-17 - J. de Rooi

Theory and method development

K5. Sarah Rutan

Thursday 9

Environmental and separation

K3. Jeroen Jansen

Venue: World Trade Center

Wednesday 8

Omics and forensics

PL2. Peter D. Wentzell

Tuesday 7

10:15 - 10:30

Pre- conference courses

Venue: IEC

Monday 6

10:00 - 10:15

09:45 - 10:00

09:30 - 09:45

09:00 - 09:30

Best Poster Award & Closing Session

O- 56 - A. Baum

O- 55 - E. Szymanska

O- 54 - E. Martinez

PL5. Alejandro Olivieri

O- 50 -Y. Monakhova O- 51 - Z. Zhang O- 52 - E. Van Velzen O- 53 - A. Melenteva

Food and sensory analysis

K7. Paolo Oliveri

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Program Schedule

JUNE, 6-10, 2016. BARCELONA, SPAIN

Scientific Program MONDAY 6th // VENUE: Institut d’Estudis Catalans (IEC) 08:30

REGISTRATION OPEN

09:00-12:45

MORNING COURSES

ANOVA-SCA (ASCA) AND MULTILEVEL-SCA (MSCA) ROOM NICOLAU D’OLWER Lecturers: Age Smilde (University of Amsterdam, The Netherlands) Federico Marini (Università degli studi di Roma ‘La Sapienza’, Italy) INTRODUCTION TO MULTIVARIATE STATISTICAL PROCESS CONTROL (MSPC) ROOM FONTSERÉ Lecturer: Alberto Ferrer (Universitat Politècnica de València, Spain) MULTIVARIATE CURVE RESOLUTION (MCR) ROOM PUIG I CADAFALCH Lecturers: Joaquim Jaumot (IDAEA-CSIC, Barcelona, Spain) Anna de Juan (Universitat de Barcelona, Spain) DATA PREPROCESSING ROOM PI I SUNYER Lecturer: Beata Walczak (University of Silesia, Katowice, Poland) 14:00-17:45

AFTERNOON COURSES

INTRODUCTION TO DESIGN OF EXPERIMENTS, DOE ROOM PI I SUNYER Lecturer: Riccardo Leardi (Università degli Studi di Genova, Italy) MULTIBLOCK ANALYSIS ROOM PUIG I CADAFALCH Lecturer: S. Preys (Ondalys, France) CLASSIFICATION METHODS ROOM NICOLAU D’OLWER Lecturer: Federico Marini (Università degli Studi di Roma ‘La Sapienza’, Italy) MULTIVARIATE IMAGE ANALYSIS ROOM FONTSERÉ Lecturer: Barry Wise (Eigenvector Research, USA) 18:15 OPENING: PLENARY SESSION ROOM PRAT DE LA RIBA PL 01 - CHEMISTRY IN CHEMOMETRICS - CHEMOMETRICS IN CHEMISTRY Marcel Maeder (University of Newcastle, Australia) Chair: Romà Tauler 19:00-20:00

WELCOME RECEPTION

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program TUESDAY 7th // VENUE: World Trade Center 08:00 REGISTRATION OPEN AUDITORIUM 09:00-09:45 PLENARY SESSION AUDITORIUM PL02 - KNOWN UNKNOWNS AND UNKNOWN UNKNOWNS: UNRAVELLING MULTIVARIATE MEASUREMENT ERRORS Peter D. Wentzell (Dalhousie University, Canada) Chair: Anna de Juan 09:45-10:30 ORAL SESSIONS: THEORY AND METHOD DEVELOPMENT AUDITORIUM Chair: Anna de Juan O-01 ON THE ANALYSIS AND COMPUTATION OF THE AREA OF FEASIBLE SOLUTIONS FOR THREE- AND FOUR COMPONENT SYSTEMS. Mathias Sawall, Klaus Neymeyr. University of Rostock, Rostock, Germany

O-02

ALS SCHEME USING EXTENT-BASED CONSTRAINTS FOR THE ANALYSIS OF CHEMICAL REACTION SYSTEMS Julien Billeter, Michael Amrhein, Dominique Bonvin Swiss Institute of Technology, Lausanne (EPFL), Lausanne, Switzerland

O-03 BOOSTING IN BLOCK VARIABLE SUBSPACES: 

AN APPROACH OF

ADDITIVE MODELING FOR QSAR Qingsong Xu, Jian Xu. Central South University, Changsha, China

10:30-11:00 COFFEE BREAK AND POSTER SESSION AGORA ROOM • Theory and method development (P-001 - P-038) • DOE, SPC and PAT (P-040 - P-063) 11:00-11:30 KEYNOTE SESSION AUDITORIUM K1 - TAKING A BIG DATA APPROACH TO LOCAL SPECTRAL CALIBRATION John H. Kalivas (Idaho State University, USA) Chair: Philip Hopke

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JUNE, 6-10, 2016. BARCELONA, SPAIN

11:30-13:00 ORAL SESSIONS: THEORY AND METHOD DEVELOPMENT AUDITORIUM Chair: Philip Hopke O-04 AN INFORMATION BASED APPROACH TO SELECTING FEATURES IN HIGH DIMENSIONAL DATA Mary Frances Dorn, Clifford Spiegelman. Texas A&M University, College Station, USA O-05 PERMUTATION TESTING IN PCA - THEORETICAL AND PRACTICAL ASPECTS Raffaele Vitale (1), Johan A. Westerhuis (2), Age K. Smilde (2), Onno E. De Noord (3), Tormod Næs (4), Alberto Ferrer (1). (1) Departamento de Estadística e Investigación Operativa Aplicadas y Calidad, Universitat Politècnica de València, Valencia, Spain; (2) Biosystems Data Analysis, Swammerdam Institute for Life Sciences, University of Amsterdam, Amsterdam, The Netherlands; (3) Shell Global Solutions International B.V., Shell Technology Centre Amsterdam, The Netherlands; (4) Nofima AS, Ås, Norway. O-06 A NEW FORMULATION FOR ESTIMATING THE VARIANCE OF LINEAR MODEL PREDICTION Elvira Fernandez-Ahumada (1), Cécile Gomez (2), Jean-Michel Roger(3). (1) Department of Animal Production, ETSIAM, University of Córdoba, Cordoba, Spain; (2) IRD, UMR LISAH (INRA-IRD-SupAgro), Montpellier, France; (3) UMR ITAP, Irstea, Montpellier, France.

O-07

INVESTIGATING CORRELATION VS. CAUSALITY - USING STRAW SAMPLES AS AN EXAMPLE Åsmund Rinnan(1), Sander Bruun (2), Jane Lindedam (2), Søren B. Engelsen (1). (1) University of Copenhagen, Dept. of Food Science, Copenhagen, Denmark; (2) University of Copenhagen, Dept. of Plant and Environmental Sciences, Copenhagen, Denmark.

O-08 ComDim: FROM MULTIBLOCK DATA ANALYSIS TO PATH MODELING Mostafa El Qannari (1), Véronique Cariou (1), Evelyne Vigneau Rutledge N.(2). (1) ONIRIS, Nantes, France; (2) AgroParisTech, Paris, France.

, Douglas

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13:05-14:15 FINGER LUNCH PORT VELL ROOM

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program 14:15-15:45 ORAL SESSIONS: THEORY AND METHOD DEVELOPMENT AUDITORIUM Chair: Anna de Juan O-09 STRATEGIES FOR POWER ANALYSIS AND SAMPLE SIZE DETERMINATION FOR PCA AND PLS-DA OF MULTIVARIATE DATA Edoardo Saccenti (1), Marieke Timmerman (2). (1) Wageningen University, Wageningen, The Netherlands; (2) University of Groningen, Groningen, The Netherlands. O-10 UNSUPERVISED RANDOM FOREST: AN INTRODUCTION WITH CASE STUDIES Nelson Lee Afanador (1), Agnieszka Smolinska (2), Thanh Tran (1), Lionel Blanchet (2). (1) Merck, Sharp & Dohme, West Point, PA USA, USA; (2) Maastricht University Medical Center, Maastricht, The Netherlands. 14:45-15:15 KEYNOTE SESSION AUDITORIUM K2- SPECTROSCOPY UNDERCOVER: INVESTIGATION OF HIDDEN OBJECTS Alexey Pomerantsev (Institute of Chemical Physics RAS, Russia) Chair: Riccardo Leardi 15:15-15:45 ORAL SESSIONS: DOE, SPC AND PAT AUDITORIUM Chair: Riccardo Leardi O-11 A NOVEL APPROACH TO DIAGNOSIS AND FOLLOW-UP OF INDIVIDUAL PATIENTS BY SPARSE MODELING Lutgarde Buydens (1), Jasper Engel (2), Udo Engelke (3), Ron Wevers (1), Lionel Blanchet (1). (1) Radboud University Nijmegen, Nijmegen, The Netherlands; (2) School of Biosciences, University of Birmingham, Birmingham, The Netherlands; (3) Radboud University Medical Centre, Nijmegen, The Netherlands.

O-12 ORTHOGONALISATION METHOD FOR ROBUSTNESS IMPROVEMENT OF INLINE NIR APPLICATIONS Jordane Lallemand (1), Jean Guilment (2), Perrine Dubuc (2), Sylvie Roussel (1) Ondalys, Clapiers, France; (2) Arkema, Serquigny, France.

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JUNE, 6-10, 2016. BARCELONA, SPAIN

15:45-16.05 FLASH PRESENTATIONS AUDITORIUM Chair: Ricard Boqué A NOVEL MULTIVARIATE METHOD FOR SELECTION IMMUNOLOGICAL CELLS WITH MULTICOLOUR FLOW CYTOMETRY Rita Folcarelli, Jeroen Jansen, Lutgarde Buydens. Radboud University, Nijmegen, The Netherlands

OF

SAMPLING CALIBRATION SETS: OPTIMAL SIZE, SAMPLES AND METHODS Leonardo Ramírez-López (1), Antoine Stevens (2). (1) BLT, Fawil, Switzerland; (2) UCL, Louvain-La-Neuve, Belgium MORE RELIABLE MODELS BY CORRECTING VARIATION Mike Koeman, Jeroen Jansen, Lutgarde Buydens. Radboud University, Nijmegen, The Netherlands.

FOR

INDIVIDUAL

VISUAL STEERING IN MULTIVARIATE EXPLORATORY DATA ANALYSIS Roberto Theron (1), José Camacho (2). (1) University of Salamanca, Salamanca, Spain; (2) University of Granada, Granada, Spain MULTIVARIATE DATA ANALYSIS TO REAL-TIME MONITORING OF DISTILLATION PROCESSES BY NEAR-INFRARED SPECTROSCOPY Rodrigo Rocha De Oliveira (1), Ricardo Pedroza (2), Kássio De Lima (2), Adriano Sousa (2), Alcides Da Silva (2), Anna De Juan (1). (1) Universitat de Barcelona, Barcelona, Spain; (2) UFRN, Natal, Brazil. LATENT-VARIABLE MODEL INVERSION AND DESIGN OF EXPERIMENTS IN THE LATENT SPACE: A COMPARISON ORIENTED TO PROCESS/ PRODUCT DESIGN Daniel Palací-López (1), Pierantonio Facco (2), Massimiliano Barolo (2), Alberto Ferrer (1). (1) Universitat Politècnica de València, València, Spain; (2) Università di Padova, Padova PD, Italy.

16:05- 17:00 COFFEE BREAK AND POSTER SESSIONS AGORA ROOM • Theory and method development (P-001 - P-038) • DOE, SPC and PAT (P-040 - P-063)

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program 17:00-18:00 ORAL SESSIONS: DOE, SPC AND PAT AUDITORIUM Chair: Riccardo Leardi O-13 EXPERIMENTAL DESIGN CONSIDERATIONS FOR MODEL TRAINING WITH MANY CONFOUNDERS: VARIANCE IN THE COURSE OF THE MODELING PROCESS Claudia Beleites (1), Valeria Tafintseva (2), Christoph Krafft (3), Jürgen Popp (3), Achim Kohler (2). (1) Chemometric Consulting and Leibniz Institute of Photonic Technology Jena, Wölfersheim, Germany; (2) Norwegian University of Life Sciences, Ås, Norway; (3) Leibniz Institute of Photonic Technology Jena, Jena, Germany.

O-14 FAULT DIAGNOSIS: CONTRIBUTION PLOTS VS oMEDA

Marta Fuentes-García, José Camacho, Gabriel Maciá-Fernández. CITIC - ETS Ingenierías Informática y de Telecomunicación, University of Granada, Granada, Spain. O-15 MULTIVARIATE STATISTICAL PROCESS CONTROL FOR THE CONTINUOUS MANUFACTURING OF SOLID ORAL DOSAGE FORMS Salvador García-Muñoz, Zhenqi Shi, Joshua Hanson Eli Lilly and Company, Indianapolis, USA

O-16

A STATISTICAL PROCESS CONTROL FRAMEWORK TO ASSESS HIGH- THROUGHPUT ANALYTICAL INSTRUMENTATION Lorenzo Vega-Montoto. Idaho National Laboratory, Idaho Falls, USA 18:00-18:15 SPONSOR SESSION WHAT’S HOT? EIGENVECTOR UNIVERSITY AND GETTING MODELS ONLINE Barry M. Wise, Ph.D. President, Eigenvector Research, Inc.

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JUNE, 6-10, 2016. BARCELONA, SPAIN

Scientific Program WEDNESDAY 8th // VENUE: World Trade Center 08:30 REGISTRATION OPEN AUDITORIUM 09:00-09:45 KEYNOTE SESSION AUDITORIUM K3 - MULTICOLOUR FLOW CYTOMETRY: OMICS ON THE SINGLE CELL LEVEL, THE NEXT BIG CHALLENGE IN CHEMOMETRICS Jeroen Jansen (Radboud University Nijmegen, The Netherlands) Chair: Age Smilde 09:30-10:30 ORAL SESSIONS: OMICS AND FORENSICS AUDITORIUM Chair: Age Smilde O-17 PENALIZED CANONICAL CORRELATION: CONNECTING THE MICROBIOME WITH DIARY DATA J.J. de Rooi (1), J. Thorsen (2), S. Nørgaard (2), J. Stokholm (2), K. Bønnelykke (2), H. Bisgaard (2), A. Smilde (1). (1)Biosystems Data Analysis Group, University of Amsterdam, The Netherlands. (2)Copenhagen Prospective Studies on Asthma in Childhood, Health Sciences, University of Copenhagen, Denmark.

O-18

DYNAMIC ELEMENTARY MODE MODELLING OF NON-STEADY STATE FLUX DATA Abel Folch-Fortuny (1), Bas Teusink (2), Henk A.l. Kiers (3), Huub C.j. Hoefsloot (4), Age K. Smilde (4), Alberto Ferrer (1). (1) Universitat Politècnica de València, Valencia, Spain; (2) Free University of Amsterdam, Amsterdam, The Netherlands; (3) University of Groningen, Groningen, The Netherlands; (4) University of Amsterdam, Amsterdam, Netherlands.

O-19 ANALYZING UNBALANCED MULTIFACTORIAL EXPERIMENTS WITH ASCA AND APCA: APPLICATION IN METABOLOMICS Bernadette Govaerts (1), Michel Thiel(2). (1) Université Catholique de Louvain, Louvain-La-Neuve, Belgium; Pharmaceutica, Beerse, Belgium.

(2)

Janssen

O-20 IDENTIFICATION OF FORGERY ON WRITING DOCUMENTS BY INK

ANALYSIS USING VISIBLE SPECTROSCOPY AND MCR-ALS Jez Braga (1), Verônica Silva (1), Jorge Zacca (2), Bruno Trindade (2), Marcio Talhavini (2). (1) Universiy of Brasília, Brasília, Brazil; (2) Brazilian Federal Police, Brasília, Brazil. 10:30-11:00 COFFEE BREAK AND POSTER SESSION AGORA ROOM • Omics and forensics (P-064 - P-093) • Food and sensory analysis (P-094 - P-135)

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program 11:00-11:45 PLENARY SESSION AUDITORIUM PL03 - TOPOLOGICAL INSIGHT INTO CHEMICAL DATA: A GENTLE INTRODUCTION Beata Walczak (Uniwersytet Slaski Katowicach, Poland) Chair: Peter Harrington

11:45- 12:45 ORAL SESSIONS: OMICS AND FORENSICS Chair: Peter Harrington O-21 EXTENDING THE APPLICATION OF REGULARIZED MANOVA TO THE ANALYSIS OF MULTI-FACTOR MASS SPECTROMETRY METABOLOMICS DATA Jasper Engel, Ulf Sommer, Mark Viant. University of Birmingham, Birmingham, United Kingdom

O-22

LIKELIHOOD RATIO MODELS SUPPORTED BY CHEMOMETRIC TOOLS – RECENT MODELS OVERVIEW Grzegorz Zadora (1), Agnieszka Martyna (2), Aleksandra Michalska (1), Patryk Wlasiuk (2). (1) Institute of Forensic Research, Krakow, Poland; (2) Faculty of Chemistry, Jagiellonian University in Krakow, Krakow, Poland.

O-23

A PAIRWISE LOG-RATIO METHOD FOR THE IDENTIFICATION OF BIOMARKERS Jan Walach (1), Peter Filzmoser (1), Karel Hron (2), Beata Walczak (3). (1) Vienna University of Technology, Vienna, Australia; (2) Palacky University, Olomouc, República Checa; (3) University of Silesia, Katowice, Poland.

O-24

NEW INSIGHTS IN AUTHENTICATION IDENTIFICATION OF EDIBLE OILS BASED ON METABOLOMICS AND CHEMOMETRICS Liangxiao Zhang, Peiwu Li. Oil Crops Research Institute, Chinese Academy of Agricultural Sciences, Wuhan, China

12:45-13:00 SPONSOR SESSION AUDITORIUM AN INTRODUCTION TO THE WIDER WORLD OF SCHOLARLY PUBLISHING AND ITS MANY OPPORTUNITIES R. G. Newell Elsevier B.V., Radarweg 29, 1043 NX, Amsterdam, The Netherlands

13:05-14:15 FINGER LUNCH PORT VELL ROOM

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JUNE, 6-10, 2016. BARCELONA, SPAIN

14:15-14:45 KEYNOTE SESSION AUDITORIUM K4 - HYPERSPECTRAL IMAGE ANALYSIS. WHERE ARE WE AND WHERE SHOULD WE GO? José M. Amigo (Kobenhavns Universitet, Denmark) Chair: Federico Marini 14:45-15:45 ORAL SESSIONS: SPECTROSCOPIC AND IMAGE ANALYSIS AUDITORIUM Chair: Federico Marini O-25 PROCESSING AND ANALYSING NANOSCOPY IMAGING DATA Cyril Ruckebusch(1), Siewert Hugelier (1), Olivier Devos (1), Michel Sliwa (1), Peter Dedecker (2), Johan De Rooi (3), Paul Eilers (3). (1) Universite de Lille, Lille, France; (2) KU Leuven, Leuven, Belgium; (3) Erasmus MC, Rotterdam, The Netherlands.

O-26

COMPARISON OF MULTIVARIATE METHODS ON RAMAN IMAGES OF PLANT CELL WALLS Batirtze Prats Mateu, Notburga Gierlinger. Boku, Vienna, Austria

O-27 MOLECULAR MONITORING OF BIOMEDICAL SAMPLES BY RAMAN IMAGING AND CHEMOMETRICS Mónica Marro, Pablo Loza-Alvarez. ICFO-Institut de Ciències Fotòniques, Castelldefels, Spain

O-28

DETECTION OF COUNTERFEITED PHARMACEUTICAL TABLETS WITH NEAR INFRARED SPECTROSCOPY AND CHEMOMETRICS Klara Degardin, Yves Roggo. F. Hoffmann-La Roche, Kaiseraugst, Switzerland

15:45-16:05 FLASH PRESENTATIONS AUDITORIUM Chair: Joaquim Jaumot DEVELOPMENT OF DIFFERENT EXTRACTION METHODS OF PHENOLIC COMPOUNDS FROM RICE (ORYZA SATIVA) GRAINS Widiastuti Setyaningsih (1), Miguel Palma (2), Carmelo García Barroso (2). (1) Gadjah Mada University, Yogyakarta, Indonesia; (2) Universidad de Cadiz, Puerto Real, Spain. COMPREHENSIVE LCXLC-MS DATA RESOLUTION USING MCR-ALS Meritxell Navarro-Reig (1), Joaquim Jaumot (1), Teris Van Beek (2), Gabriel Vivó Truyols (3), Peter J. Schoenmakers (3), Romà Tauler (1). (1) IDAEA-CSIC, Barcelona, Spain; (2) Wageningen University, Wageningen, Netherlands; (3) Universiteit van Amsterdam, Amsterdam, The Netherlands.

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program EXPLORATORY ANALYSIS AND IDENTIFICATION OF PARAMETERS RELATED TO THE ORGANOLEPTIC QUALITY OF CALÇOTS (ALLIUM CEPA L.) USING MULTIVARIATE METHODS Estela Simón Nicó (1), Manel Alcalà Bernàrdez (1), Joan Casals Missio (2), Joan Simó Cruanyes (2). (1) Universitat Autònoma de Barcelona, Barcelona, Spain; (2) Universitat Politècnica de Catalunya, Barcelona, Spain. TOWARDS SINGLE-CELL OMICS WITH NOVEL DATA FUSION METHODS FOR FLOW CYTOMETRY DATA Gerjen Tinnevelt, Lutgarde Buydens, Jeroen Jansen. Radboud University, Nijmegen, The Netherlands OPTIMIZATION AND VALIDATION OF AN ALTERNATIVE PROCEDURE FOR THE UNTARGETED LC-MS DATA ANALYSIS Núria Dalmau Solà, Carmen Bedia, Romà Tauler. IDAEA-CSIC, Barcelona, Spain 16:05-16:50 COFFEE BREAK & POSTER SESSION AGORA ROOM • Omics and forensics (P-064 - P-093) • Food and sensory analysis (P-094 - P-135) 16:50-17:50 ORAL SESSIONS: SPECTROSCOPIC AND IMAGE ANALYSIS AUDITORIUM Chair: Joaquim Jaumot O-29 PROCESSING LARGE TOF-SIMS DATASETS FOR THE STUDY OF SURFACE SEGREGATION OF POLYMER ADDITIVES Gustavo Ferraz Trindade, Marie-Laure Abel, John F. Watts. University of Surrey, Guildford, United Kingdom

O-30

ENSEMBLE MONTE CARLO VARIABLE METABOLITE IDENTIFICATION IN NMR DATASETS Carlos Esquerre, Aoife A. Gowen, Colm P. O’Donnell. University College Dublin, Dublin, Ireland

SELECTION

FOR

O-31

ACCURATE ANISOTROPY MAPPING OF PERYLENE OBTAINED AFTER RAYLEIGH SCATTERING CORRECTION Yannick Casamayou-Boucau, Alan Ryder. National Univerity of Ireland Galway, Galway, Ireland

O-32

A GEOSTATISTICAL APPROACH FOR EVALUATING PREDICTION MAPS FROM HYPERSPECTRAL IMAGES Ana Herrero-Langreo (1), B. Tisseyre (2), Nathalie Gorretta (1), Maroua Nouri (1), Ryad Bendoula (1), Jean-Michel Roger (1). (1) UMR-ITAP, Irstea., Montpellier, France; (2)UMR ITAP, Montpellier, Montpellier, France.

22

JUNE, 6-10, 2016. BARCELONA, SPAIN

17:50 AWARD & DISTINGUISHED SESSION AUDITORIUM Best young chemometrician award Chairs: Richard Newell (Elsevier) and Romà Tauler (Chemometrics and Intelligent laboratory Systems) Distinguished award Chairs: Lutgarde Buydens and Ricard Boqué (CAC permanent committee) 20:00 CONFERENCE DINNER La Gavina Restaurant Plaça Pau Vila, 1, 08039 Barcelona

THURSDAY 9th // VENUE: World Trade Center 08:30 REGISTRATION OPEN AUDITORIUM

09:00-09:30 KEYNOTE SESSION AUDITORIUM K5 - MULTIVARIATE CURVE RESOLUTION-ALTERNATING LEAST SQUARES ANALYSIS OF HIGH RESOLUTION LIQUID CHROMATOGRAPHY-MASS SPECTROMETRY DATA Sarah C. Rutan (Virginia Commonwealth University, USA) Chair: Beata Walczak

09:30-10:30 ORAL SESSIONS: ENVIRONMENTAL AND SEPARATION AUDITORIUM Chair: Beata Walczak

O-33

NON-PARAMETRIC STATISTICS TO ASSESS EXPOSURE TO DEPLOYED MILITARY PERSONNEL TO PAHs AND PCDDs/PCDFs Philip Hopke (1), Timothy Mallon (2), Mark Utell (3). (1) Clarkson University, Potsdam, USA; (2) Uniformed Services University of the Health Sciences, Bethesda, USA; (3) University of Rochester Medical Center, Rochester, USA.

O-34

BAYESIAN SPATIAL MULTIVARIATE RECEPTOR MODELING FOR MULTI-SITE MULTI-POLLUTANT DATA Eun Sug Park (1), Inyoung Kim (2), Shuman Tan (1), Clifford Spiegelman (3). (1) Texas A&M Transportation Institute , College Station, USA; (2)Department of Statistics, Virginia Tech University, Blacksburg, USA; (3) Department of Statistics, Texas A&M University, College Station, USA.

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program O-35 RELIABILITY ON THE PERFORMANCE IN GAS CHROMATOGRAPHY EQUIPMENTS: LIFETIME OF LINERS María Leticia Oca, María Cruz Ortiz, Luis Antonio Sarabia. University of Burgos, Burgos, Spain

O-36 RECEPTOR MODELING OF ENVIRONMENTAL AEROSOL DATA

USING MLPCA-MCR-ALS Yahya Izadmanesh (1), Claudio A. Belis (2), Roma Tauler (3), Jahan B. Ghasemi(1) (1), Faculty of Chemistry, K. N. Toosi University of Technology, Tehran, Iran (2) European Commission – Joint Research Centre, Institute for Environment and Sustainability. Ispra, Italy. (3) Institute of Environmental Assessment and Water Research, Spanish Council for Scientific Research (CSIC), Barcelona, Spain 10:30-11:00 COFFEE BREAK AND POSTER SESSION AGORA ROOM • Environmental and separation analysis (P-136 - P-158) • Spectroscopic and image analysis (P-160 - P-211) 11:00-11:45 PLENARY SESSION AUDITORIUM PL04 - UNCOMMON PENALTIES FOR COMMON PROBLEMS Paul Eilers (Erasmus University Medical Center, The Netherlands) Chair: Jean-Michel Roger 11:45- 13:00 ORAL SESSIONS: SPECTROSCOPIC AND IMAGE ANALYSIS AUDITORIUM Chair: Jean- Michel Roger O-37 EXPLORING BACTERIA STRAINS WITH RAMAN SPECTROSCOPY AND TOPOLOGICAL DATA ANALYSIS Ludovic Duponchel. University of Lille, Villeneuve d’Ascq, France

O-38

OBJECTIVE STRUCTURAL ANALYSIS OF MULTICOMPONENT AMYLOID SYSTEMS BY CHEMOMETRICS SAXS DATA DECOMPOSITION Fatima Herranz (1), Minna Groenning (2), Andreas Van Maarschalkerweerd (2), Romà Tauler (3), Bente Vestergaard (2), Pau Bernadó (1). (1) Centre Biochimie Structurale, Montpellier, France; (2) University of Copenhagen, Copenhagen, Denmark; (3) IDAEA-CSIC, Barcelona, Spain

O-39 CLASSIFICATION PROBLEM BY SPARSE PLSDA: CLASSIFICATION

OF MICROORGANISMS SUCH AS MOULDS, YEASTS, BACTERIA AND POLLEN USING FTIR SPECTROSCOPY Valeria Tafintseva, Boris Zimmermann, Volha Shapaval, Achim Kohler Norwegian University of Life Sciences, Aas, Norway

24

JUNE, 6-10, 2016. BARCELONA, SPAIN

O-40 SPECTRA ALIGNMENT CHARACTERIZATION AND CORRECTION IN GAS-CHROMATOGRAPHY – ION MOBILITY SPECTROMETRY Sergio Oller Moreno (1), Jordi Fonollosa (1), Juan-Manuel Jiménez Soto (1), Rocío Garrido Delgado (2), Lourdes Arce (2), Antonio Pardo (3), Santiago Marco (1). (1) Institute for Bioengineering of Catalonia, Barcelona, Spain; (2) Universidad de Córdoba, Córdoba, Spain; (3) Universitat de Barcelona, Barcelona, Spain

O-41 ON-LINE OUTLIERS/REDUNDANCY FILTERING AND SEMISUPERVISED INCREMENTAL CALIBRATION MODELING IN MELAMINE RESIN PRODUCTION USING FT-NIR SPECTRA Carlos Cernuda (1), Edwin Lughofer (1), Thomas Reischer (2), Wolfgang Kantner (2), Marcin Pawliczek (3), Markus Brandstetter (3). (1) Johannes Kepler University Linz, Linz, Austria; (2 MetaDynea Austria GmbH, Krems, Austria; (3) RECENDT GmbH, Linz, Austria. 13:00-14:15 FINGER LUNCH PORT VELL ROOM 14:15-14:45 KEYNOTE SESSION AUDITORIUM K6 - MULTIVARIATE BIG DATA ANALYSIS AND ITS APPLICATION TO THE INTERNET José Camacho (Universidad de Granada, Spain) Chair: Peter Wentzell 14:45-15:45 ORAL SESSIONS: THEORY AND METHOD DEVELOPMENT AUDITORIUM Chair: Peter Wentzell O-42 INTERPRETING MULTIWAY PLS MODELS VARIABLES RELEVANCE Marina Cocchi, Mario Li Vigni. University of Modena Reggio Emilia, Modena, Italy

IN

TERMS

OF

O-43 A NOVEL MULTI-BLOCK VARIABLE INFLUENCE ON ORTHOGONAL PROJECTIONS (THE MULTI-BLOCK VIOP) FOR A SHARPER DATA INTERPRETATION IN O2PLS AND OnPLS MULTIVARIATE MODELS Beatriz Galindo-Prieto (1), Paul Geladi (2), Johan Trygg (1). (1) Umeå University, Umeå, Sweden; (2) Forest Biomaterials and Technology, Swedish University of Agricultural Sciences, Umeå, Sweden. O-44 NON-LINEAR MULTI-WAY MODELING Federico Marini. University of Rome La Sapienza, Rome, Italy O-45 ASPECTS OF MULTIWAY CALIBRATION IN BIOANALYTICAL CHEMISTRY Hai-Long Wu. Hunan University, Changsha, China

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program 15:45-16:05 FLASH PRESENTATIONS AUDITORIUM Chair: Joan Ferré IMPLEMENTATION OF IMAGE PROCESSING AS SPATIAL CONSTRAINTS IN MCR-ALS OF HYPERSPECTRAL IMAGES Siewert Hugelier (1), Olivier Devos (1), Cyril Ruckebusch (1), Anna De Juan (2). (1) Université de Lille, Lille, France; (2) Universitat de Barcelona, Barcelona, Spain. QUANTIFICATION OF LIGNOCELLULOSIC COMPONENTS IN PRETREATED WOOD USING FT-IR IMAGING AND MULTIVARIATE IMAGE REGRESSION (MIR) FOR EVALUATION OF WOOD RECALCITRANCE AT MICROSCOPIC SCALE Juan Araya, Juanita Freer, Cristian Arévalo, Rosario Del P. Castillo. University of Concepcion, Concepción, Chile DATA FUSION OF HYPERSPECTRAL IMAGES FOR A BETTER COMPREHENSION OF BIOLOGICAL TISSUE ANALIZED BY MCR-ALS METHOD Sara Piqueras (1), Marcel Maeder(3), C. Beleites(4), C. Krafft(4), J. Popp(4), C. Bedia(2), Romà Tauler(2), Anna de Juan(1) (1)Chemometrics group. Universitat de Barcelona. (2)IDAEA-CSIC. Jordi Girona, 18. Barcelona, Spain. (3)Dept. Chemistry. The University of Newcastle. Newcastle (Australia). (4)Leibniz Institute of Photonic Technology, Jena, Germany. STANDARDIZATION PROCEDURE USING MATHEMATICALLY MIXED NIR SPECTRA AS TRANSFER SAMPLES FOR DETERMINATION OF FUEL QUALITY PARAMETERS Neirivaldo Cavalcante Da Silva (1), Cláudia Jéssica Da Silva Cavalcanti (1), Fernanda Araújo Honorato (1), Maria Fernanda Pimentel (1), José Manuel Amigo (2). (1) Federal University of Pernambuco, Recife, Brazil; (2) University of Copenhagen, Denmark. MCR-ALS AND BTEM: COMPARATIVE EVALUATION AND POTENTIAL INTEGRATION POINTS Carlo G. Bertinetto (1), Anna De Juan (2). (1) Aalto University, Espoo, Finland; (2) University of Barcelona, Barcelona, Spain. Β-HYDROXY FATTY ACIDS AS ENVIRONMENTAL MARKERS OF GRAM-NEGATIVE STRAINS Alessandra Chiominto (1), Giovanna Tranfo (1), Enrico Paci (1), Anna Maria Marcelloni (1), Emilia Paba (1), Federico Marini (2). (1) INAIL Research, Monte Porzio Catone (Rome), Italy; (2) Sapienza University, Rome, Italy. 16:05-16:50 COFFEE BREAK & POSTER SESSION AGORA ROOM • Environmental and separation analysis (P-136 - P-158) • Spectroscopic and image analysis (P-160 - P-211)

26

JUNE, 6-10, 2016. BARCELONA, SPAIN

16:50-18:00 ORAL SESSIONS: THEORY AND METHOD DEVELOPMENT AUDITORIUM Chair: Marcel Maeder

O-46

PARAMETER-FREE SUPPORT CALIBRATION Peter Harrington. Ohio University, Athens, USA

O-47

VECTOR

MACHINES

HIGH-LEVEL FUSION METHODS TO CLASSIFY ASSOCIATED TO MULTIPLE ANALYTICAL SOURCE Davide Ballabio, Roberto Todeschini. University Miano - Bicocca, Milano, Italy

FOR

SAMPLES

O-48

COMBINING ANOVA WITH POCHEMON FOR PATHOGEN INTERACTION AND DEVELOPMENT Brigitte Geurts (1), Samuel Bertrand (2), Anne Neerincx (1), Jean-Luc Wolfender (3), Simona Cristescu (1), Jeroen Jansen (1), Lutgarde Buydens (1). (1) Radboud University, Nijmegen, The Netherlands; (2) Université de Nantes, Nantes, France; (3) University of Geneva, Geneva, Switzerland.

O-49

THE MANNE-MAEDER CRITERIA AND THE COMPLEMENTARITY THEORY Klaus Neymeyr, Mathias Sawall. University of Rostock, Rostock, Germany 18:00

OPTIONAL SOCIAL ACTIVITIES

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Scientific Program FRIDAY 10th // VENUE: World Trade Center 08:30 REGISTRATION OPEN AUDITORIUM 09:00-09:30 KEYNOTE SESSION AUDITORIUM K7 - CLASS-MODELLING IN FOOD ANALYTICAL CHEMISTRY: WHY IT SHOULD BE OUR PREFERRED CHOICE AND WHY IT IS NOT Paolo Oliveri (Università degli Studi di Genova, Italy) Chair: Marina Cocchi 09:30-10:30 ORAL SESSIONS: FOOD AND SENSORY ANALYSIS AUDITORIUM Chair: Marina Cocchi O-50 CHEMOMETRIC APPROACHES TO INCREASE EFFICIENCY OF NMR SPECTROMETRY IN ANALYSIS OF FOOD PRODUCTS Yulia Monakhova, Bernd Diehl. Spectral service, Cologne, Germany

O-51

QUANTITATIVE MEASUREMENTS OF ISOMERS IN FOOD BY TERAHERTZ SPECTROSCOPY AND CHEMOMETRICS Zhuoyong Zhang, Xin Zhang, Congmin Du, Shaohua Lu. Capital Normal University, Beijing, China

O-52

ROBUSTNESS: A KEY PARAMETER IN THE VALIDATION OF MULTIVARIATE SENSORY REGRESSION MODELS Ewoud Van Velzen (1), Erwin Tareilus (1), Chloie Lam (2), Age Smilde (2), John Van Duynhoven (1), Eduardo Saccenti (2), Doris Jacobs (1). (1) Unilever Vlaardingen, Vlaardingen, The Netherlands; (2) Universiteit van Amsterdam, Amsterdam, The Netherlands. O-53 FAT AND PROTEIN DETERMINATION IN MILK USING Vis/SW-NIR SPECTROSCOPY Anastasiia Melenteva (1), Andrey Bogomolov (2). (1) Samara State Technical University, Samara, Russian Federation; (2) Global Modelling, Aalen, Germany. 10:30-11:00 COFFEE BREAK AGORA ROOM

28

JUNE, 6-10, 2016. BARCELONA, SPAIN

11:00-11:45 PLENARY SESSION AUDITORIUM PL05 - RECENT ADVANCES IN THE ESTIMATION OF MULTIVARIATE/ MULTIWAY ANALYTICAL FIGURES OF MERIT Alejandro Olivieri (Universidad Nacional de Rosario, Argentina) Chair: Lutgarde Buydens 11:45-12:30 ORAL SESSIONS: FOOD AND SENSORY ANALYSIS AUDITORIUM Chair: Lutgarde Buydens

O-54

COMPARING K-NEAREST NEIGHBOUR CLASSIFICATION AND NEURAL NETWORKS FOR DIFFERENTIATION BETWEEN FRESH AND FROZEN/THAWED TUNA USING VIS-NIR SPECTROSCOPY Marlon M. Reis (1), Ekaitz Martinez (2), Eduardo Saitua (2), Raquel Rodriguez (2), Izaskun Perez (2), Idoia Olabarrieta (2). (1) AgResearch, Ruakura Research Centre, Hamilton, New Zealand; (2) AZTI, Derio, Spain. O-55 TAKE YOUR BREATH AWAY: CHEMOMETRICS FOR REAL-TIME BREATH MEASUREMENTS FROM IN-VIVO AROMA-RELEASE STUDIES Ewa Szymanska (1), Phil Brown (1), Aldo Ziere (2), Sara Martins (2), Max Batenburg (2), Frans Harren (1), Lutgarde Buydens (1). (1) Radboud University, Nijmegen, The Netherlands; (2) Unilever, Vlaardingen, Netherlands.

O-56

QUANTIFICATION OF CASEIN IN MILK BY ENZYMATIC PERTURBATION, FTIR AND MULTIWAY ANALYSIS Andreas Baum (1), Per Waaben Hansen (2), Lars Nørgaard (2), John Sørensen (3), Jørn Dalgaard Mikkelsen (1). (1) Technical University of Denmark, Lyngby, Denmark; (2 FOSS Analytical, Hillerød, Denmark, Denmark; (3) Arla Foods, Videbæk, Denmark.

12:30



BEST POSTER AWARD. CAC Scientific Committee

CLOSING SESSION. Announcement of next CAC host

29

XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

Poster Session TUESDAY 7th THEORY AND METHOD DEVELOPMENT P-001 - P-038 DOE, SPC AND PAT P-040 - P-063

WEDNESDAY 8th OMICS AND FORENSICS P-064 - P-093 FOOD AND SENSORY ANALYSIS P-094 - P-135

THURSDAY 9th ENVIRONMENTAL AND SEPARATION ANALYSIS P-136 - P-158 SPECTROSCOPIC AND IMAGE ANALYSIS P-160 - P-211

30

JUNE, 6-10, 2016. BARCELONA, SPAIN

P-001 OPTIMISATION OF MULTILINEAR GRADIENTS IN SERIALLY COUPLED COLUMNS ASSISTED BY PARETO PLOTS AND GENETIC ALGORITHMS María Celia García-Alvarez-Coque, José Ramón Torres-Lapasió, Tamara Alvarez-Segura University of Valencia, Burjassot, Valencia, Spain P-002 MEASUREMENT OF RESOLUTION FOR HIGLY COMPLEX MUTI-ANALYTE SAMPLES María Celia García-Alvarez-Coque, José Ramón Torres-Lapasió, José Antonio Navarro-Huerta, Tamara Alvarez-Segura University of Valencia, Burjassot, Valencia, Spain P-003 MAXIMISATION OF THE INFORMATION IN CHROMATOGRAPHIC FINGERPRINTS José Ramón Torres-Lapasió, José Antonio Navarro-Huerta, María Celia García-Alvarez-Coque, Tamara Alvarez-Segura University of Valencia, Burjassot, Valencia, Spain P-004 THEORETICAL MODELS AND NEW SPLINE INTERPOLATION TECHNIQUE IN THE MODELING OF HILIC RETENTION BEHAVIOR ON THE EXAMPLE OF OLANZAPINE AND ITS EIGHT IMPURITIES Anja Tumpa (1), Stefan Mišković (2), Zorica Stanimirović (3), Biljana Jančić-Stojanović (1), Mirjana Medenica (1) (1) University of Belgrade - Faculty of Pharmacy, Deparment of Drug Analysis , Belgrade, Serbia; (2) University of Belgrade – Faculty of Mathematics, Department for Computer Science,, Belgrade, Serbia; (3) University of Belgrade – Faculty of Mathematics, Department for Numerical Mathematics and Optimization, Belgrade, Serbia P-005 QUALITY BY DESIGN APPROACH IN THE DEVEOPMENT OF HILIC METHOD FOR THE ANALYSIS OF BILASTINE AND ITS DEGRADATION IMPURITIES Jelena Terzić (1), Igor Popović (1), Anja Tumpa (2), Ana Stajić (2), Biljana Jančić-Stojanović (2) (1) Medicines and Medical Devices Agency of Serbia, Belgrade, Serbia; (2) University of Belgrade – Faculty of Pharmacy, Department of Drug Analysis, Belgrade, Serbia P-006 COMBINATION OF BEADS AND WAVELETS FOR CHROMATOGRAPHIC BASELINE DETRENDING Sergio López-Ureña, José Ramón Torres-Lapasió, María Celia García-Álvarez-Coque, Rosa María Donat-Beneito Universitat de València, Burjassot, València, Spain P-007 MOISTURE CONTENT DETERMINATION OF FREEZE-DRIED PRODUCTS BY NEAR-INFRARED SPECTROSCOPY: A CASE STUDY FOR UNIVERSAL REGRESSION MODEL Matthieu Clavaud (1), Yves Roggo (1), Klara Degardin (1), Philippe Hubert (2), Eric Ziemons (2) (1) F. Hoffmann-La Roche Ltd., CH-4303 Kaiseraugst, Switzerland; (2) University of Liege (ULg), CIRM, Department of Pharmacy, Laboratory of Analytical Chemistry, Liege, Belgium

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XVI CHEMOMETRICS IN ANALYTICAL CHEMISTRY

P-008 VIBRATIONAL CIRCULAR DICHROISM (VCD) AND LEAST SQUARE ESTIMATION (LSE) APPLIED TO BUBONIUM GRAVEOLENS ESSENTIAL OIL Mohammed El Amin Said Aix Marseille university, Marseille, France P-009 THE  COLUMN-WISE K-FOLD (CKF) ALGORITHM FOR  FAST AND EFFICIENT PCA CROSSVALIDATION Edoardo Saccenti (1), José Camacho (2) (1) Wageningen University, Wageningen, Netherlands; (2) University of Granada, Granada, Spain P-010 APPLICATION OF THE EXPONENTIALLY MODIFIED GAUSSIAN (EMG) FUNCTION TO THE MULTIVARIATE CURVE RESOLUTION OF HIGHLY ASYMMETRIC VOLTAMMOGRAMS Núria Serrano, Santiago Cavanillas, José Manuel Díaz-Cruz, Cristina Ariño, Miquel Esteban Universitat de Barcelona, Barcelona, Spain P-011 COMPARISON OF PERFORMANCE OF MULTILINEAR MCR-ALS, PARAFAC1 AND PARAFAC2 IN THE ANALYSIS OF COMPREHENSIVE TWO DIMENTIONAL GAS CHROMATORGPHY-MASS SPECTROMETRY (GCXGC-MS) DATA Yahya Izadmanesh (1), Elba Garreta (2), Roma Tauler (2), Jahan B. Ghasemi (1) (1) K. N. Toosi University of Technology, Tehran, Islamic Republic of Iran; (2) Institute of Environmental Assessment and Water Research, Spanish Council for Scientific Research (CSIC), Barcelona, Spain P-012 STATISTICALLY CORRELATED SENSOR SELECTION UNDER ADVERSE CONDITIONS Adam Knapp, Kevin Johnson U.S. Naval Research Laboratory, Washington, DC, United States P-013 ON THE SET OF FEASIBLE SOLUTIONS IN CHEMICAL KINETICS Henning Schröder, Klaus Neymeyr, Mathias Sawall University of Rostock, Department of Mathematics, Rostock, Germany P-014 AUTOMATIC BASELINE SUBTRACTION, PEAK DETECTION AND QUANTIFICATION OF COMPLEX CHROMATOGRAM José Ramón Torres-Lapasió, José Antonio Navarro-Huerta, Sergio López-Ureña, María Celia García-Álvarez-Coque University of Valencia, Burjassot, Valencia, Spain P-015 DEVELOPMENT OF MULTIPLE SELF ORGANIZING MAPS FOR CLASSIFICATION PROBLEMS Sila Kittiwatchana (1), Chanida Krongchai (2), Sujittra Funsueb (1), Jaroon Jakmunee (1) (1) Chiang Mai University, Chiang Mai, Thailand; (2) Chiang Mai University, Chiang Mai, Thailand

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JUNE, 6-10, 2016. BARCELONA, SPAIN

P-016 DISCRIMINANT ANALYSIS IS AN INAPPROPRIATE METHOD OF AUTHENTICATION Oxana Rodionova, Alexey Pomerantsev ICP RAS, Moscow, Russian Federation P-017 SELECTIVITY-RELAXED CLASSICAL LEAST SQUARES CALIBRATION AND SELECTIVITY MEASURES John Kalivas (1), Joan Ferré (2), Alister Tencate (1) (1) Idaho State University, Pocatello, Spain; (2) Universitat Rovira i Virgili, Tarragona, Spain P-018 OUTLIER DETECTION USING BOOTSTRAP ESTIMATES Sulawan Kaowphong, Chanida Krongchai, Sila Kittiwachana Chiang Mai University, Chiang Mai, Thailand P-019 STATISTICS ANALYSIS ON THE CONDUCTANCE OF SINGLE MOLECULAR WIRES WITH LOG BIN SIZE Ya-Hao Wang (1), Xiao-Shun Zhou (2), Jian-Feng Li (1) (1) Xiamen University, Xiamen, China; (2) Zhejiang Normal University, Jinhua, China P-020 PROBABILISTIC SIMCA – A CLASSIFICATION TOOL THAT INCORPORATES MEASUREMENT UNCERTAINTY INFORMATION Ivana Stanimirova Institute of Chemistry, University of Silesia, Katowice, Poland P-021 REGULARIZED MANOVA (RMANOVA) IN UNTARGETED METABOLOMICS Jasper Engel (1), Lionel Blanchet (2), Beata Walczak (3), Lutgarde Buydens (4) (1) University of Birmingham, Birmingham, United Kingdom; (2) Maastricht University Medical Centre, Maastricht, Netherlands; (3) The University of Silesia, Katowice, Poland; (4) Radboud University Nijmegen, Nijmegen, Netherlands P-022 NON PARAMETRIC STATISTICAL CONTROL: THE CONTENT OF BIOGENIC AMINIES IN SPANISH WINES  María Elena Meléndez (1), María Cruz Ortiz (2), Luis Antonio Sarabia (2) (1) Estación Enológica, Haro, Logroño, Spain; (2) University of Burgos, Burgos, Spain P-023 USING CHEMOMETRIC METHODS FOR RESOLUTION OF MULTI-FREQUENCY EDDY CURRENT DATA FOR RELIABLE DIAGNOSTIC OF CONDUCTIVE MATERIALS Alexander Egorov (1), Sergey Kucheryavskiy (2), Victor Polyakov (1) (1) Altai State University, Barnal, Russian Federation; (2) Aalborg University, Esbjerg, Denmark

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P-024 ENHANCING MODEL INTERPRETATION BY THE SELECTION OF APPROPRIATE PREPROCESSING Jan Gerretzen (1), Ewa Szymańska (1), Jacob Bart (2), Tony Davies (2), Henk-Jan Van Manen (2), Edwin Van Den Heuvel (3), Jeroen Jansen (1), Lutgarde Buydens (1) (1) Radboud University, Institute for Molecules and Materials, Nijmegen, Netherlands; (2) AkzoNobel, Supply Chain, Research and Development, Deventer, Netherlands; (3) Eindhoven University of Technology, Eindhoven, Netherlands P-025 WEIGHT RANDOMIZATION TEST VS. CROSS-VALIDATION TO SELECT THE OPTIMAL NUMBER OF COMPONENTS IN PLS: TWO APPLICATIONS Jan Gerretzen (1), Ewa Szymańska (1), Lutgarde Buydens (1), Nelson Lee Afanador (2), Lionel Blanchet (3) , Thanh Tran (1) (1) Radboud University, Institute for Molecules and Materials, Nijmegen, Netherlands; (2) Center for Mathematical Sciences, Merck, Sharp & Dome, West Point, United States; (3) Maastricht University Medical Center, Maastricht, Netherlands P-026 WEIGHT RANDOMIZATION TEST FOR THE SELECTION OF THE NUMBER OF LATENT VARIABLES IN PLS MODELS Thanh Tran (1), Ewa Szymańska (2), Jan Gerretzen (2), Lutgarde Buydens (2), Nelson Lee Afanador (1), Lionel Blanchet (3) (1) Merck, Sharp & Dohme, Oss, Netherlands; (2) Radboud University, Nijmegen, Netherlands; (3) Maastricht University Medical Center, Maastricht, Netherlands P-027 A NOVEL MULTIVARIATE METHOD FOR SELECTION OF IMMUNOLOGICAL CELLS WITH MULTICOLOUR FLOW CYTOMETRY Rita Folcarelli, Jeroen Jansen, Lutgarde Buydens Radboud University, Nijmegen, Netherlands P-028 ESTIMATING THE NUMBER OF PCS AND DETECTING OUTLIERS BASED ON THE STABILITY INFORMATION OF PCA MODEL USING ANGLE DISTRIBUTION OF LOADING SUBSPACES (ADLS) Lutgarde Buydens (1), Ya_juan Liu (1), Thanh Tran (1), Jeroen Jansen (1), Geert Postma (1), Hai-Long Wu (2) (1) Radboud University, Nijmgen, Belgium; (2) Hunan Univerity, Changsha, China P-029 TOWARDS BETTER COMPARING VARIABLE SELECTION METHODS IN NEAR INFRARED SPECTROSCOPY Yonghuan Yun, Baichuan Deng, Yizeng Liang Central South University, Changsha, China

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P-030 MISSING DATA IMPUTATION (MDI) TOOLBOX FOR MATLAB Abel Folch-Fortuny (1), Francisco Arteaga (2), Alberto Ferrer (1) (1) Universitat Politècnica de València, Valencia, Spain; (2) Universidad Católica de Valencia San Vicente Mártir, Valencia, Spain P-031 MORE RELIABLE MODELS BY CORRECTING FOR INDIVIDUAL VARIATION Mike Koeman, Jeroen Jansen, Lutgarde Buydens Radboud University, Nijmegen, Netherlands P-032 ENSEMBLING REGRESSION AND CLASSIFICATION FOR PREDICTING PROPORTIONS OF COMPLEX BLENDS IN FOOD PRODUCTS Beatriz Carrasco (1), Elena Montañés (2), José Ramón Quevedo (2) (1) Blendhub Corp., San Ginés, Murcia, Spain; (2) Artificial Intelligence Center. Universidad de Oviedo, Gijón, Spain P-033 SAMPLING CALIBRATION SETS: OPTIMAL SIZE, SAMPLES AND METHODS Leonardo Ramirez-Lopez (1), Antoine Stevens (2) (1) BLT, Fawil, Switzerland; (2) UCL, Louvainla-euve, Belgium P-034 MULTIVARIATE ANALYSIS BASED ON HS-SPME/GC-MS FINGERPRINT AND VOLATILE COMPOSITION FOR THE CHARACTERIZATION OF EXHALED HUMAN BREATH Maira Possas Abreu (1), Emilie Descours (2), Farbord Ghassemi (1), Lionel Rousseau (1), Nadine Vallet (2), Gaelle Lissorgues (1) (1) ESIEE, Noisy le Grand, France; (2) ISIPCA, Versailles, France P-035 TRANSFER OF CALIBRATION MODELS BETWEEN DIFFERENT ANALYTICAL METHODS IN LATENT VARIABLE SPACE Dmitry Kirsanov, Vitaly Panchuk, Ekaterina Oleneva, Maria Khaydukova, Andrey Legin Saint-Petersburg State University, St. Petersburg, Russian Federation P-036 GENERATING DATA AUGMENTED SPECTROSCOPIC DATA ENHANCEMENT Konstantia Georgouli, Jesus Martinez Del Rincon, Anastasios Koidis Queen’s University Belfast, Belfast, United Kingdom

FOR

PERFORMANCE

P-037 COMPARISON OF O2PLS-VIP WITH I-PLS AND OTHER VARIABLE SELECTION METHODS. Beatriz Galindo-Prieto (1), Johan Trygg (1), Paul Geladi (2) (1) Umeå University, Umeå, Sweden; (2) Swedish University of Agricultural Sciences, Umeå, Sweden

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P-038 ACHIEVING ACCURATE REPRODUCIBLE RESULTS AND COMPUTATIONAL CHALLENGES IN LARGE SCALE UNTARGETED METABOLOMIC STUDIES Alberto Pasamontes, Amy Harms, Thomas Hakemeier, Slavik Koval, Anne-Charlotte Dubbelman, Michael Van Vliet Leiden University, Leiden, Netherlands P-040 NEAR INFRARED ANALYSIS OF A PHARMACEUTICAL PRODUCT WITH TENDENCY TO SEGREGATION: IMPROVEMENT OF SAMPLE REPRESENTATIVENESS  Vanessa Cárdenas Espita (1), Judit Brassier Font (1), Manel Alcalà Bernárdez (1), Marcelo Blanco Romia (1), Josep Maria González Bosch (2) (1) Universiat Atònoma de Barcelona, Cerdanyola del Vallès, Spain; (2) Grupo Menarini España, Badalona, Spain P-041 VISUAL STEERING IN MULTIVARIATE EXPLORATORY DATA ANALYSIS Roberto Theron (1), José Camacho (2) (1) University of Salamanca, Salamanca, Spain; (2) University of Granada, Granada, Spain P-042 MULTIVARIATE DATA ANALYSIS TO REAL-TIME MONITORING OF DISTILLATION PROCESSES BY NEAR-INFRARED SPECTROSCOPY Rodrigo Rocha De Oliveira (1), Ricardo Pedroza (2), Kássio De Lima (2), Adriano Sousa (2), Alcides Da Silva (2), Anna De Juan (1) (1) UB, Barcelona, Spain; (2) UFRN, Natal, Brazil P-043 EXTENDED ITERATIVE OPTIMIZATION TECHNIQUE (EIOT) FOR MIXTURE COMPOSITION ESTIMATION IN MOVING POWDERS Zhenqi Shi, Salvador García Muñoz Eli Lilly and Company, Indianapolis, United States P-044 A PORTABLE AND LOW-COST NEAR-INFRARED SPECTROSCOPY (NIR) SPECTROMETER THAT SAFEGUARDS THE SOLID PHARMACEUTICAL INDUSTRY Dong Sun, Manel Alcalà Bernardez, Marcel Blanco Romía Universitat Autònoma de Barcelona, Barcelona, Spain P-045 MULTIVARIATE CONTROL CHARTS BASED ON NEAR INFRARED SPECTROSCOPY FOR MONITORING TRANSESTERIFICATION REACTIONS FOR BIODIESEL PRODUCTION Rafaella Sales (1), Raffaele Vitale (2), Suzana Lima (3), Maria Fernanda Pimentel (1), Luiz Stragevitch (1), Alberto Ferrer (2) (1) Universidade Federal de Pernambuco, Recife, Brazil; (2) Universitat Politècnica de València, Valencia, Spain; (3) Instituto Federal de Pernambuco, Recife, Brazil

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P-046 LATENT-VARIABLE MODEL INVERSION AND DESIGN OF EXPERIMENTS IN THE LATENT SPACE: A COMPARISON ORIENTED TO PROCESS/PRODUCT DESIGN Daniel Palací-López (1), Pierantonio Facco (2), Massimiliano Barolo (2), Alberto Ferrer (1) (1) Universitat Politècnica de València, Valencia, Spain; (2) Università di Padova, Padova PD, Italy P-047 NEW INSIGHTS IN THE ULTRASONIC EXTRACTION OF ARSENIC FROM SOILS AND SEDIMENTS USING DESIGN OF EXPERIMENTS Rodrigo Pérez, Elianna Castillo Universidad Nacional de Colombia, Bogotá, Colombia P-048 VISUALIZATION OF THE PARETO-OPTIMAL FRONT VIA PARALLEL COORDINATES PLOT FOR INTERPRETING RESULTS OF EXPERIMENTAL DESIGNS FOR MIXTURES Irene Pérez, M. Cruz Ortiz, Luis A. Sarabia, M. Sagrario Sánchez University of Burgos, Burgos, Spain P-049 D-OPTIMAL EXPERIMENTAL DESIGN METHODOLOGY IN THE DETERMINATION OF BIOGENIC AMINES IN FISH BY HPLC-FLD Ana Herrero, Silvia Sanllorente, Celia Reguera, Luis Antonio Sarabia, Maria Cruz Ortiz University of Burgos, Burgos, Spain P-050 CALIBRATION TRANSFER OF NEAR-INFRARED MODELS: ADDITIVE PLS MODELS DEMONSTRATED WITH TWO INDUSTRIAL CASE STUDIES Pekka Luoma (1), Birgit Malli (2), Thomas Natschläger (2), Marcin Pawliczek (1), Markus Brandstetter (1) (1) RECENDT GmbH, Linz, Austria; (2) SCCH GmbH, Hagenberg, Austria P-051 MODEL LIFE-CYCLE MANAGEMENT FOR COMPLEX PAT-SYSTEMS BASED ON NIRSPECTROSCOPY Marcin Pawliczek (1), Birgit Malli (2), Thomas Natschläger (2), Thomas Reischer (3), Wolfgang Kantner (3) , Markus Brandstetter (1) (1) RECENDT - Research Center for Non-Destructive Testing GmbH, Linz, Austria; (2) Software Competence Center Hagenberg GmbH, Hagenberg, Austria; (3) Metadynea Austria GmbH, Krems, Austria P-052 OPTIMIZATION OF HS-SPME TO QUANTIFY VICINAL DIKETONES IN BEER BASED ON AN OPTIMAL DESIGN OF EXPERIMENTS Ana Cristina Pereira (1), João Leça (1), Ana Leal (1), Marco Reis (2), José Carlos Marques (1) (1) University of Madeira, Funchal, Portugal; (2) University of Coimbra, Coimbra, Portugal

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P-053 DEFINITIVE SCREENING DESIGN APPLIED TO THE OPTIMIZATION OF SOLID-PHASE MICROEXTRACTION FOR VOLATILE FATTY ACIDS ANALYSIS IN WINES Ana Cristina Pereira (1), Pedro Rodrigues (1), João Leça (1), José C. Marques (1), Marco Reis (2) (1) University of Madeira, Funchal, Portugal; (2) University of Coimbra, Coimbra, Portugal P-054 OPTIMIZATION OF A QUECHERS-BASED METHOD FOR THE DETERMINATION OF SOTOLON IN FORTIFIED WINES USING FULL FACTORY DESIGN Ana Isabel Freitas, João Micael Leça, Vanda Pereira, Ana Cristina Pereira, José Carlos Marques University of Madeira, Funchal, Portugal P-055 MULTIVARIATE OPTIMIZATION OF THE SYNTHESIS OF POLYMERIC MICROPARTICLES OF NUTRIENT CARRIERS TO PLANTS Junior Olair Chagas (1), José Messias Gomes (1), Isabela Cristina Matos Cunha (1), Nathalie Ferreira Silva De Melo (2), Gilmare Antônia Da Silva (1), Fabiana Aparecida Lobo (1) (1) Universidade Federal de Preto, Ouro Preto-MG, Brazil; (2) Universidade de Campinas, CampinasSP, Brazil P-056 DEVELOPMENT OF METHODOLOGY FOR THE DIGESTION OF METALLIC CATION CARRIERS POLYMERIC MICROPARTICLES BY MEANS OF MULTIVARIATE EXPERIMENTAL DESIGNS Junior Olair Chagas, Isabela Cristina Matos Cunha, Gilmare Antonia Da Silva, Fabiana Aparecida Lobo Universidade Federal de Ouro Preto, Ouro Preto-MG, Brazil P-057 PRACTICAL IMPLEMENTATION OF MULTIVARIATE STATISTICAL PROCESS CONTROL FOR MONITORING OF THE WATER INTAKE PROCESS AT THE BARCELONA DWTP Stefan Platikanov (1), David Baquero (2), Susana González (2), Jose Luis Cortina (2), Jordi Martin (3), Roma Tauler (1) (1) IDAEA-CSIC, Barcelona, Spain; (2) CETAQUA Water Technological Center, Cornellà de Llobregat, Spain; (3) Aigües de Barcelona (AGBAR) Laboratory, Barcelona, Spain P-058 CALIBRATION TRANSFER IN PORTABLE NIR INSTRUMENTS FOR QUALITY CONTROL OF POLYMORPHS IN PHARMACEUTICAL RAW MATERIALS Vitor Silva, Jailson Silva, Claudete Pereira Federal University of Pernambuco, Recife, Brazil P-059 CORRELATION OF ATR-FTIR TO EDS TO DETERMINE THE PRECISION OF A NOVEL FILMTHICKNESS PAT FOR MEDICAL DEVICES Ta Hou, B. Andre Weinstock Teleflex, Inc., Cambridge, MA, United States

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P-060 IN-DEPTH UNDERSTANDING OF AN API SYNTHESIS: TECHNOLOGIES AND CHEMOMETRICS TO SUPPORT CONTINUOUS IMPROVEMENT AND INNOVATION Francisca F Gouveia (1), Jesper P Rahbek (2), Asmus R Mortensen (2), Mette T Pedersen (2), Pedro G Felizardo (1), Rasmus Bro (3) (1) 4TuneEngineering Ltd., Lisbon, Portugal; (2) H. Lundbeck A/S, Nykoebing Sj., Denmark; (3) University of Copenhagen, Copenhagen, Denmark P-061 ORTHOGONALISATION METHOD FOR ROBUSTNESS IMPROVEMENT OF INLINE NIR APPLICATIONS Lallemand Jordane (1), Guilment Jean (2), Dubuc Perrine (2), Montagnier Safia (2), Roussel Sylvie (1) (1) Ondalys, Clapiers, France; (2) Arkema, Serquigny, France P-062 KERNEL PARTIAL LEAST SQUARES REGRESSION COUPLED TO PSEUDO-SAMPLE PROJECTION FOR THE ANALYSIS OF MIXTURE DESIGNS OF EXPERIMENTS Harmen H.m. Kerkenaar (1), Raffaele Vitale (2), Daniel Palací-López (2), Geert J. Postma (1), Lutgarde M.c. Buydens (1), Alberto Ferrer (2) (1) Radboud University Nijmegen, Institute for Molecules and Materials, Analytical Chemistry, Nijmegen, Netherlands; (2) Departamento de Estadística e Investigación Operativa Aplicadas y Calidad, Universitat Politècnica de València, Valencia, Spain P-064 CERTIFICATION OF A NEW REFERENCE MATERIAL : A UOX GLASS  Crozet Marielle, Rvier Cédric, Roche Claude, Cozzika Théodore, Roudil Danièle CEA, Bagnols-sur-Cèze, France P-065 APPLYING DISTANCE REPRESENTATION WITHIN THE LIKELIHOOD RATIO FRAMEWORK FOR REPORTING THE EVIDENTIAL VALUE OF INFRARED AND RAMAN SPECTRA Agnieszka Martyna (1), Grzegorz Zadora (2), Tereza Neocleous (3), Aleksandra Michalska (2), Nema Dean (3) (1) Faculty of Chemistry, Jagiellonian University in Krakow, Krakow, Poland; (2) Institute of Forensic Research in Krakow, Krakow, Poland; (3) School of Mathematics and Statistics, University of Glasgow, Glasgow, United Kingdom P-066 CHEMOMETRIC STRATEGY FOR UNTARGETED 1H NMR METABOLIC PROFILING OF YEAST EXTRACTS USING MCR-ALS Francesc Puig-Castellví (1), Ignacio Alfonso (2), Benjamín Piña (1), Romà Tauler (1) (1) IDAEA-CSIC, Barcelona, Spain; (2) IQAC-CSIC, Barcelona, Spain P-067 LIPIDOMIC PROFILES OF BRAIN, GONADS AND INTESTINAL TRACTS OF ZEBRAFISH (DANIO RERIO) EXPOSED TO CARBON-BASED NANOPARTICLES BY LC-MS AND CHEMOMETRIC ANALYSIS Eva Gorrochategui (1), Sílvia Lacorte (1), Francis L. Martin (2), Romà Tauler (1) (1) Institute of Environmental Assessment and Water Research (IDAEA-CSIC), Barcelona, Spain; (2) Centre for Biophotonics-Lancaster Environment Centre (LEC)- University of Lancaster, Lancaster, United Kingdom

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P-068 MULTIBLOCK CE-MS AND LC-MS METABOLIC PROFILING DATA ANALYSIS Elena Ortiz-Villanueva, Joaquim Jaumot, Romà Tauler IDAEA-CSIC, Barcelona, Spain P-069 EXPERIMENTAL DESIGN FOR DAPHNIA MAGNA METABOLOMICS: AN UNTARGETED GC-MS STUDY Elba Garreta, Bruno Campos, Carlos Barata, Silvia Lacorte, Romà Tauler IDAEA-CSIC, Barcelona, Spain P-070 METHODOLOGY FOR THE COMPARISON OF COMPLEX MALDI-TOF MASS SPECTRA. A CASE OF STUDY: STABILITY OF INFLIXIMAB Raquel Pérez-Robles (1), Luis Cuadros-Rodíguez (1), Santiago Medina-Rodríguez (2), Natalia Navas (1) (1) University of Granada, Granada, Spain; (2) CITIC-UGR, Granada, Spain P-071 DISCRIMINATION AND QUANTIFICATION OF COCAINE AND ADULTERANTS IN SEIZED DRUG SAMPLES BY FTIR AND PLSR Jez Braga (1), Tatiane Grobério (1), Jorge Zacca (2), Márcio Talhavini (2), Élvio Botelho (2) (1) University of Brasília, Brasília, Brazil; (2) Brazilian Federal Police, Brasília, Brazil P-072 CLASSIFICATION APPROACHES IN FORENSICS: DETECTING SEMEN STAINS ON FABRICS Carolina Silva (1), Maria Fernanda Pimentel (1), Jose Manuel Amigo Rubio (2), Ricardo Saldanha Honorato (3), Celio Pasquini (4), André Mariano Batista (5) (1) Federal University of Pernambuco, Recife, Brazil; (2) University of Copenhagen, Copenhagen, Denmark; (3) Department of Federal Police, Recife, Brazil; (4) University of Campinas, Campinas, Brazil; (5) Federal Rural University of Pernambuco, Recife, Brazil P-073 NMR-BASED METABOLOMICS COMBINING MULTIVARIATE CURVERESOLUTION FOR IDENTIFICATION OF BIOMARKERS OF MYOCARDIAL ISCHEMIA Xin Zhang, Zhongfeng Li, Zhuoyong Zhang Capital Normal University, Beijing, China P-074 EVALUATION OF DIRECT AND INDIRECT BIOMARKERS FOR ETHANOL CONSUMPTION FOR FORENSIC PURPOSES - A LIKELIHOOD RATIO APPROACH TO IDENTIFY CHRONIC ALCOHOL MISUSERS Eugenio Alladio (1), Agnieszka Martyna (2), Alberto Salomone (3), Valentina Pirro (4), Marco Vincenti (1), Grzegorz Zadora (5) (1) University of Turin, Torino, Italy; (2) Jagiellonian University, Krakow, Poland; (3) Centro Regionale Antidoping “A. Bertinaria”, Orbassano (Torino), Italy; (4) Purdue University, West Lafayette, IN, United States; (5) Institute of Forensic Research, Krakow, Poland

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P-075 APPLICATION OF MULTIVARIATE STATISTICS AND LIKELIHOOD RATIO TO THE STEROIDAL MODULE OF THE ATHLETE BIOLOGICAL PASSPORT: A PROOF OF CONCEPT STUDY Eugenio Alladio (1), Roberto Caruso (1), Enrico Gerace (2), Eleonora Amante (1), Alberto Salomone (2), Grzegorz Zadora (3), Patryk Wlasiuk (4), Agnieszka Martyna (5), Marco Vincenti (1) (1) University of Turin, Torino, Italy; (2) Centro Regionale Antidoping “A. Bertinaria”, Orbassano (Torino), Italy; (3) University of Silesia, Katowice, Poland; (4) Jagiellonian University, Krakow, Poland; (5) Institute of Forensic Research, Krakow, Poland P-076 TRACING ILLEGAL REMOVAL OF FISCAL MARKERS FROM DIESEL FUEL BASED ON CHROMATOGRAPHIC FINGERPRINTS AND THEIR CHEMOMETRIC MODELING Michal Daszykowski (1), Barbara Krakowska (1), Joanna Orzeł (1), Ivana Stanimirova (1), Miroslaw Sznajder (2), Grzegorz Zaleszczyk (2), Ireneusz Grabowski (2) (1) Institute of Chemistry, The University of Silesia, Katowice, Poland; (2) Customs Laboratory of Customs Chamber in Biala Podlaska, Biala Podlaska, Poland P-077 A BAYESIAN APPROACH FOR DATA ANALYSIS OF CHOMATOGRAPHY – MASS SPECTROMETR Michael Woldegebriel, Gabriel Vivó-Truyols University of Amsterdam, Amsterdam, Netherlands P-078 OPTIMIZATION AND VALIDATION OF AN ALTERNATIVE PROCEDURE FOR THE UNTARGETED LC-MS DATA ANALYSIS Núria Dalmau Solà, Carmen Bedia, Romà Tauler IDAEA-CSIC, Barcelona, Spain P-079 BATCH EFFECT CORRECTION IN HIGH RESOLUTION LCMS USING QUALITY CONTROL SAMPLES AND SUPPORT VECTOR REGRESSION (QC-SVRC) Daniel Sanjuan-Herráez (1), Julia Kuligowski (2), Ángel Sánchez-Illana (2), Máximo Vento (3), Guillermo Quintás (1) (1) Leitat Technological Center, Barcelona, Spain; (2) Neonatal Research Centre, Health Research Institute La Fe, Valencia, Spain; (3) Division of Neonatology, University & Polytechnic Hospital La Fe, Valencia, Spain P-080 UNIVARIATE AND MULTIVARIATE CHEMOMETRICS APPROACHES APPLIED TO LC-QTOFMS BASED TARGETED METABOLOMICS DATA FOR THE IDENTIFICATION OF POTENTIAL BIOMARKERS IN PLASMA IN PEDIATRICS WITH CHRONIC KIDNEY DISEASE Sandra Benito (1), Alicia Sanchez (2), Nora Unceta (1), Jeroen J. Jansen (3), Geert Postma (4), Fernando Andrade (5), Luis Aldamiz-Echevarria (5), Lutgarde M. C. Buydens (6), M. Aranzazu Goicolea (1), Ramon J. Barrio (1) (1) University of the Basque Country (Department of Analytical Chemistry), Vitoria-Gasteiz, Spain; (2) University of the Basque Country (Central Service of Analysis,SGiker), Vitoria-Gasteiz , Spain; (3) Radboud University (Institute for Molecules and Materials, Analytical Chemistry-Chemometrics), Nijmegen, Netherlands; (4) Radboud University(Institute for Molecules and Materials, Analytical Chemistry-Chemometrics), Nijmegen , Netherlands; (5) BioCruces Health Research Institute (Group

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of Metabolism), CIBER de Enfermedades Raras (CIBERER), Barakaldo , Spain; (6) Radboud University (Institute for Molecules and Materials, Analytical Chemistry-Chemometrics), Nijmegen, Netherlands. P-081 MANGANESE: CHANGES IN BRAIN REVEALED BY A COMBINATION OF METALLOMIC AND METABOLOME INVESTIGATION Marianna Lucio, Katharina Neth, Alesia Walker, Bernhard Michalke, Philippe Schmitt Kopplin Helmholtz Zentum Muenchen, Munich, Germany P-082 APPLICATION OF CHEMOMETRIC TOOLS TO THE METABOLOMIC PROFILING OF PATIENTS WITH ASTHMA  Antonio Checa (1), Joaquim Jaumot (2), Héctor Gallart-Ayala (1), Shama Naz (1), Stacey N. Reinke (1), Kjell Alving (3), Craig E. Wheelock (1) (1) Karolinska Institutet, Stockholm, Sweden; (2) IDAEA-CSIC, Barcelona, Spain; (3) Uppsala University, Uppsala, Sweden P-083 USE OF MULTIVARIATE ANALYSIS TO DIFFERENTIATION OF GLASSES AS FORENSIC EVIDENCE BY UV-VIS Karla Leiva (1), Pedro Sáez (2), Leonardo Bustamante (2), José Gárate (2), Francisco Torres (2), Pablo Richter (1), Edwar Fuentes (1) (1) Universidad de Chile, Santiago, Chile; (2) Policia de Investigaciones, Santiago, Chile P-084 MULTIVARIATE DATA ANALYSIS BASED ON TRANSFERRIN GLYCOPEPTIDE LC-MS FINGERPRINTS FOR CLASSIFICATION OF CONGENITAL DISORDERS OF GLYCOSYLATION Albert Barroso Ramos, Estela Giménez López, Fernando Benavente Moreno, José Barbosa Torralbo, Victoria Sanz Nebot University of Barcelona, Barcelona, Spain P-085 ON-LINE SPE-CE-MS COMBINED WITH ADVANCED DATA ANALYSIS TOOLS FOR THE IDENTIFICATION OF HUNTINGTON BIOMARKERS IN MICE PLASMA Fernando Benavente (1), Laura Pont (1), Joaquim Jaumot (2), Roma Tauler (2), Jordi Alberch (3), Silvia Gines (3), Jose Barbosa (1), Victoria Sanz-Nebot (1) (1) Department of Analytical Chemistry, University of Barcelona, Barcelona, Spain; (2) Department of Environmental Chemistry, IDAEA-CSIC, Barcelona, Spain; (3) Departament de Biologia Cel•lular, Immunologia i Neurociències, Universitat de Barcelona, Barcelona, Spain P-086 INVESTIGATION OF HEAT-TREATED CULTIVATION MEDIUM FOR MAMMALIAN CELLS WITH NEAR-INFRARED SPECTROSCOPY Éva Szabó (1), László Párta (2), Dénes Zalai (2), Szilveszter Gergely (1), András Salgó (1) (1) Department of Applied Biotechnology and Food Science, Budapest University of Technology and Economics, Budapest, Hungary; (2) Department of Biotechnology, Gedeon Richter Plc., Budapest, Hungary

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P-087 EXPLORATORY ANALYSIS OF ICP-MS DATA TO EVALUATE THE ORIGIN OF GRANITE HEADSTONES FROM TITANIC GRAVES Chelsi Wicks, Peter Wentzell, Barrie Clarke Dalhousie University, Halifax, Canada P-088 MANGANESE: CHANGES IN BRAIN REVEALED BY A COMBINATION OF METALLOMIC AND METABOLOME INVESTIGATION Marianna Lucio, Katharina Neth, Alesia Walker, Bernhard Michalke, Philippe Schmitt Kopplin Helmholtz Zentrum München, Neuherberg, Germany P-089 ANALYSIS OF DATA FROM NON-TARGETED METABOLOMICS USING DIRECT INFUSION FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY Kirill Smirnov (1), Thomas Lee (2), Thomas Clavel (3), Annemarie Schmidt (3), Ilias Lagkouvardos (3), Alesia Walker (1), Marianna Lucio (1), Bernhard Michalke (1), Philippe Schmitt-Kopplin (1), Richard Fedorak (2), Dirk Haller (3) (1) Helmholtz Zentrum München, Munich, Germany; (2) University of Alberta, Edmonton, Germany; (3) Technische Universität München, Munich, Germany P-090 ERAH: A COMPUTATIONAL TOOL INTEGRATING SPECTRAL DECONVOLUTION AND ALIGNMENT WITH QUANTIFICATION AND IDENTIFICATION OF METABOLITES IN GC-MSBASED METABOLOMICS Xavier Domingo-Almenara (1), Jesus Brezmes (1), Maria Vinaixa (1), Sara Samino (1), Marta Díaz (2), Lourdes Ibáñez (2), Xavier Correig (1), Alexandre Perera (3), Oscar Yanes (1) (1) Universitat Rovira i Virgili, Tarragona, Spain; (2) University of Barcelona, Barcelona, Spain; (3) Universitat Politècnica de Catalunya, Barcelona, Spain P-091 POTENTIAL METABOLOMIC MARKERS IN ORGANIC FARMING OBTAINED USING ASCA AND PLS-DA METHODS. PLUM FRUIT: A CASE STUDY Francisco Julián Cuevas, Gema Pereira-Caro, María José Ruiz-Moreno, Jose Manuel MorenoRojas IFAPA, Córdoba, Andalucía, Spain P-092 CARSPLS FOR PREDICTING BASIC NITROGEN AND AROMATICS CONTENTS IN CRUDE OILS USING LDI(+)FT-ICR MS Luciana Assis Terra (1), Paulo Roberto Filgueiras (1), Lílian Valadares Tose (2), Wanderson Romão (3) , Eustáquio Vinicius Ribeiro De Castro (2), Lise Mirela Da Silva Lopes De Oliveira (4), Júlio César Magalhães Dias (4), Boniek Gontijo Vaz (5), Ronei Jesus Poppi (1) (1) Unicamp, Campinas/SP, Brazil; (2) UFES, Vitória-ES, Brazil; (3) UFES/IFES, Vitória/Vilavelha-ES, Brazil; (4) Petrobras, Rio de Janeiro - RJ, Brazil; (5) UFG, Goiás-Goiania, Brazil

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P-093 TOWARDS SINGLE-CELL OMICS WITH NOVEL DATA FUSION METHODS FOR FLOW CYTOMETRY DATA Gerjen Tinnevelt, Lutgarde Buydens, Jeroen Jansen Radboud University, Nijmegen, Netherlands P-094 APPLICATION OF RAPID ANALYTICAL METHODS AND MULTIVARIATE DATA ANALYSIS FOR EVALUATING COLOR, TEXTURE AND FLAVOUR STABILITY OF YOGURT​ Monica Casale, Bahar Aliakbarian, Lucia Bagnasco, Patrizia Perego, Riccardo Leardi University of Genoa, Genoa, Italy P-095 ASSESMENT OF THE TASTE – MASKING EFFICIENCY OF SWEETENERS IN PHARMACEUTICAL SAMPLES BY ELECTRONIC TONGUE BASED ON VARIOUS CHEMOMETRIC TOOLS Małgorzata Wesoły, Patrycja Ciosek. Warsaw University of Technology, Warsaw, Poland P-096 A RAPID METHOD TO DETERMINE QUALITY ATTRIBUTES OF TOMATO PRODUCTS Dong Sun (1), Jordi Cruz Sanchez (2), Joan Casals Missio (3), Joan Simó (3), Josep Sabate Reboll (4), Manel Alcalà Bernardez (1) (1) Universitat Autònoma de Barcelona, Barcelona, Spain; (2) Escola Universitària Salesiana de Sarrià , Barcelona, Spain; (3) Fundació Miquel Agustí, Sabadell, Spain; (4) Universitat Politècnica de Catalunya, Castelldefels, Spain P-097 GRAPES TO WINE: FINDING CONTRIBUTORS TO WINE STYLE WITH MULTIBLOCK ANALYSIS Leigh Schmidtke, Katje Šuklje, Guillaume Antalick, Campbell Meeks, John Blackman, Alain Deloire National Wine and Grape Industry Centre, Charles Sturt University, Wagga Wagga, Australia P-098 QUANTIFICATION OF POLYCYCLIC AROMATIC HYDROCARBONS IN PAPRIKA SAMPLES BY MEANS OF HPLC-FLD IN COMBINATION WITH MRC-ALS  Olga Monago Maraña (1), Rocío Laura Pérez (2), Graciela Escandar (2), Arsenio Muñoz De La Peña Castrillo (1), Teresa Galeano Díaz (1) (1) University of Extremadura, Badajoz, Spain; (2) Universidad Nacional de Rosario, Rosario, Argentina P-099 FISHER RATIO AND SENSORIAL ANALYSIS TO IDENTIFY GCXGC IMPORTANT VARIABLES RELATED TO CHOCOLATE FLAVOR Luciana Fontes De Oliveira, Soraia Cristina Gonzaga Neves Braga, Fabio Augusto, Ronei Jesus Poppi University of Campinas, Campinas, Brazil P-100 DETECTION OF ROASTED COFFEE ADULTERATION BY MEANS OF SYNCHRONOUS FLUORESCENCE SPECTROSCOPY WITH MULTIVATIATE DATA ANALYSIS   Anna Dankowska, Andzelika Kotwica. Poznań Univrsity of Economics, Poznań, Poland

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P-101 EXPLORATORY ANALYSIS AND IDENTIFICATION OF PARAMETERS RELATED TO THE ORGANOLEPTIC QUALITY OF CALÇOTS (ALLIUM CEPA L.) USING MULTIVARIATE METHODS  Estela Simón Nicó (1), Manel Alcalà Bernàrdez (1), Joan Casals Missio (2), Joan Simó Cruanyes (2) (1) Universitat Autònoma de Barcelona, Barcelona, Spain; (2) Universitat Politècnica de Catalunya, Barcelona, Spain P-102 DETERMINATION OF BIOACTIVE COMPOSITION AND PROPERTIES OF RED CABBAGE EXTRACTS BY INFRARED SPECTROSCOPY AND CHEMOMETRIC METHODS Isadora Oliveira, Jussara Roque, Mariza Maia, Reinaldo Teófilo, Paulo Stringheta Universidade Federal de Viçosa, Rio Paranaíba, Brazil P-103 UNEQUIVOCAL IDENTIFICATION AND QUANTIFICATION OF BISPHENOL-A IN A MIGRATION TEST FROM FOOD POLYCARBONATE CONTAINERS USING FLUORESCENCE SPECTROSCOPY AND PARAFAC María Laura Spagnoulo (1), Federico Marini (1), Luis Antonio Sarabia (2), María Cruz Ortiz (2) (1) University of Rome La Sapienza , Rome, Italy; (2) University of Burgos, Burgos, Spain P-104 SREENING METHODS FOR TESTING THE MIGRATION OF FORMALDEHYDE FROM MELAMINE KITCHENWARE USING MULTIVARIATE CALIBRATION Zaida Cabello, Luis Antonio Sarabia, María Cruz Ortiz. University of Burgos, Burgos, Spain P-105 DEVELOPMET OF DIFFERENT EXTRACTION METHODS OF PHENOLIC COMPOUNDS FROM RICE (ORYZA SATIVA) GRAINS Widiastuti Setyaningsih (1), Miguel Palma (2), Carmelo García Barroso (2) (1) Gadjah Mada University, Yogyakarta, Indonesia; (2) Universidad de Cadiz, Puerto Real, Spain. P-106 SYNTHESIS AND CHARACTERIZATION OF CARBOXY METHYL CELLULOSE (CMC) FROM SNAKE FRUIT ( SALACA EDULIS REINW ) “PONDOH SUPER” KERNEL Sri Anggrahini, Djagal Wiseso Marseno, Agus Setiyoko, Amalia Wahyuningtyas. Universitas Gadjah Mada, Yogyakarta, Indonesia P-107 PANDAN LEAVES EXTRACT (PANDANOUS AMARYLLIFOLIUS ROXB.) AS NATURAL ANTIOXIDANT IN RED PALM AND SOYBEAN OIL DURING ACCELERATED STORAGE Andriati Ningrum. Gadjah Mada University, Yogyakarta, Indonesia P-108 ANTIOXIDANTS OF BEVERAGE PRODUCT FROM MANDARIN BY-PRODUCT Maria Del Cisne Guamán Balcázar (1), Mishell Ludeña (1), Jimmy Maldonado (1), Widiastuti Setyaningsih (2) (1) Universidad Técnica Particular de Loja, Loja, Ecuador; (2) Gadjah Mada University, Yogyakarta, Indonesia

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P-109 CHARACTERIZATION AND CLASSIFICATION OF NATURAL PRODUCTS AND PHARMACEUTICALS WITH CHEMOMETRIC TECHNIQUES USING LC-HRMS METABOLOMIC AND POLYPHENOLIC FINGERPRINTING Míriam Hidalgo, Sergio Barbosa, Oscar Núñez, Javier Saurina, Santiago Hernández-Cassou, Lluís Puignou University of Barcelona, Barcelona, Spain P-110 LC-HRMS TARGETED AND UNTERGETED APPROACHES IN THE CHARACTERIZATION AND CLASSIFICATION OF VEGETABLE OILS Daria Filatova, Oscar Núñez, Javier Saurina, Encarnación Moyano University of Barcelona, Barcelona, Spain P-111 NIR DETECTION OF FOREIGN TRACES IN POWDER FOODS. AN APROACH INDEPENDENT FROM THE SPECTRAL EQUIPMENT Teresa Cuadrado (1), Pilar Barreiro Elorza (2), Lourdes Lleó García (2), Facundo Ruiz (1), Pablo Delgado Sánchez (1) (1) Universidad Autónoma de San Luis Potosí (UASLP), San Luis Potosí, Mexico; (2) Universidad Politécnica de Madrid, Madrid, Spain P-112 CHEMOMETRICS AND UNTARGETED METABOLITE PROFILING OF DIFFERENT BEER BRAND Ewa Szymanska (1), Anouk Suppers (1), Mark Schoot (1), Elisabeth Koussissi (2), Eric Brouwer (2), Lutgarde Buydens (1) (1) Radoud University, Nijmegen, Netherlands; (2) Heineken, Zouterwoude, Netherlands P-113 SPECTROSCOPIC FINGERPRINT OF PALE BEERS LINKED TO SENSORY ANALYSIS AND CONSUMERS PREFERENCES Nicola Cavallini (1), Marina Cocchi (1), Rasmus Bro (2), Helena Da Silva Friis (2), Francesco Savorani (3) (1) Università degli Studi di Modena e Reggio Emilia, Modena, Italy; (2) University of Copenhagen, Copenhagen, Denmark; (3) Politecnico di Torino, Torino, Italy P-114 DETERMINATION OF ALLURA RED DYE IN HARD CANDIES BY USING DIGITAL IMAGES OBTAINED WITH A CELL PHONE CAMERA AND N-PLS Bruno Botelho, Kele Dantas, Marcelo Sena Universidade Federal de Minas Gerais, Belo Horizonte, Brazil P-115 PLS-REGRESSION AND ROC CURVES ON LIPID FINGERPRINTING DATA TO SET DETECTION THRESHOLDS OF OIL ADULTERATION  Alba Tres (1), Francesc Guardiola (1), Rafael Codony (1), Agustí Romero (2), Josep Caixach (3), Stefania Vichi (1) (1) Universitat de Barcelona, Barcelona, Spain; (2) IRTA, Constantí, Spain; (3) CSIC, Barcelona, Spain P-116 APPLICATION OF FLUORESCENCE AND MULTIVARIATE CALIBRATION FOR SCREENING ANTIOXIDANT PROPERTIES OF APPLE JUICES Katarzyna Włodarska, Katarzyna Pawlak-Lemańska, Ewa Sikorska Poznań University of Economics and Business, Poznań, Poland

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P-117 DIFFERENTIATION OF SPIRIT BEVERAGE FROM AGAVE BY SOME VOLATILE COMPOUNDS USING GC-FID, DISCRIMINANT AND PCA ANALYSIS Jacobo Rodriguez-Campos (1), Sandra Daniela Bravo (1), Yadira Lugo-Melchor (1), Antonio EscobedoReyes (1), Miguel Cedeño (2), Francisco Soltero (2) (1) Centro de Investigación y Asistencia en Tecnología y Diseño del Estado de Jalisco A. C, Guadalajara, Mexico; (2) Cámara Nacional de la Industria Tequilera, Guadalajara, Mexico P-118 DISCRIMINATION OF CORSICAN HONEYS BY FTIR SPECTROSCOPY AND CHEMOMETRICS Le Dréau Yveline (1), Yang Ying (2), Costa Jean (2), Paolini Julien (2), Dupuy Nathalie (1) (1) Aix Marseille Université, Marseille, France; (2) Université de Corse, Corte, France P-119 DETECTION OF OFF-ODORS IN WINES BY INFRARED SPECTROSCOPY C.a. Teixeira Dos Santos (1), Ricardo N.m.j. Páscoa (1), Nuria Pérez-Del-Notario (2), J.m. GonzálezSáiz (2), Consuelo Pizarro (2), João A. Lopes (3) (1) Faculty of Pharmacy - University of Porto, Porto, Portugal; (2) Department of Chemistry - University of La Rioja, Logroño, Spain; (3) Faculty of Pharmacy - University of Lisboa, Lisboa, Portugal P-120 THE USE OF A “DUMMY” CLASS WHEN PERFORMING (PSEUDO) TWO CLASS MULTIVARIATE CLASSIFICATIONS  Ana María Jiménez-Carvelo, Luis Cuadros-Rodríguez, Antonio González-Casado, Estefanía PérezCastaño, Cristina Ruíz-Samblás, Lucía Valverde-Som University of Granada, Granada, Spain P-121 MODELING AND PREDICTING SECOND AND THIRD-ORDER FLUORESCENCE SPECTROSCOPY DATA AS A NOVEL QUALITY CONTROL STRATEGY ON MAYONNAISE Silvana Mariela Azcarate (1), Carla Teglia (2), Milagros Montemurro (2), Gabriel Siano (2), Jose Manuel Camiña (1), Hector Goicoechea (2) (1) UNLPam-INCITAP-CONICET, SANTA ROSA, Argentina; (2) UNL-CONICET, SANTA FE, Argentina P-122 INVESTIGATION OF SYNERGETIC ANTIOXIDANT EFFECTS AMONG FOUR HERBAL EXTRACTS Linqi Liu, Chenxi Zhao, Xiangxue Fu, Xiangyu Tan, Lei Ren Department of Bioengineering and Environmental Science, Changsha University, Changsha, China P-123 EXTERNAL CAVITY-QUANTUM CASCADE LASER (EC-QCL) SPECTROSCOPY AND CHEMOMETRICS FOR PROTEIN ANALYSIS IN COW’S MILK Julia Kuligowski (1), Andreas Schwaighofer (1), Mirta Raquel Alcaráz (2), Máximo Vento (3), Bernhard Lendl (1) (1) Vienna University of Technology, Vienna, Austria; (2) Universidad Nacional del Litoral, Santa Fe, Argentina; (3) University & Polytechnic Hospital La Fe, Valencia, Spain

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P-124 RAMAN-FT AND NIR SPECTROSCOPY DATA FUSION FOR DETECTING FOOD FRAUD USING MULTIVARIATE QUALITATIVE ANALYSIS M. Pilar Callao, Cristina Marquez, Itziar Ruisanchez Rovira i Virgli Universty, Tarragna, Spain P-125 QUALITATIVE MULTIVARIATE ANALYSIS. THE USE OF PROBABILITY OF DETECTION (POD) CURVES M. Pilar Callao (1), Carina Gondim (2), Roberto Gonçalves (2), Scheila V. C. Souza (2), Itziar Ruisanchez (1) (1) Rovira i Virgili University, Tarragona, Spain; (2) Federal University of Minas Gerais , Belo Horizonte, Brazil P-126 DETECTION OF COMMON ADULTERANTS IN RAW MILK BY MID-INFRARED SPECTROSCOPY AND ONE-CLASS AND MULTICLASS STRATEGIES Itziar Ruisanchez (1), Carina S. Gondim (2), Roberto Gonçalves (2), Scheila V. C. Souza (2), M. Pilar Callao (1) (1) Rovira i Virgili University, Tarragona, Spain; (2) Federal University of Minas Gerais, Belo Horizonte, Brazil P-127 A CHEMOMETRIC PCR MODELLING STRATEGY FOR MONITORING THE GENERATION OF TOXIC ALDEHYDIC LIPID OXIDATION PRODUCTS IN FRYING MEDIA DURING SIMULATED SHALLOW-FRYING EPISODES Martin Grootveld (1), Sarah Moumtaz (2), Kerry Grootveld (1), Devki Parmar (1), Benita Percival (1), Kavita Desai (1), Richard Ohurogo (1), Pim Jansson (1), Victor Ruiz-Rodado (1) (1) De Montfort University, Leicester, United Kingdom; (2) De Montf, Leicester, United Kingdom P-128 APPLICATION OF INDEPENDENT COMPONENTS ANALYSIS ON GC-MS DATA TO STUDY THE AROMATIC PROFILE OF LEBANESE SYRAH WINE DURING FERMENTATION Azzi Samar (1), Estephan Nathalie (1), Ouaini Naim (1), Rutledge Douglas (2) (1) USEK, Kaslik, Lebanon; (2) AgroParisTech, Paris, France P-129 RANDOMIZED BLOCKED DESIGN APPLIED FOR THE MULTICRITERIA OPTIMIZATION OF HEADSPACE TRAP EXTRACTION OF FURAN AND FURFURAL FROM SPONGE CAKE Mayela Cepeda Vázquez, David Blumenthal, Valérie Camel, Barbara Rega. AgroParisTech-Inra-Université Paris Saclay, Massy, France P-130 DETECTION OF COCOA COUNTERFEIT IN ROUTINE QUALITY CONTROL WITH A PORTABLE NIR ANALYZER (VISUM PALM) Laura Rodriguez Turienzo (1), Miriam Hidalgo Serrano (2), Sergi Fluvià Sabio (1), María Parra Borderías (1) , Anna De Juan Capdevila (2), Alejandro Rosales (1) (1) IRIS - Innovació i Recerca Industrial i Sostenible, Castelldefels (Barcelona), Spain; (2) Grup de Quimiometria, Facultat de Química, Universitat de Barcelona, Barcelona, Spain

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P-131 PREDICTION OF WINE SENSORY DESCRIPTORS USING INSTRUMENTAL DATA FUSION Alba Valls, Eva Borràs, Ricard Boqué, Joan Ferré, Montserrat Mestres, Laura Aceña, Olga Busto Universitat Rovira i Virgili, Tarragona, Spain P-132 GEOGRAPHICAL TRACEABILITY OF MOROCCAN ARGAN OILS ACCORDING TO ITS CHEMICAL FINGERPRINTING (FATTY ACID PROFILE, TOCOPHEROLS AND STEROLS COMPOSITION) AND CHEMOMETRIC ANALYSIS Mourad Kharbach (1), Yvan Vander Hyden (1), Aziz Bouklouze (2) (1) VUB, Brussel, Belgium; (2) FMPR, Rabat, Morocco P-133 FREE CHOICE PROFILE TO EVALUATE SENSORY ATTRIBUTES OF HONEY IN COMPETITION Silane Flor De Liz Da Silva Leal (1), Maria Brígida Dos Santos Scholz (2), Cíntia Sorane Good Kitzberger (2), Ana Flávia Oliveira (1) (1) Universidade Tecnológica do Paraná, Londrina, Brazil; (2) IAPAR- Instituto Agronômico do Paraná, Londrina, Brazil P-134 FUNCTIONAL PROPERTIES AND SENSORY ATTRIBUTES OF MODERN ARABICA COFFEE CULTIVAR Cíntia Sorane Good Kitzberger (1), Maria Brígida Dos Santos Scholz (1), Marta De Toledo Benassi (2) (1) IAPAR - Instituto Agronômico do Paraná, Londrina, Brazil; (2) Universidade Estadual de Londrina, Londrina, Brazil P-135 COMPREHENSIVE LCXLC-MS DATA RESOLUTION USING MCR-ALS Meritxell Navarro-Reig (1), Joaquim Jaumot (1), Teris Van Beek (2), Gabriel Vivó-Truyols (3), Peter J. Schoenmakers (3), Romà Tauler (1) (1) IDAEA-CSIC, Barcelona, Spain; (2) Wageningen University, Wageningen, Netherlands; (3) Universiteit van Amsterdam, Amsterdm, Netherlands P-136 EFFECT OF ADDING VARIABLES ON EXTENTS OF ROTATIONAL AMBIGUITY USING DISPLACEMENT METHOD IN POSITIVE MATRIX FACTORIZATION SOLUTIONS Philip Hopke, Fereshteh Emami Clarkson University, Posdam, United States P-137 LIQUID CHROMATOGRAPHY WITH MULTIVARIATE DETECTION AND CHEMOMETRIC DATA PROCESSING: A BASIS FOR GREEN-ANALYTICAL METHODS Rocío Pellegrino Vidal, Maira Carabajal, Gabriela Ibañez, Juan Arancibia, Graciela Escandar Universidad Nacional de Rosario, Rosario, Argentina P-138 VARIABLE RECOGNITION FROM UV-VIS CHROMATOGRAMS OBTAINED BY LIQUID CHROMATOGRAPHY AND APPLICATION TO TRYPSIN DIGESTS CLASSIFICATION Guillermo Ramis-Ramos, Enrique J. Carrasco-Correa, Clara Burgos-Simón, Miriam Beneito-Cambra University of Valencia, Burassot, Valencia, Spain

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P-139 DEVELOPMENT OF LOCAL PARTIAL LEAST SQUARES MODELS FOR CHROMATOGRAPHIC RETENTION PREDICTION OF PEPTIDES Jan Andries (1), Mohammad Goodarzi (2), Yvan Vander Heyden (2) (1) Avans Hogeschool, Breda, Netherlands; (2) Vrije Universiteit Brussel, Brussel, Belgium P-140 EVALUATION OF SEASONAL VARIATION IN UPLC FINGERPRINTS OF CHRYSOBALANUS ICACO L. (CHRYSOBALANACEAE) BY CHEMOMETRICS ASSOCIATED TO SOIL CHEMICAL ANALYSIS Nádia Elígia Nunes Pinto Paracampo (1), Orivan Maria Marques Teixeira (2), Ronei Jesus Poppi (1), José Alberto Fracassi Da Silva (1) (1) State University of Campinas, Campinas, Brazil; (2) Embrapa Eastern Amazon, Belém, Brazil P-141 THE USE OF CHEMOMETRICS TO STUDY INDOLE ALKALOIDS FROM PSYCHOTRIA NEMOROSA:  EXTRACTION AND FRACTIONATION OPTIMIZATION BASED ON METABOLITE’S PROFILING Klein-Júnior Luiz Carlos (1), Viaene Johan (2), Salton Juliana (1), Koetz M.m. (1), Gasper A.l. (3), Henriques A.t. (1), Vander Heyden Yvan (1) (1) Laboratory of Pharmacognosy and Quality Control of Phytomedicines, Faculty of Pharmacy, Universidade Federal do Rio Grande do Sul - UFRGS, Porto Alegre, Rio Grande do Sul, Brazil; (2) Vrije Universiteit Brussel, Brusssels, Belgium; (3) Herbarium Dr. Roberto Miguel Klein, Department of Natural Sciences, Universidade Regional de Blumenau - FURB, Blumenau, Brazil P-142 SIMILARITY PARAMETERS TO DISCRIMINATE AND CLASSIFY HERBAL MEDICINES Johan Viaene (1), Goedele Alaerts (1), Bieke Dejaegher (2), Yvan Vander Heyden (1) (1) Vrije Universiteit Brussel, Brussels, Belgium; (2) Universite Libre de Bruxelles, Brussels, Belgium P-143 IMPACT OF UV RADIATION AND URBAN ATMOSPHERICS AEROSOLS IN PAINT DOSIMETERS USING MICRO-RAMAN AND PRINCIPAL COMPONENT ANALYSIS Agustín Herrera, Davide Ballabio, Roberto Todeschini, Natalia Navas, Carolina Cardell University, Granada, Spain P-144 COMPARATIVE STUDY OF DIFFERENT THIRD-ORDER DATA GENERATION APPROACHES Mirta Alcaraz, Milagros Montemurro, Gabriel Siano, Maria Julia Culzoni, Héctor Goicoechea Universidad Nacional del Litoral, Santa Fe, Argentina P-145 THIRD ORDER MULTIVARIATE CALIBRATION APPLIED TO THE QUANTITATION OF AZINPHOSMETHYL IN FRUITS BY EXCITATION-EMISSION-KINETIC MEASUREMENTS Milagros Montemurro, Gabriel Siano, María Julia Culzoni, Héctor Goicoechea Unversidad Nacional del Litoral, SANTA FE, Argentina

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P-146 THE USE OF CHEMOMETRICS TO STUDY INDOLE ALKALOIDS FROM PSYCHOTRIA NEMOROSA:  INDICATION OF PEAKS RELATED TO THE INHIBITION OF BUTYRYLCHOLINESTERASE AND MONOAMINE OXIDASE-A Luiz Klein-Junior (1), Johan Viaene (2), Juliana Salton (1), André Luis De Gasper (3), Amélia Teresinha Henriques (1), Yvan Vander Heyden (2) (1) Universidade Federal do Rio Grande do Sul, Porto Alegre, Brazil; (2) Vrije Univeristeit Brussel, Brussels, Belgium; (3) Univesidade Regional de Blumenau, Blumenau, Brazil P-147 MONITORING CHANGES IN ORGANIC MATTER DURING AN ULTRAFILTRATION STAGE AT A DRINKING WATER TREATMENT PLANT USING FLUORESCENCE SPECTROSCOPY AND PARAFAC Marc Vera (1), Mercè Granados (2), Jose Luis Beltran (2), Oriol Gibert (1), Jose Luis Cortina (1) (1) Universitat Politècnica de Catalunya, Barcelona, Spain; (2) Universitat de Barcelona, Barcelona, Spain P-148 ASSESSMENT OF BIOLOGICAL WASTEWATER TREATMENT SYSTEMS BY PROTOZOA AND METAZOA MONITORING AND CHEMOMETRICS ANALYSIS  António Luís Pereira Do Amaral (1), Cristiano Da Silva Leal (2), Ana Isabel Vaz (2), Joana Carvalho Vieira (2), Andreia Quinteiro (2), Maria De Lourdes Costa (3), Luís Miguel Castro (4) (1) CEB - Centre of Biological Engineering, Universidade do Minho, Braga, Portugal; (2) Instituto Politécnico de Coimbra, Instituto Superior de Engenharia de Coimbra, Coimbra, Portugal; (3) CERNAS - Center of Studies on Natural Resources, Environment and Society, Instituto Politécnico de Coimbra, Coimbra, Portugal; (4) GERST/ CIEPQPF – Faculty of Sciences and Technology, Universidade de Coimbra , Coimbra, Portugal P-149 PHOTODEGRADATION PROFILE OF MYCOPHENOLIC ACID AT DIFFERENT STRESSING CONDITIONS BY MULTIVARIATE CURVE RESOLUTION OF SPECTROSCOPIC AND CHROMATOGRAPHIC DATA Marc Marín (1), Giuseppina Ioele (2), Helena Franquet (1), Sílvia Lacorte (1), Gaetano Ragno (2), Romà Tauler (1) (1) IDAEA-CSIC, Barcelona, Spain; (2) University of Calabria, Rende, Italy P-150 SPECTROSCOPIC AND CHROMATOGRAPHIC MULTIVARIATE CURVE RESOLUTION INVESTIGATION OF THE STABILITY PROFILE OF TAMOXIFEN IN ENVIRONMENTAL SAMPLE MATRICES Marc Marín (1), Giusepinna Ioele (2), Helena Franquet (1), Sílvia Lacorte (1), Gaetano Ragno (2), Romà Tauler (1) (1) IDAEA-CSIC, Barcelona, Spain; (2) University of Calabria, Rende, Italy P-151 Β-HYDROXY FATTY ACIDS AS ENVIRONMENTAL MARKERS OF GRAM-NEGATIVE STRAINS Alessandra Chiominto (1), Giovanna Tranfo (1), Enrico Paci (1), Anna Maria Marcelloni (1), Emilia Paba (1), Federico Marini (2) (1) INAIL Research, Monte Porzio Catone (Rome), Italy; (2) Sapienza University, Rome, Italy

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P-152 EVALUATION OF SECOND-ORDER MULTIVARIATE CALIBRATION AND FLUORESCENCE SPECTROSCOPY FOR MERCURY DETERMINATION IN ENVIRONMENTAL SAMPLES Manuel Bravo, Veronica Escobar, Sonnia Parra, Jan Bergmann, Waldo Quiroz Pontificia Universidad Catolica de Valparaiso, Valparaiso, Chile P-153 MULTIVARIATE OPTIMIZATION OF PHOTOBIOREACTORS FOR WASTEWATER TREATMENT UTILIZING MICROALGAE AND LEDS Ludymyla Silva, Anibal Santiago, Gilmare Silva, Fábio Vassoler, Lívia Lima, Lucas Amaral, Michelle Braga, Rafael Nascimento Universidade Federal de Ouro Preto, Ouro Preto, Brazil P-154 EVALUATION OF WATER QUALITY INDEX USING MULTIVARIATE STATISTICAL ANALYSIS Kelly Maia (1), Gilmare Silva (1), Marcelo Libânio (2) (1) Universidade Federal de Ouro Preto, Ouro Preto, Brazil; (2) Universidade Federal de Minas Gerais, Belo Horizonte, Brazil P-155 ENHANCED REPRESENTATION OF THE SELECTIVITY PROFILE OF SOLVENTS USING MOLECULAR DESCRIPTORS AND CHERNOFF FACES Guillermo Ramis-Ramos, Neus Garrido-Sáez, Enrique Javier Carrasco-Correa University of Valencia, Burjassot, Valencia, Spain P-156 CHARACTERIZATION OF SOLID WASTES FROM THE TAILING-PROCCESSING OF SILVER AMALGAMATION RESIDUES (JALES) FROM ZACATECAS (MEXICO) BY MULTIVARIATE TECHNIQUES Rafael Pardo Almudí (1), Irma Gavilán (2), Beatriz Calles (1), Arturo Gavilán (3), Marisol Vega Alegre (1) (1) Department of Analytical Chemistry, Faculty of Sciences, University of Valladolid, Valladolid, Spain; (2) Environmental Management Unit, Faculty of Chemistry, UNAM (Mexico DF), Mexico; (3) National Institute of Ecology and Climate Change, Mexico P-157 MULTIPLEXED DETERMINATION OF CANCER-ASSOCIATED TRANSFER RNA BY CAPILLARY ELECTROPHORESIS Han-Yu Chen, Wei-Yu Lin, Po-Ling Chang Tunghai University, Taichung, Taiwan P-158 TECHNOLOGICAL DEVELOPMENT AND EVALUATION OF A PROTOTYPE FOR THE ANALYSIS OF WATER POLLUTION BY FLUORESCENCE EXCITATION-EMISSION MATRIX Oscar Libardo Lombana, Juan Camilo Cely, Rodrigo Jimenez Department of Chemical and Environmental Engineering, Universidad Nacional de Colombia, Bogotá, Colombia

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P-160 IMPLEMENTATION OF IMAGE PROCESSING AS SPATIAL CONSTRAINTS IN MCR-ALS OF HYPERSPECTRAL IMAGES Hugelier Siewert (1), Devos Olivier (1), Ruckebusch Cyril (1), De Juan Anna (2) (1) Université de Lille, LILLE, France; (2) Universitat de Barcelona, Barcelona, Spain P-161 MODEL TRANSFORM FOR RAMAN SPECTROSCOPY IN BIOLOGICAL APPLICATIONS Shuxia Guo (1), Ralf Heinke (1), Thomas Bocklitz (2), Jürgen Popp (3) (1) Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-University Jena, Jena, Germany; (2) Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-SchillerUniversity Jena. Leibniz Institute of Photonic Technology, Jena, Germany; (3) Institute of Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-University Jena. Leibniz Institute of Photonic Technology. InfectoGnostics Research Campus Jena, Centre of Applied Research., Jena, Germany P-162 DETECTION OF ADULTERANTS IN ROASTED AND GROUND COFFEE HYPERSPECTRAL  IMAGING AND MULTIVARIATE CURVE RESOLUTION  Débora Forchetti, Ronei Poppi IQ, Campinas, Brazil

BY

NIR

P-163 SPECTRAL AND CHEMOMETRICS ANALYSIS AS A COUPLED METHODS TO DETERMINATION OF CONTAMINATION DEGREE IN MATERIALS OBTAINED BY THERMAL CONVERSION OF BIOMASS Marcin Sajdak Institute for Chemical Processing of Coal, Zabrze, Poland P-164 PXRD AND NIR SPECTROSCOPIC QUANTITATIVE ANALYSIS OF CARBAMAZEPINE PRECIPITATED ONTO MICROCRYSTALLINE CELLULOSE Naghmeh Kamali (1), Andrea Erxleben (1), Patrick Mc Ardle (1), Kieran Hodnett (2) (1) Natonal university of Irelnd, Galway, Ireland; (2) University of Limerick, Limerick, Ireland P-165 STUDY OF THE CONFORMATIONAL EQUILIBRIA OF G-QUADRUPLEX-FORMING DNA SEQUENCES BY MEANS OF SPECTROSCOPIC AND CHEMOMETRIC TECHNIQUES Alba Ferrer, Sanae Benabou, Raimundo Gargallo University of Barcelona, Barcelona, Spain P-166 LOW-CONTENT QUANTIFICATION IN THE SOLID-STATE BY RAMAN SPECTROSCOPY:  AN EVALUATION OF METHODS Boyan Li, Alan G. Ryder, Yannick Casamayou-Boucau, Amandine Calvet School of Chemistry, National University of Ireland, Galway , Galway, Ireland

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P-167 MULTI-MODAL HYPERSPECTRAL DATA FUSION FOR CHARACTERISATION OF BIOMATERIALS Ronan Dorrepaal, Aoife Gowen University College Dublin, Dublin, Ireland P-168 POWDER HOMOGENEITY CHARACTERIZATION USING HYPERSPECTRAL IMAGING AND CHEMOMETRICS Fernández Pierna Juan Antonio (1), Vincke Damien (1), Ouizem Zina (2), Dardenne Pierre (1), Baeten Vincent (1) (1) Walloon Agricultural Research Centre, Gembloux, Belgium; (2) Gembloux Agro-Bio Tech, University of Liège, Gembloux, Belgium P-169 ESSENTIALS OIL VCD SPECTRA MODELISATION USING TERPENES VCD SPECTRAL DATABASE AND LSE  Mohammed El Amin Said Aix Marseille universty, Marseille, France P-170 FORENSIC SINGLE FIBER DISCRIMINATION BY COMBINING EXCITATION-EMISSION FLUORESCENCE MICROSCOPY WITH LINEAR DISCRIMINANT ANALYSIS Arsenio Muñoz De La Peña (1), Andres D. Campiglia (2), Nirvani Mujumdar (2), Emily Heider (2), Hector C. Goicoechea (3), David Muñoz De La Peña (4) (1) University of Extremadura, Badajoz, Spain; (2) University of Central Florida, Orando, Florida , United States; (3) UnversidadNacional de Litoral, Santa Fe, Argentina; (4) Universityof Seville, Seville, Spain P-171 CHEMOMETRICAL APPROACHES TO DETECT INFECTIONS AND FRAUDULENT ADDITION OF EXTRANEOUS SPECIES IN DRIED PORCINI MUSHROOMS Monica Casale (1), Lucia Bagnasco (1), Mirca Zotti (1), Nicola Sitta (2), Paolo Oliveri (1) (1) University of Genoa, Genoa, Italy; (2) Professional Consulting Mycologist, Bologna, Italy P-172 CHEMOMETRIC STRATEGIES FOR COMPRESSION AND RESOLUTION OF MASS SPECTROMETRY IMAGES Carmen Bedia, C. Beltrand, Romà Tauler, Joaquim Jaumot Institute of Environmental Assessment and Water Research (IDAEA-CSIC), Barcelona, Spain P-173 PHOTOCHEMICAL STUDY OF I-MOTIF STRUCTURES BY TIME-RESOLVED SPECTROSCOPY AND PROCESS MODELLING TECHNIQUES Sanae Benabou (1), Raimundo Gargallo (1), Anna De Juan (1), Cyril Ruckebusch (2), Michel Sliwa (2) (1) Universitat de Barcelona, Barcelona, Spain; (2) Université de Lille Sciences et technologies, LASIR CNRS, Lille, France

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P-174 LOCAL REGRESSION APPROACHES FOR LARGE NEAR INFRARED SPECTROSCOPY (NIRS) DATASETS BASED ON PARTIAL LEAST SQUARES (PLS) SCORES Allegrini Franco (1), Fernández Pierna Juan Antonio (2), Fragoso Wallace Duarte (3), Olivieri Alejandro C. (1), Baeten Vincent (2), Dardenne Pierre (2) (1) Universidad Nacional de Rosario, Rosario, Argentina; (2) Walloon Agricultural Research Centre, Gembloux, Belgium; (3) Universidade Federal da Paraíba, João Pessoa, Brazil P-175 SPECTROSCOPY AND CHEMOMETRICS FOR QUALITY EVALUATION AND CHARACTERIZATION OF AÇAI (EUTERPE OLERACEA) FRUIT Bartolomeo Gianluca (1), Dias Aécio L.s. (2), Rogez Hervé (2), Abbas Ouissam (3), Marini Ferderico (1), Baeten Vincent (3), Fernández Pierna Juan Antonio (3) (1) University of Rome “La Sapienza”, Rome, Italy; (2) Universidade Federal do Pará, Belém, Brazil; (3) Walloon Agricultural Research Centre, Gembloux, Belgium P-176 DETERMINATION OF URIC ACID USING SURFACE-ENHANCED RAMAN SPECTROSCOPY AND MULTIVARIATE CURVE RESOLUTION Javier Erick Lobaton Villa, Ronei Jesus Poppi University of Campinas, Campinas, Brazil P-177 DETECTION OF ADULTERATION IN MEAT PRODUCT USING OF HYPERSPECTRAL IMAGING Andrea Karrer (1), Adam Stuart (2), Cameron Craigie (2), Kevin Taukiri (2), Marlon Reis (2) (1) University of Applied Science, Freising, Germany; (2) AgResearch, Hamilton, New Zealand P-178 CALCULATION OF MOLECULAR MIXTURE RATIOS USING SINGLE-PIXEL TIME-OF-FLIGHT SECONDARY ION MASS SPECTROMETRY ANALYSIS Rainer Kassenböhmer, Felix Draude, Martin Körsgen, Andreas Pelster, Heinrich F. Arlinghaus Physikalisches Institut, Westfälische Wilhelms-Universität Münster, Münster, Germany P-179 GENERALIZED BORGEN PLOTS - A NEW TOOL TO ANALYZE PERTURBED TWO-WAY DATA Annekathrin Juerss, Mathias Sawall, Klaus Neymeyr Department of Mathematics, Universität Rostock, Germany P-180 MULTIVARIATE APPROACHES TO MASS SPECTROMETRY IMAGE FUSION Bonnie Tyler, Rainer Kassenböhmer Universität Münster, Münster, Germany P-181 QUANTIFICATION OF BIODIESEL AND HEFA IN PETROLEUM DIESEL FUEL BLENDS USING MCR-ALS WITH CORRELATION CONSTRAINT Willian Francisco Cordeiro Dantas, Julio Cesar Laurentino Alves, Ronei Jesus Poppi University of Campinas, Campinas, Brazil

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P-182 MECHANISM ELUCIDATION OF COMPLEX REACTIONS USING SENSITIVITY ANALYSIS WITH HARD AND SOFT MODELLING Jesús Alberto Ágreda Bastidas, Iván Robayo Molina Universidad Nacional de Colombia, Bogotá, Colombia P-183 ANALYSIS OF ACTIVE PRINCIPLES IN FISH PELLETS USING FOURIER TRANSFORM INFRARED IMAGING AND CHEMOMETRIC TECHNIQUES. Camila Bastidas (1), Carlos Von Plessing (1), Jose Troncoso (2), Rosario Castillo (1) (1) Universidad de Concepcion, Concepcion, Chile; (2) Ewos Innovation, Colaco, Chile P-184 QUANTIFICATION OF LIGNOCELLULOSIC COMPONENTS IN PRETREATED WOOD USING FTIR IMAGING AND MULTIVARIATE IMAGE REGRESSION (MIR) FOR EVALUATION OF WOOD RECALCITRANCE AT MICROSCOPIC SCALE Juan Araya, Juanita Freer, Cristian Arévalo, Rosario Del P. Castillo University of Concepcion, Concepcion, Chile P-185 MULTIVARIATE ANALYSIS OF LARGE X-RAY FLUORESCENCE SPECTROSCOPIC IMAGES  Piet Van Espen (1), Ana Cabal (2) (1) University of Antwerp, Antwerp, Belgium; (2) CEADEN, Havana, Cuba P-186 COMPARISON BETWEEN UV-MCR-ALS AND HPLC-DAD TO MONITORING THE REACTION OF FORMATION OF 5-HMF FROM GLUCOSE USING NIOBIC ACID AS CATALYST Mariana Catrinck (1), Larissa Terra (1), Jussara Roque (1), Marcio Barbosa (1), Rogério Ribas (2), Robson Monteiro (3), Reinaldo Teofilo (1) (1) Universidade Federal de Viçosa, Viçosa, Brazil; (2) Companhia Brasileira de Metalurgia e Mineração, Araxá, Brazil; (3) Catalysis Consultoria Ltda, Rio de Janeiro, Brazil P-187 FLUORESCENCE SOFT-SENSOR FOR THE CLASSIFICATION OF BACTERIOPHAGE ANTIGEN – ANTIBODY COMPLEXES Marcin Zabadaj (1), Ewa Roźniecka (2), Joanna Niedziółka-Jönsson2 (2), Patrycja Ciosek (1) (1) Warsaw University of Technology, Department of Chemistry, Warsaw, Poland; (2) ICHF PAN, Warsaw, Poland P-188 MULTIVARIATE CALIBRATION USING PURE COMPONENT SPECTRA MEASUREMENTS  Srinesh Chandrakesa, Shankar Narasimhan, Guhan Jayaraman Indian Institute of Technology Madras, Chennai, India P-189 PROJECTION PURSUIT USING KURTOSIS AS A HYPERSPECTRAL IMAGE FEATURE ENHANCEMENT TOOL  Chelsi Wicks (1), Peter Wentzell (1), Tobias Karakach (2) (1) Dalhousie University, Halifax, Canada; (2) National Research Council of Canada, Halifax, Canada

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P-190 CLUSTER ALGORITHM  FOR THE EVALUATION OF HETEROGENEOUS MATERIALS BY LIBS Cassian Gottlieb, Sven Grothe, Gerd Wilsch BAM Federal Institute for Materials Research and Testing, Berlin, Germany P-191 MULTIVARIATE ANALYSIS OF SPECTROSCOPIC SIGNALS FOR AFLATOXIN M1 DETERMINATION IN BOVINE MILK Mario Li Vigni (1), Caterina Durante (2), José Manuel Amigo (3), Marina Cocchi (1) (1) Dept of Chemical and Geological Sciences, University of Modena , Modena, Italy; (2) ChemSTAMP srl, Modena, Italy; (3) Dept of Food Science, University of Copenhagen, Copenhagen, Denmark P-192 STANDARDIZATION PROCEDURE USING MATHEMATICALLY MIXED NIR SPECTRA AS TRANSFER SAMPLES FOR DETERMINATION OF FUEL QUALITY PARAMETERS Neirivaldo Cavalcante Da Silva (1), Cláudia Jéssica Da Silva Cavalcanti (1), Fernanda Araújo Honorato (1) , Maria Fernanda Pimentel (1), Jose Manuel Amigo (2) (1) Federal University of Pernambuco, Recife, Brazil; (2) University of Copenhagen, Denmark, Brazil P-193 DATA FUSION OF HYPERSPECTRAL IMAGES FOR A BETTER NCOMPREHENSION OF BIOLOGICAL TISSUE ANALIZED BY MCR-ALS METHOD Sara Piqueras (1), Marcel Maeder(3), C. Beleites(4), C. Krafft(4), J. Popp(4), C. Bedia(2), Romà Tauler(2), Anna de Juan(1) (1) Chemometrics group. Universitat de Barcelona. (2)IDAEA-CSIC. Jordi Girona, 18. Barcelona, Spain. (3)Dept. Chemistry. The University of Newcastle. Newcastle (Australia). (4)Leibniz Institute of Photonic Technology, Jena, Germany. P-194 TIME OF FLIGHT SECONDARY ION MASS SPECTROMETRY AS A SCREENING TECHNIQUE - A MULTIVARIATE DATA ANALYSIS APPROACH Danica Heller (1), Rik Ter Veen (1), Michael Fartmann (1), Birgit Hagenhoff (1), Carsten Engelhard (2) (1) Tascon GmbH, Münster, Germany; (2) University of Siegen, Siegen, Germany P-195 MULTIVARIATE DATA ANALYSIS IN MASS SPECTROMETRY: A CASE STUDY ON THE IMPACT OF DATA PRE-TREATMENT Danica Heller (1), Anastasia Alberts (2), Franziska Ebert (3), Larissa Leffers (2), Tanja Schwerdtle (3), Birgit Hagenhoff (1), Carsten Engelhard (4) (1) Tascon GmbH, Münster, Germany; (2) Unversity Münster, Münster, Germany; (3) University Potsdam, Potsdam, Germany; (4) University of Siegen, Siegen, Germany P-196 DETERMINATION OF THE LIQUID PHASE COMPOSITION IN AMMONIA/WATER MIXTURE BY NIR SPECTROSCOPY AND SIMCA ANALYSIS M Isabel Barba, M Soledad Larrechi, Daniel Salavera, Alberto Coronas Universitat Rovira i Virgili, Tarragona, Spain

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P-197 ANALYSIS OF BEER USING MID INFRARED SPECTROSCOPY AND CHEMOMETRICS Krzysztof Wójcicki, Filip Wawrzyniak, Szymon Drygas, Ewa Sikorska Poznan University of Economics, Poznań, Poland P-198 A ROBUST SOFT CLASSIFICATION APPROACH FOR THE DETECTION OF CANCERS IN THE LYMPH NODES OF THE HEAD AND NECK Gavin Rhys Lloyd (1), Richard G Brereton (2), Nick Stone (3), Catherine Kendall (1) (1) Gloucestershire Hospitals NHS Foundation Trust, Gloucester, United Kingdom; (2) University of Bristol, Bristol, United Kingdom; (3) University of Exeter, Exeter, United Kingdom P-199 ACOMDIM STUDY OF IODINE-PAINT INTERACTIONS AFTER GAMMA IRRADIATION BY RAMAN SPECTROSCOPY Chauvet Elodie (1), Dupuy Nathalie (2), Amat Sandrine (2), Duffieux Cyrille (1), Colombani Juliette (1) (1) Institut de Radioprotection et de Sûreté Nucléaire, Cadarache, France; (2) Aix Marseille Université, Marseille, France P-200 EFFECT OF CHLORPYRIFOS-OXON ON ZEBRAFISH BY HYPERSPECTRAL IMAGING AND CHEMOMETRIC METHODS Victor Olmos (1), Monica Marro (2), Benjamin Piña (3), Pablo Loza-Alvarez (2), Romà Tauler (3), Anna De Juan (1) (1) University of Barcelona, Barcelona, Spain; (2) Institute of Fotonic Sciences (ICFO), Castelldefels (Barcelona), Spain; (3) Institute of Environmental Assessment and Water Diagnostic (IDAEA-CSIC), Barcelona, Spain P-201 MCR-ALS AND BTEM: COMPARATIVE EVALUATION AND POTENTIAL INTEGRATION POINTS Carlo G. Bertinetto (1), Anna De Juan (2) (1) Aalto University, Espoo, Finland; (2) University of Barcelona, Barcelona, Spain P-202 RAMAN IMAGING AND MCR-ALS PROBING OF POSSIBLE INTRACELLULAR TARGETS FOR ORGANOMETALLIC ANTITUMORALS Mónica B Mamián López, Rodrigo Bernardi Miguel, Manuel F G Huila, Koiti Araki, Ana Maria Da Costa Ferreira, Marcia L A Temperini University of São Paulo, São Paulo, Brazil P-203 COMBINATION OF MALDI IMAGING MASS SPECTROMETRY WITH CHEMOMETRIC TOOLS FOR INVESTIGATION OF TUMOR HETEROGENEITY Silvia Mas (1), Adeline Torro (2), Nicole Bec (2), Gennady Erschov (2), Christian Larroque (2), Anna De Juan (3), Pierre Martineau (2) (1) IBMM, ICRM, Universitat de Barcelona, Montpellier, France; (2) ICRM, Montpellier, France; (3) Univesitat de Barcelona, Barcelona, Spain

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P-204 USING PLS-DA TO EVALUTATE THE QUALITY OF SPORE INOCULUM TO OPTIMIZE BIOTECHNOLOGICAL PROCESS CONTROL Karin Wieland (1), Julia Kuligowski (2), Cosima Koch (1), Johannes Ofner (1), Daniela Ehgartner (1), Christoph Herwig (1), Bernhard Lendl (1) (1) TU Wien, Vienna, Austria; (2) Health Research Institute Hospital La Fe, Valencia, Spain P-205 CHEMOMETRIC METHODS TO ENHANCE SPECTRA QUALITY AND EVALUATE DATA OBTAINED BY A NOVEL LASER-BASED IR TRANSMISSION SETUP FOR PROTEIN ANALYSIS Mirta Alcaraz (1), Andreas Schwaighofer (2), Héctor Goicoechea (1), Bernhard Lend (2) (1) Universidad Nacional del Litoral, Santa Fe, Argentina; (2) Vienna University of Technology, Vienna, Austria P-206 CHEMICAL SPECIATION DETERMINED BY MCR-ALS FITTING OF QUICK-X-RAY ABSORPTION SPECTROSCOPY DATA Olga Roudenko, Camille La Fontaine, Stephanie Belin, Valerie Briois Synchrotron Soleil, Saint-Aubin, France P-207 FEASIBILITY OF NEAR INFRARED HYPERSPECTRAL IMAGING AND RAMAN HYPERSPECTRAL IMAGING FOR ADULTERATION DETECTION IN FOOD INGREDIENTS  Eva Maria Achata, Carlos Esquerre, Aoife Gowen, Colm O’Donnell University College Dublin (UCD), Dublin, Ireland P-208 COMPARISON OF PROCESSING TECHNIQUES FOR FT-IR IMAGES OF TISSUE SECTIONS Michael Hermes, Jayakrupakar Nallala, Nick Stone University of Exeter, Exeter, United Kingdom P-209 EXPLORATORY DATA ANALYSIS COMBINED WITH ENTROPY-BASED TEMPLATE SELECTION FOR THE IDENTIFICATION OF MIXED SUBSTANCES Victor M. Mendiola-Lau (1), Francisco J. Silva-Mata (1), Yoanna Martínez-Díaz (1), Isneri Talavera Bustamante (1), Maria De Marsico (2) (1) Advanced Technologies Application Center (CENATAV), Havana, Cuba; (2) Sapienza University of Rome, Rome, Italy P-210 USING A NEURAL NETWORK AND CONCENTRATIONS OF CALCIUM AND OXALATES TO PREDICT CRYSTALLURIA TYPE Abdelouahed Ait Ider (1), Constant Tcheka (2), Mohamed Maaouni (1), Abdelkader Ben Ali (3), Abdelkarim Merbouha (1), Mohamed Mbarki (1) (1) University of Sultan Moulay Slimane, Faculty of Science and Technology, P.B 523, BeniMellal, Morocco, BeniMellal, Morocco; (2) University of Yaoundé 1, Faculty of Science, P.B 812, Yaounde, Cameroun, Yaounde, Cameroon; (3) National Control Laboratory Medicines,Ministry of Health, Madinat Al Irfane, P.B 6206, Rabat, Morocco., Rabat, Morocco P-211 EXPLOITING X-RAY DIFFRACTOMETRY AND OPTICAL POLARIZED LIGHT MICROSCOPY FOR THE DIAGNOSIS OF UROLITHIASIS Mohamed Maâouni, Abdelouahed Ait Ider, Souad Rabi, Mohamed Mbarki Faculty of Science and Technology, Beni Mellal, Morocco

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Organised by

Sponsors & Collaborators

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IN ANALYTICAL CHEMISTRY JUNE, 6-10, 2016 BARCELONA, SPAIN

Technical Secretariat GRUPO PACÍFICO [email protected] www.cacbarcelona.com