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Software and Internet Resources for Analytical Chemistry

Software and Internet Resources for Analytical Chemistry. Jetse Reijenga Eindhoven University of Technology, Netherlands. title. Communication CE literature search Software for parameter estimation Software for simulation Data analysis software Internet information resources.

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Software and Internet Resources for Analytical Chemistry

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  1. Software and Internet Resources for Analytical Chemistry Jetse Reijenga Eindhoven University of Technology, Netherlands title

  2. Communication • CE literature search • Software for parameter estimation • Software for simulation • Data analysis software • Internet information resources

  3. Things to consider first • Freeware vs. Buyware • DOS vs. Windows (Linux?) • Demo vs. Hands-on • Approximative vs. Accurately predictive • Educational vs. Problem solving • it is a means (tool), not a goal (aim) title

  4. Communication tools • use webspace to provide info • use e-mail or group-mail • consider chat (e.g. ICQ or MSN) • discussion-web • netmeeting • public folders • e-mail lists

  5. Analytical literature on CD-ROM 22899

  6. CE literature data base d.perret@mds.qmw.qc.uk 6628

  7. Buffer Workshop mbello@zarak.com

  8. MECC migration index prediction From: Yasushi Ishihama et al, Anal. Chem. 68(1996) 1028-1032

  9. logP (octanol/water) sources • Experimental values (literature) • Website (http://esc.syrres.com/interkow) • Software: • ACD/logP (ACD/Labs) • CLOGP (BioByte) • KOWWIN (Syracuse) • SciLogP (SciVision) • AccuLogP (Microsimulations) • ProLogP (CompuDrug)

  10. Comparison of two logP estimators

  11. Estimation software for pKa values

  12. Different instrument “simulators” • Interactive demo’s (Netlogo, Wingz, .....) • Separaration Optimizers (ACD, Drylab, .....) • Steady-state Simulators (Gaš, Reijenga, ....) • detector signal (s vs. t) • Dynamic Simulators (Gaš, Reijenga, ....) • microscale, local distribution (c vs. x) title

  13. Netlogo 2.0

  14. Wingz

  15. ACD GC and LC

  16. DryLab

  17. Peakmaster 5.0 title

  18. Cesar title

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  20. CESight

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  24. Database title

  25. Simul 4.0 gas@mail.natur.cuni.cz

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  27. Interesting weblinks.......................

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