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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
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
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
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)
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
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Analytical literature on CD-ROM
22899
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
CE literature data base
d.perret@mds.qmw.qc.uk
6628
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Buffer Workshop
mbello@zarak.com
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
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)
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Comparison of two logP estimators
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Estimation software for pKa values
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)
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Netlogo 2.0
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Wingz
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
ACD
GC and LC
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
DryLab
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
Peakmaster 5.0
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
Cesar
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
CESight
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
Database
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Simul 4.0
gas@mail.natur.cuni.cz
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
title
TU/eeindhoven university of
technology
/department of chemical engineering and chemistry
Interesting weblinks.......................