Computer Aided Education of Separation Methods in Analytical Chemistry

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Computer Aided Education of Separation Methods in
Analytical Chemistry

• Assoc.Prof. Dr.Milan Hutta,
• Assoc. Prof. Dr. Jetse Reijenga,
• Dr. Miloslav Foltin
• Dept.Analytical Chemistry, Fac. Natural Sciences,
  Comenius University, Bratislava, Slovakia
• Technical University Eindhoven, The Netherlands

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Computer Based Analytical Chemistry - COBAC

• Working Party on Analytical Chemistry FECS
  Prague 1992 Eurocurriculum on Analytical
  Chemistry
• 392 hours Basic Courses 10-15 COBAC
  I
  (42 h. Lectures and seminars)
• 196 hours - Advanced Courses
  (COBAC II ??)
• 280 hod. Optional (Elective) Subjects (COBAC
  II ??)
• 420 hod. - Diploma Work
• Year 2004 more free interpretation of COBAC

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Content of COBAC subjects according to WPACH

• Chemometry I
• Statistics and tests
• Signal acquisition and processing
• Experiment planning and optimization
• Multidimensional methods, pattern recognition,
  cluster and factor analysis
• QA/QC
• Computer hardware and software
• Interfacing analytical instruments and PC

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Content of COBAC subjects at DAC FNS CU, BSc
program Chemistry

• Applications of PC in chemistry (2y. 0-2 h)
  chemical texts and formulas writing, structures,
  basic calculations
• Introduction to chemometry (3y. 2-2 h)
• data processing and evaluation by
  statistical methods, calibration
• Instrumental electronics (3y. 1-3 h)
• hardware, interfacing, analytical signal
  acquisition and processing

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Content of COBAC subjects at DAC FNS CU, MSc
program Analytical Chemistry

• Advanced Methods of Chemometry (4y.)
• experiment planning and optimization, ANOVA
• Trends in Analytical Chemistry(5y.)
• multidimensional calibration methods - MLR,
  PCR, PLS

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Computer Aided Education (BSc., MSc.)

• Chemical reactions and equilibria in ACh (3y. -
  2-1-5) simulations, spreadsheet calculations
• Subjects on Instrumental Analytical Methods (4y.)
• simulations
• Practical Course on Optical Methods of Chem.
  Analysis
• Atomic and Molecular Spectrometry
• Electrochemical Methods of Chemical Analysis
• Gas Chromatography
• Liquid Chromatography
• Electroseparation Methods

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PC as a Tool for

• Communication
• HPLC, GC, CE, ITP, MECC literature search
• Software for parameter estimation
• Software for separation process simulation
• Software for methodology training
• Data analysis software
• Internet information resources

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• Things to be considered
• Freeware vs. Buyware
• DOS vs. Windows (Linux?)
• Demo vs. Hands-on
• Approximative vs. Accurately Predictive
• Educational vs. Problem Solving
• Remember
• it is a means (tool), not a goal (aim)

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Educational Software - Teachware and Web-based
Resources

• Software
• Chemstat-Adstat, (Statgraphics), Cleopatra,
  Matlab, Excel, Origin, ACOL (AAS, UV-VIS,
  Fluoresc., ElChem, GC, HPLC, Radiometry), GCSIM,
  HPLC Seraphim, HPLCSIM, GCSIM, CZESIM, MECCSIM,
  PeakMaster 40, Simul 40, ProtPur ...
• http//www.analytika.sk

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Example of Educational Block on Subject Liquid
Chromatography - Organization and Position of
Simulation Software and Internet Resources within
the Subject

• Liquid
  Chromatography

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Achieved Knowledge of Students Relevant to the
SubjectPhysical Chemistry, Introduction to
Separation Methods, Spectral Methods, Optical
Methods, Electroanalytical Methods, Chemical
Reactions and Equilibria.

• Lecture L
• Aim
• Renewal of already gathered knowledge relevant to
  the subject, New knowledge on separation
  principles, mechanism, interactions. Optimization
  procedures separation and detection. Relations
  among chemical structure-separability-detectabilit
  y in HPLC, building-up the sense for atomic and
  molecular scales. Slovak an English
  definitions,nomenclature and terminology acc.
  IUPAC.
• Supporting tools
• Introduction to HPLC (Merck), hypertext textbook
  www.analytika.sk
• Software for molecular modelling, visualization
  softvare e.g. HyperChem

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Seminar S

• Discussion Forum for Team Work
• Aim
• Elaboration of Seminar Work on selected and
  elected topic, oral presentation and group
  discussion, response to questions
• Supporting Tools
• Journals and literature, internet sources Science
  Direct , Web of Science, browsers www.google.com,
  www.scirius.com, information at www.analytika.sk
• Presentation PowerPoint, documentation Word

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Computer Simulations PC SIM

• Aim
• Study of basic operational parameters in HPLC and
  their influence to quality of separation and
  detectability.
• Creative application of obtained knowledge for
  optimization of separation and detection in HPLC
• Mastering of methodology of work in HPLC.
• Supporting Tools
• HPLC SIM, HPLC SERAPHIM, HPLC ACOL, ProtPur,

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HPLCSIM
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Different instrument simulatorsaccording to Dr.
Jetse Reijenga, TUE

• Interactive demos (Netlogo, Wingz, .....)
• Separation Optimizers (ACD, Drylab,
  ChromSword.....)
• Steady-state Simulators (Gaš, Reijenga, ....)
• detector signal (s vs. t)
• Dynamic Simulators (Gaš, Reijenga, ....)
• microscale, local distribution (c vs. x)

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CZE SIM
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CZESIM
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Analysis of the same groups of analytes by
various separation methods
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Practical Excercise - Experimental work in HPLC

• Aim
• Instrumental aspects of HPLC, work with
  instrumental software,
• Praktical skills, application of methodology
  obtained during work with simulation software,
  creativity in additional information gathering,
  sample pretreatment aspects, mobile phase
  preparation, column filling, team work,
  communication within the team, data acquisition
  methods, calculations in HPLC, data analysis,
  documentation.
• Maintenance and troubleshooting.
• Method Validation, GLP, State Norms and
  Standards.
• Supporting Tools
• Journals, books, internet resources Science
  Direct , Web of Science, browsers www.google.com,
  www.scirius.com, info www.analytika.sk,
  Multimedia HPLC- animations, videosequences,
  Maintenance and Troubleshooting, simulation
  software, instrumental software and interactive
  F1-HELP,
• Data processing and evaluation
  Chromatographic Station for Windows, HPLC System
  Manager, Excel, Origin

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Test T, HPLC knowledge verification and
examination

• Aim
• Unatended creative thinking, demonstration of
  presence of this smart characteristic.
• Written test, calculations in HPLC.
• Test of difference between is able to remember
  and repeat and knows to use creatively
  supported also by use of cetrain features and
  possibilities of simulation software.
• Oral examination as a bonus ?
• Supporting Tools
• Testing aand simulation programs.
• In the case of fail all already mentioned means
  are good.
• In the case of disinterest nothing can help !

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• In the last instance student should recognize
  that all measurements done in analytical
  chemistry start and end by our ability to
  generate, process and evaluate the analytical
  signal