Chemometric Chemometric Education Education

in Saint-Petersburgin Saint-Petersburg • St.-Petersburg State St.-Petersburg State University;University;• St.-Petersburg State St.-Petersburg State UniversityUniversity of Aerospace of Aerospace Instrumentation;Instrumentation;• St.-Petersburg State St.-Petersburg State Institute Institute

of Technology of Technology (Technical University)(Technical University)

St.-Petersburg State St.-Petersburg State UniversityUniversityFaculty of ChemistryFaculty of Chemistry

Department of Organic ChemistryDepartment of Organic ChemistryLaboratory of gas chromatographyLaboratory of gas chromatography

Dr. Anatolii MarinichevDr. Anatolii Marinichev• Translation of monography: Translation of monography: Sharaf M.A., Illmen D.L.Sharaf M.A., Illmen D.L. Kovalsky B.P. “Chemometrics”Kovalsky B.P. “Chemometrics” into Russian in 1986; into Russian in 1986;• Organization of Organization of St. Petersburg Chemometrics SocietySt. Petersburg Chemometrics Society together with L.A. Rusinov and N.N. Khramov together with L.A. Rusinov and N.N. Khramov inin 2000-2001;2000-2001;• Organization of Organization of Symposium on ChemometricsSymposium on Chemometrics in 2002 in 2002

Chemometric courses taught byChemometric courses taught byDr. Anatolii MarinichevDr. Anatolii Marinichev::

• ““Chemometrics” (Part 1)Chemometrics” (Part 1) for the 4 for the 4th th year year students, this course takes 16 hours;students, this course takes 16 hours;

• ““Chemometrics” (Part 2)Chemometrics” (Part 2) for the 5 for the 5th th year year students, this course, takes 24 hours;students, this course, takes 24 hours;

• course for Masterscourse for Masters

The main chapters of the courseThe main chapters of the course “Chemometrics” “Chemometrics”

(Part 1)(Part 1)1. The term chemometrics and main parts of

chemometrics;2. Elements of statistics;3. Statistics hypotheses and their verification;4. Analytical signal, it detection and control;5. Correlation and regression;

The main chapters of the courseThe main chapters of the course

“Chemometrics” “Chemometrics” (Part II)(Part II)

1. Multidimensional statistics analysis;2. Design of experiments;3. Elements of analysis of variance;4. Problems of reducing the dimensionality of data

Faculty of ChemistryFaculty of Chemistry

Department of Inorganic Department of Inorganic ChemistryChemistry

Dr. Andrei KudrevDr. Andrei Kudrev Chemometric course “Chemometric course “Mathematical Mathematical

treatment of results of chemical treatment of results of chemical experimentexperiment” (54 hours) is taught to ” (54 hours) is taught to Masters:Masters:

1. Error analysis;1. Error analysis;2. Statistics treatment of results of 2. Statistics treatment of results of

chemical analysis;chemical analysis;3. Multivariate data analysis using 3. Multivariate data analysis using

factor analysis methods;factor analysis methods;4. Application of factor analysis;4. Application of factor analysis;5. Principal Component Analysis5. Principal Component Analysis

Faculty of ChemistryFaculty of Chemistry

Department of RadiochemistryDepartment of RadiochemistryLaboratory of Chemical SensorsLaboratory of Chemical Sensors

Dr. Alisa RudnitskayaDr. Alisa RudnitskayaDevelopment and application of Development and application of

ELECTRONIC TONGUEELECTRONIC TONGUE - a sensor device for - a sensor device for recognition (identification, classification, recognition (identification, classification,

discrimination), quantitative multicomponent discrimination), quantitative multicomponent analysis and artificial assessment of taste and analysis and artificial assessment of taste and

flavour of various liquidsflavour of various liquids

Main application areas of ELECTRONIC TONGUEMain application areas of ELECTRONIC TONGUE

Food analysis Analysis of liquid food, beverages and brews, Food analysis Analysis of liquid food, beverages and brews, analysis of homogenates (flesh food, fruits, vegetables), analysis of homogenates (flesh food, fruits, vegetables), analysis of vegetable and olive oils. Raw materials, analysis of vegetable and olive oils. Raw materials, intermediates, final products, taste substances, food intermediates, final products, taste substances, food additives. Recognition, identification, classification and additives. Recognition, identification, classification and quality control. Multicomponent quantitative determination quality control. Multicomponent quantitative determination of the content of inorganic and organic nutrients. Correlation of the content of inorganic and organic nutrients. Correlation between between ELECTRONIC TONGUEELECTRONIC TONGUE and human sensory perception and human sensory perception in food flavor evaluation. Basic tastes (salty, sweet, bitter, in food flavor evaluation. Basic tastes (salty, sweet, bitter, sour, umami). Prediction of human taste panel scores. sour, umami). Prediction of human taste panel scores. Clinical analysis Recognition and multicomponent Clinical analysis Recognition and multicomponent quantitative analysis of inorganic and organic substances in quantitative analysis of inorganic and organic substances in biological and medical liquids. Diagnostic of diseases through biological and medical liquids. Diagnostic of diseases through the integral chemical analysis of liquid media. the integral chemical analysis of liquid media. Environmental analysis Analysis of pollutants in the ground Environmental analysis Analysis of pollutants in the ground water. Determination of toxic free ions in the seawater water. Determination of toxic free ions in the seawater Industrial analysis Control of composition of flue gas Industrial analysis Control of composition of flue gas (absorbed by the liquid) from incinerators. Determination of (absorbed by the liquid) from incinerators. Determination of heavy metal content in a fluid of an industrial waste heavy metal content in a fluid of an industrial waste purification system. Analysis of Cu, Zn, Fe, Cr and other purification system. Analysis of Cu, Zn, Fe, Cr and other components in the galvanic industry.components in the galvanic industry.

Electronic tongueElectronic tongue is an analytical instrument comprising is an analytical instrument comprising an array of non-specific, low selective chemical sensors an array of non-specific, low selective chemical sensors

with partial specificity (cross-sensitivity) to different with partial specificity (cross-sensitivity) to different components in solution, and an appropriate method of components in solution, and an appropriate method of pattern recognition and/or multivariate calibration for pattern recognition and/or multivariate calibration for

the data processing. the data processing.

Pattern recognition and multivariate calibration Pattern recognition and multivariate calibration methodsmethods

To deal with the data from a sensor array it is necessary To deal with the data from a sensor array it is necessary to use different methods, which allow fitting the to use different methods, which allow fitting the

multidimensional output of the sensor set. multidimensional output of the sensor set. DATA PROCESSING TECHNIQUESDATA PROCESSING TECHNIQUES

Principal Component AnalysisPrincipal Component AnalysisCluster analysisCluster analysis

Artificial neural networksArtificial neural networksMultivariate calibration methodsMultivariate calibration methods

Multi linear regressionMulti linear regressionPrincipal component regressionPrincipal component regressionPartial least square regressionPartial least square regression

Non-linear regressionNon-linear regression

St.-Petersburg State University St.-Petersburg State University of Aerospace Instrumentationof Aerospace Instrumentation

Faculty of economics and Faculty of economics and managementmanagement

Department of Applied Department of Applied InformationInformation

Technologies in Economics and Technologies in Economics and ManagementManagement

Prof. Svetlana SokolovaProf. Svetlana Sokolova courses courses “Intellectual Multivariate Data Analysis ”“Intellectual Multivariate Data Analysis ” and and “Intelligent Information Systems”“Intelligent Information Systems” for the 4 for the 4th th andand the 5the 5th th

year students.year students.The main topics of the The main topics of the Term PaperTerm Paper in the frame of in the frame of course course “Intelligent Information Systems”“Intelligent Information Systems”:: information information security of PC networks, analysis of stock market security of PC networks, analysis of stock market dynamicsdynamics etc.etc.

St.-Petersburg State Institute St.-Petersburg State Institute of Technology of Technology

(Technical University)(Technical University) Faculty of Informatics and ControlFaculty of Informatics and Control

Department of Automation of Department of Automation of ProcessesProcesses

of Chemical Industryof Chemical IndustryProf. Leon RusinovProf. Leon Rusinov

uses chemometrics in his course uses chemometrics in his course ““Automation of Processes of Chemical Industry”Automation of Processes of Chemical Industry”

and in his research and in his research ((Problems of reducing the dimensionality of data)

Faculty of Informatics and ControlFaculty of Informatics and ControlDepartment of Automation of Department of Automation of

ProcessesProcessesof Chemical Industryof Chemical IndustryLeading specialist of Leading specialist of

““Lumex” Ltd. (analytical Lumex” Ltd. (analytical equipment)equipment)

Dr. Konstantin ZharinovDr. Konstantin Zharinovuses chemometrics in his researchuses chemometrics in his research(application of (application of Principal Component Principal Component

AnalysisAnalysisfor near IR spectra)for near IR spectra)

Oleg YanushOleg Yanush,,Dr. Sc. (Chemistry), ProfessorDr. Sc. (Chemistry), Professor E-mail: E-mail: O.V.Yanush@inbox.ruO.V.Yanush@inbox.ru

Tatiana MarkovaTatiana Markova,,Ph. D (Chemistry), Assistant Ph. D (Chemistry), Assistant

ProfessorProfessorE-mail: E-mail: T.S.Markova@mail.ruT.S.Markova@mail.ru

Department of Physics,Department of Physics, St.-Petersburg State St.-Petersburg State

Technological University of Technological University of Plant PolymersPlant Polymers