TotalChrom Manual Integration

[dxbecker]

I have just started using Perkin Elmers TotalChrom software and am trying to divine how to do a "simple" manual integration of fairly well resolved peaks. Can anyone lead me to any source that might be helpful, or describe the process? The 900 some odd page PE Manual has not been terribly helpful up to now, although I am plowing through it. Thanks for any help offered.

[CE Instruments]

Why ? Manual integration is not a good idea as it is not reproducable. Are you having problems getting it to integrate automatically ?

[dxbecker]

Thank you for taking the time to answer my query. It is very kind of you.

I am using manual integration right now because I am brand new to the TotalChrom software and working on a one-time project. It seems to be the most efficient way to get good answers that are suitable for publication. I simply don't have the time to learn how to use the software in automatic mode. I really do trust my scientific judgement for getting baselines and peak locations right, and wish the software gave me more ability to manually delineate peaks in a simple manner.

[CE Instruments]

Please take the time to learn your software. I do not know Totalchrom however automatic data integration is the basic minimum for any data system and it can't be that hard to optimise the parameters. Whilst you are right that you should be reporting the correct values I do not feel that it is satisfactory for publication. Manual integration is not reproducable in most cases (operator to operator especially) If you are publishing data then should it not be done properly ? Even with only a few chromatograms it must be quicker to get the data system correctly set up to integrate rather than manually doing each peak ??

[dxbecker]

Thank you, again. I do appreciate the comments and do plan to eventually get through TotalChrome.

[h20labs]

First, let me say I agree that manual integration is not reproducable and is a very poor choice for data you're seeking to publish. That said, there are analytical methods in different industries that allow manual integration provided the analyst uses good judgement and experience when implementing this technique. One should also be consistent in how and when manual integration is used; it would also be a good idea to have supporting data/arguments to defend the use of said technique.

Regarding plowing through the entire Totalchrom manual, I wouldn't suggest it. Manuals are typically for reference and aren't really meant for reading cover to cover like a novel. If you have some chromatography experience and you were able to get a run going then I would definitely read the "Getting Started" section and look into the chapter on "Processing Parameters in the Method". The latter will should be helpful in getting good peak resolution throughout your run.
I would also suggest using the PDF's that came with the install instead of the hardcopies; the PDF's are quicker and easier to search. I use Workstation version 6.3 and these are the files I found helpful, N5156023b_TCWS_Vol 1.pdf, N5156024b_TCWS_Vol 2.pdf, N5156021b_v63_Tutorial.pdf The names maybe different depending on the build version or if you're using ClientServer instead of Workstation. Search the PDF's for "manual integration" and for more sophisticated manipulations you might want to look into "baseline events". If you don't have the PDF's you could always skim the indexes of the manuals for the same topics.

After researching "Manual Integration" you'll find that by going to the Navigator window and selecting "Results" from the "Reprocess" section you'll be prompted to select the RST file you want to manually integrate. Once you've loaded the .RST you need to manually integrate the chromatogram will be displayed in the "Reprocess Results" window. From the "Process" menu select "Manual Integration". Now you may zoom in on the peak in question and use the left mouse button to draw a proper baseline and then be sure to save the modified file. For more sophisticated modifications read up on baseline events