Tabulating the Integrals of a Series of Spectra
If you have a series of spectra, such as a kinetic experiment in which you monitor the appearance or disappearance of a peak, or a batch of analytical samples, it is easy to export peak integrals to a spreadsheet and analyze them with an external application such as Excel.
The command Copy > Integrals, here described, can also be used when you have a single spectrum.
How to Create a Table of Integrals:
- Process the first spectrum and define the integration limits.
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Process the other spectra, either individually or with the Process Folder command.
In the latter case, it can be advantageous to select the option
“External Documents as Windowless Overlays”.
It is not necessary to define or copy the integration limits in the other spectra. - Return to the first spectrum.
- Add the remaining spectra as overlays, if you haven't already done so (Format > Overlay).
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You can sort the overlays with the Overlay Manager.
To define a custom order, uncheck them all (using the “All” button), then check them again one by one in the desired order.
If, instead, you want to see the actual order, select the command “List as Stacked”, just below the table, in the Overlay Manager. - Bring your main spectrum to the foreground or close the Overlay Manager.
- Choose Edit > Copy > Integrals.
- 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.
- The table is now on the clipboard. Paste it into an external application (like Excel or TextEdit).
- The values can be separated by a comma or by a tab character. You can change the separator in your User Settings.
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 accidentally defined 2-D integrals in the same spectrum, you'll get an unintended table of pseudo-2D integrals. In this case, simply 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 the spectrum contains no integrals, the integration limits will be copied instead. In other words, you can use this command to copy integration limits from one spectrum to another.
Related Topics
Printing Your Spectra Always in the Same Way
Putting Many Spectra into the Same Table