Non-manufacturer analysis software for a student.

[yoyooligo]

Salutations,

I use a few different HPLCs all of which are from different manufacturers. I think it would be ineffective to try learn each one's software beyond the basic controls so I am looking to find a a third party solution. At this point, I still don't know all the parameters that I would need for end-game but I assume retention time, peak area, peak width, resolution, etc are what I need for method development.

My first thought was to go with excel but past posts by moderator Tom Jupille have me second guessing that. I would like to be able to work from home from my personal computer which is a Mac but I can install Windows if need be. My work computer has SigmaPlot and through my Uni I can either purchase or license of these "Data-analysis" software including Minitab, Quality Control 3, iGrafx, JMP, LabVIEW, NCSS, SYSTAT, and STATISTICA. If theres something free out there, that'd be nice .

I attemted to play with OpenChrom once but could not get it to open a .txt or .csv file. It also had a bunch of windows immediately open that were irrelevant and confusing. This was months ago and if this is the viable option I could take another stab at it, hopefully with some guidance.

Thank you.

[tom jupille]

retention time, peak area, peak width, resolution, etc are what I need for method development.

My original standard "toolkit" was a slide rule and graph paper. An HP-15c was high-tech that I could only dream about.

Seriously, though, it depends what you intend to do. The actual chromatography part of method development doesn't *require* a lot of computational horsepower, and unless you are running lots of separations (as might be the case with QbD and a fast UHPLC system), you can transfer the data you need to work with into Excel via the "Advanced Digital Data Interface" (you use your digits to type in the data). That's the way Lloyd Snyder works to this day!

One could make a good argument that you learn more by hand-processing data than you do from getting it pre-digested.

The data crunching comes into play when you are running larger numbers of samples or if you need to seriously model the underlying chemistry and, as you have found, there is no single answer.

[Csaba]

If you want a first class statistical tool - and for free - try:
http://www.r-project.org/
You will propably have to import sequence summaries from some other tool.
I havn't seen a chromaotgraphic tool - but I hav't searched for that either.
Hope it helps /Csaba

[Klinge42]

Hi yoyooligo,

I think you should give OpenChrom another try. It can open a text file as long as it consists of 2 columns, the first one holding the retention time in minutes and the second the corresponding intensities. Columns should be separated by a <tab> and have no headers or other info apart from RT and intensity. Additionally the files have to be renamed to *.xy files (check here for more details: https://wiki.openchrom.net/index.php/Op ... -type_data).
In these chromatograms you can e.g. perform peak detection and integration. If you run into problems feel free to contact us via our website http://www.openchrom.net.

If all the windows opened at start confuse you, you may simply close or minimize them.

Cheers
Andreas

[Peter Apps]

Salutations,

I use a few different HPLCs all of which are from different manufacturers. I think it would be ineffective to try learn each one's software beyond the basic controls so I am looking to find a a third party solution. At this point, I still don't know all the parameters that I would need for end-game but I assume retention time, peak area, peak width, resolution, etc are what I need for method development.


Thank you.

The parameters that you need to look at are part of the basic reporting for chromatographic software, and you can usually (always ?) get them by selecting them to be included in reports. If you are doing method development you will always be working on one instrument while you adjust parameters like mobile phase composition or column temperature - you will not be running with methanol in the mobile phase on a Shimadzu and then acetonitrile on an Agilent for example - so whatever values you get with be comparable (in the proper sense) form run to run without you having to worry about exactly how the different softwares process the data.

Actually looking at actual chromatograms can often tell you more than three or four columns of peak shape parameters.

Peter