Software Internet Resources for Analytical Chemistry

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

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• 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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• 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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Analytical literature on CD-ROM
22899
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CE literature data base
d.perret_at_mds.qmw.qc.uk
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Buffer Workshop
mbello_at_zarak.com
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MECC migration index prediction
From Yasushi Ishihama et al, Anal. Chem.
68(1996) 1028-1032
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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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Comparison of two logP estimators
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Estimation software for pKa values
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• Different instrument simulators
• Interactive demos (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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Netlogo 2.0
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Wingz
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ACD
GC and LC
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DryLab
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Peakmaster 5.0
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Cesar
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CESight
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Database
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Simul 4.0
gas_at_mail.natur.cuni.cz
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Interesting weblinks.......................