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Tabulating the Integrals of a Series of Spectra

If you have a series of spectra, for example a kinetic experiment in which you are monitoring the appearance/disappearance of a peak, or for example a batch of analytical samples, it's simple to put the integrals of your peaks into a spreadsheet and elaborate the information with an external application, like Excel.

The command Copy > Integrals, here described, can also be used when you have a single spectrum.

How to Create a Table of Integrals:

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Process the first spectrum and define the integration limits.

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Process the other spectra, either individually or with the command Process Folder. In the latter case, it can be advantageous to select the option “External Documents as Windowless Overlays”.
It's not necessary to define or copy the integration limits into the other spectra.

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Return to the first spectrum.

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Add the remaining spectra as overlays if you haven't already done it (Format > Overlay).

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You can sort the overlays with the Overlay Manager. To set your own arbitrary order, uncheck them all (with the button “All”), then manually check them again, one by one, in the same order you want them to be listed. If, instead, you want to see the actual order, select the command “List as Stacked”, just below the table, inside the Overlay Manager.

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Bring your main spectrum to the fore or close the Overlay Manager.

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Choose Edit > Copy > Integrals.

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Choose how the integration limits will be reported. iNMR can report the frequency range of each integral in the form (min..max) or the central frequency only.

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The table is now on the clipboard. Paste it into an external application (like Excel, BBEdit, etc..).

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The values can be separated by a comma or by a tab character. You can change the separator inside your User Preferences.

Arrayed Experiments

When the series of spectra comes as a compact 2-D matrix, the procedure is slightly different. Extract a row and define the integration limits. Close the extract to return to the whole matrix. The command Copy > Integrals creates the desired table. If, however, you have erroneously defined 2-D integrals into the same spectrum, you'll get a useless table of pseudo-2D integrals. In this case, it's enough to delete the 2-D integrals.

Copying the Integration Limits

When you paste the table into another iNMR document, the outcome is variable. If the receiving spectrum is already integrated, the text of the table will appear. If, instead, the spectrum contains no integral, the integration limits will be copied. In other words, you can use this command to copy the integration limits between two spectra.

Related Topics

Printing Your Spectra Always in the Same Way

Putting Many Spectra into the Same Table

 

Web Tutorial

Relaxation Studies and Arrayed Experiments