tu/e eindhoven university of technology / department of chemical engineering and chemistry software...
TRANSCRIPT
![Page 1: TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse](https://reader036.vdocument.in/reader036/viewer/2022062511/551a72fa550346b52d8b502a/html5/thumbnails/1.jpg)
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Software and Internet Resources for Analytical Chemistry
Jetse ReijengaEindhoven University of Technology, Netherlands
title
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
![Page 3: TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse](https://reader036.vdocument.in/reader036/viewer/2022062511/551a72fa550346b52d8b502a/html5/thumbnails/3.jpg)
TU/eeindhoven 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
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TU/eeindhoven 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)
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
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
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Analytical literature on CD-ROM
22899
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
CE literature data base
6628
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Buffer Workshop
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
MECC migration index prediction
From: Yasushi Ishihama et al, Anal. Chem. 68(1996) 1028-1032
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TU/eeindhoven 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)• KOWWIN (Syracuse)• SciLogP (SciVision)• AccuLogP (Microsimulations)• ProLogP (CompuDrug)
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Comparison of two logP estimators
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Estimation software for pKa values
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TU/eeindhoven 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)
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Netlogo 2.0
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Wingz
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
ACD
GC and LC
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
DryLab
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
Peakmaster 5.0
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
Cesar
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
![Page 21: TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse](https://reader036.vdocument.in/reader036/viewer/2022062511/551a72fa550346b52d8b502a/html5/thumbnails/21.jpg)
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
CESight
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
![Page 23: TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse](https://reader036.vdocument.in/reader036/viewer/2022062511/551a72fa550346b52d8b502a/html5/thumbnails/23.jpg)
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
![Page 24: TU/e eindhoven university of technology / department of chemical engineering and chemistry Software and Internet Resources for Analytical Chemistry Jetse](https://reader036.vdocument.in/reader036/viewer/2022062511/551a72fa550346b52d8b502a/html5/thumbnails/24.jpg)
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
Database
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Simul 4.0
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
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TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Interesting weblinks.......................