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Contributing to database
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Author:  DanK [ Fri Sep 17, 2010 2:09 am ]
Post subject:  Contributing to database

It would be good to have a channel for people to contribute data on various samples/materials to add to the currently existing library/database (which is still quite small).

Author:  pgboswell [ Sun Sep 19, 2010 10:58 pm ]
Post subject:  Re: Contributing to database

Hi DanK,

Thanks for your suggestion!

What sort of compounds were you interested in adding? The way we see it, the data right now are really only there for educational purposes. HPLC retention is dependent on so many factors that the retention calculations given here could only VERY roughly approximate true retention times for any real system.

That said, a few people at the University of Minnesota and I are actually in the process of developing the framework to build a cross-platform HPLC retention library. That might be more what you're looking for. Eventually, I'll have information available for that on this site.

Thanks again!

Paul

Author:  steve [ Tue May 03, 2011 10:58 am ]
Post subject:  Re: Contributing to database

Hi Paul,

I was wondering if there was any more information on the "framework to build a cross-platform HPLC retention library" you mentioned?

Also I was curious about what the data used in the simulator was? I found the numbers in the source code and was interested in where it came from or was generated from?

Steve

Author:  pgboswell [ Wed May 04, 2011 1:56 pm ]
Post subject:  Re: Contributing to database

Hi Steve,

We submitted a couple papers on the subject of a new type of retention prediction system recently - I'll be sure to pass them along once they're published. Otherwise, if you're going to the Minnesota Chromatography Forum, HPLC2011, or ASMS this year, I'll be giving talks/posters there on the subject, too.

The data in the simulator was collected by students in Pete Carr's lab at the University of Minnesota. I believe it was all collected on a Zorbax SB-C18 column.

Thanks for the post!

Paul

Author:  pgboswell [ Wed May 04, 2011 4:49 pm ]
Post subject:  Re: Contributing to database

Steve,

I should also say that we're very interested in adding data for a different set of compounds. Right now, the compounds are all pretty boring. The problem is, to get a rough model the isocratic retention dependence on both the solvent composition and the temperature, at least 4 data points (one at low temp and low organic modifier fraction, one at low temp and high organic modifier fraction, one at high temp and low organic modifier fraction, and one at high temp and high organic modifier fraction) must be collected for each compound. That takes a while.

Paul

Author:  basi_don [ Wed May 30, 2012 1:01 pm ]
Post subject:  Re: Contributing to database

Paul,
Have you thought about contacting column manufacturers about contributing to the database? They have applications group resources at their disposal and may see a business advantage to having a way for their customers to model their column offerings with a variety of compounds.
I certainly would love to see your database populated with a variety of compounds and column chemistries.
-Don

Author:  pgboswell [ Thu May 31, 2012 10:08 pm ]
Post subject:  Re: Contributing to database

Hi Don,

That would be really nice, but I'm not sure quite how to do that just yet. One problem comes from charged compounds. Their retention will depend heavily on the ionic strength of the mobile phase, the pH of the mobile phase, which buffer is used, and whether there are any other mobile phase modifiers added. We could standardize on one set of conditions, but they may not be ideal for a certain type of stationary phase or set of compounds. Column vendors probably wouldn't like their columns displayed under non-ideal conditions.

Any ideas?

Paul

Author:  basi_don [ Fri Jun 01, 2012 1:22 pm ]
Post subject:  Re: Contributing to database

Paul,
I think you are probably right about the column manufacturers wanting to represent ideal conditions. I also see the exponential growth of the scope of the project as you add mobile phase composition to the database. Just going off the cuff, I guess I could see making the mobile phase conditions be a sub-choice after choosing the column type. I am not sure if the column manufacturers would be able to limit themselves to few enough mobile phases to make it useful or not.
-Don

Author:  fifacoins07 [ Tue Jul 29, 2014 10:09 pm ]
Post subject:  Re: Contributing to database

By using one more equivalent information.

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