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TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse.

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Presentation on theme: "TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse."— Presentation transcript:

1 TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse Reijenga Eindhoven University of Technology, Netherlands title

2 TU/e eindhoven university of technology / department of chemical engineering and chemistry

3 TU/e eindhoven university of technology / department of chemical engineering and chemistry Communication CE literature search Software for parameter estimation Software for simulation Data analysis software Internet information resources

4 TU/e eindhoven university of technology / department of chemical engineering and chemistry title 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)

5 TU/e eindhoven university of technology / department of chemical engineering and chemistry Communication tools use webspace to provide info use or group-mail consider chat (e.g. ICQ or MSN) discussion-web netmeeting public folders lists

6 TU/e eindhoven university of technology / department of chemical engineering and chemistry Analytical literature on CD-ROM 22899

7 TU/e eindhoven university of technology / department of chemical engineering and chemistry CE literature data base 6628

8 TU/e eindhoven university of technology / department of chemical engineering and chemistry Buffer Workshop

9 TU/e eindhoven university of technology / department of chemical engineering and chemistry MECC migration index prediction From: Yasushi Ishihama et al, Anal. Chem. 68(1996)

10 TU/e eindhoven university of technology / department of chemical engineering and chemistry logP (octanol/water) sources Experimental values (literature) Website (http://esc.syrres.com/interkow) Software: ACD/logP (ACD/Labs) CLOGP (BioByte) K OW WIN (Syracuse) SciLogP (SciVision) AccuLogP (Microsimulations) ProLogP (CompuDrug)

11 TU/e eindhoven university of technology / department of chemical engineering and chemistry Comparison of two logP estimators

12 TU/e eindhoven university of technology / department of chemical engineering and chemistry Estimation software for pK a values

13 TU/e eindhoven university of technology / department of chemical engineering and chemistry title 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)

14 TU/e eindhoven university of technology / department of chemical engineering and chemistry Netlogo 2.0

15 TU/e eindhoven university of technology / department of chemical engineering and chemistry Wingz

16 TU/e eindhoven university of technology / department of chemical engineering and chemistry ACD GC and LC

17 TU/e eindhoven university of technology / department of chemical engineering and chemistry DryLab

18 TU/e eindhoven university of technology / department of chemical engineering and chemistry title Peakmaster 5.0

19 TU/e eindhoven university of technology / department of chemical engineering and chemistry title Cesar

20 TU/e eindhoven university of technology / department of chemical engineering and chemistry title

21 TU/e eindhoven university of technology / department of chemical engineering and chemistry CESight

22 TU/e eindhoven university of technology / department of chemical engineering and chemistry title

23 TU/e eindhoven university of technology / department of chemical engineering and chemistry title

24 TU/e eindhoven university of technology / department of chemical engineering and chemistry title

25 TU/e eindhoven university of technology / department of chemical engineering and chemistry title Database

26 TU/e eindhoven university of technology / department of chemical engineering and chemistry Simul 4.0

27 TU/e eindhoven university of technology / department of chemical engineering and chemistry title

28 TU/e eindhoven university of technology / department of chemical engineering and chemistry Interesting weblinks


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