I would like to know what software is available which assists in yielding more efficient and faster method development. Specifically, software that would track past experiments and aid in future experiments using separation prediction.

There are comercial programs like DryLab, ChromSword, etc. I am a grad student and was wondering if there are educational liscenses available on any of these. Even better would be if someone has a spreadsheet model.

I have a couple of spreadsheets to do basic hplc modeling(reverse phase isocratic and gradient). Right now they are tied into ChemStation via macros and a DDE link. I will strip out the Macros to make them more useful and park them somewhere you can download them. Give me a day or two.

Hi, Nancy. ACD software is very well suited to what you describe. ACD/Method Development Suite includes a database of successful separations linked to chemical structure so that you can retrieve likely applications based on substructure searches. From there, you can predict the retention time for new compounds based on predicted physicochemical parameters including LogD and pKa. Once you have your starting point, MDS can optimize conditions based on multiple experiments as well. The system will also archive your successful separations for incorporation into the knowledge base. Our web site is:

www.acdlabs.com

Best regards,

Mike McBrien, Product Manager Chromatography
ACD.

http://www.arsdigita.com/wp/display/33220/

Here is a link to a spreadsheet that models isocratic HPLC separations.

The spread sheet is limited to 15 peaks and 60 min. in its current form, it can be easily extended. The model is based on two injections performed at different %organic. Enter the data in the yellow cells on the injection 1 and 2 worksheets and the seperation should be modeled and a resolution map given on the isocratic model worksheet. The model is based on the material presented in Practical HPLC Method Development by Snyder, et. al., the mistakes of course were provided my me and are provided free of charge.

The commercial models based on a set of injections run at different conditions seem to perform well, most parameters(except pH) within a few percent. I have found the structure based software to be useless in a practical method development sense. Just my two cents.

Wow, thanks Tom, definately more than I was hoping for. Looking forward to the gradient spreadsheet let me know if I can help.

Hi Nancy,

you can learn a lot about how HPLC is working, if you download the newest DryLab from the homepage of either www.LCResources.com or from
www.molnar-institut.com. The version you get is like a book, the help-file is indeed an excellent introduction into the basics of HPLC.
There are several example files, like isocratic and gradient methods for acidic, and basic compounds, neutrals, peptides, etc., which can be manipulated by yourself to see, what changes occure, if you vary %B, gradient time and form, eluent pH, column temperature, flowrate, column dimensions, dp, etc. And all this at no charge.
Try it. Good luck
Nico

Hi folks, I have been reading strings of
messages (archives and actual) for more than
two hours now in an attempt to grasp how
many peptide chromatography-related
questions and comments were posted. One
of the main interest I have is in finding good
documentation/tools for analytical RPC
method development. I was interested in
DryLab and, through this site, found out about
other softwares (ChromSword for example).
Would any of you be capable of giving us a
good criticism/recommandation about the
known/available softwares for this task?

Feel free also to communicate with me by
email if you want to chat about peptide
chromatography (not that I have much
experience, but I am willing to share).