Automatic Processing
In the NMR field, manual processing provides unmatched accuracy. The core idea behind iNMR is to make manual processing easy, fun, and fast. Yet, adopting automatic processing is often preferable. The two approaches are not mutually exclusive; in fact, they blend together naturally. For this synergy to happen, three conditions must be met simultaneously:
- Processing must be instantaneous.
- Any error—whether manual or automatic—must be easily correctable.
- The various stages of standard processing (solvent suppression, weighting, phase correction, baseline correction, integration, and peak picking) must be executable in any arbitrary order, without interfering with one another.
iNMR satisfies all three conditions. In such an environment, we reach the apparent paradox where bad processing is better than no processing at all. Indeed, if automatic processing yields poor results—and does so in an instant—we immediately learn an important piece of information: that our spectrum is not suitable for routine processing. That information alone is valuable. The command File > Reload immediately puts us back on the right track.
In daily practice, however, iNMR's automatic processing—while not perfect—provides reliable chemical shifts, coupling constants, and integral values when applied to well-acquired spectra. It is the ideal solution for anyone who is not yet proficient with NMR or iNMR.
How to Activate It
Activation simply requires opening the Settings dialog. The very first option displayed is Automatic Processing. Once enabled, this setting remains active for the future until you choose to disable it. For new installations of iNMR, this step is not even necessary, as Automatic Processing is turned on by default.
Activating this feature automatically creates a dedicated folder
for scripts
(typically Documents/iNMR scripts) and places a file named autoexec.lua inside it.
Customizing Automatic Processing
Within the Settings dialog, simply click the Edit Script button to open the script in an external text editor. The file is written in Lua and is extensively commented. You can add or delete commands according to your specific needs. As soon as you save your changes, they become immediately operational.
If you accidentally corrupt or damage the file, the easiest fix is to move it to the trash: iNMR will automatically regenerate a fresh copy the next time you launch the application. If you want to regenerate it even faster, simply open the Settings dialog and click Edit Script again (or simply Close).
In theory, you can specify within the script which region of the spectrum to display—for instance, only the range from 0 to 10 ppm. However, this practice is discouraged, as any peak residing outside this window risks going completely unnoticed. The default script provided by iNMR always displays the full spectrum. If you prefer to print or display your spectra using a consistent format, we recommend saving your desired layout inside iNMR and selecting it at the end of the script via Format > Custom Format.
Check the frequency scale
The autoexec script performs this check only in a limited number of cases. Whenever possible, verify that the TMS signal is at 0 ppm or, if TMS is absent, that the residual solvent peak appears at its expected chemical shift. If necessary, correct the frequency scale. Better still, reference the spectrum correctly on the spectrometer before transferring it.
Other Things to Check
- The phase won't be completely perfect. Apply a small manual correction.
- If you care about peak frequencies, check that the lower peaks are included. Automated processes often miss them.
- You probably don't care about the solvent signal integral. Remove that integral.
- Automation shows you the full spectrum. It is often better to expand only the regions containing peaks.
Managing Exceptions
If you wish to return to the raw FID to inspect it or completely redo the processing manually (a practice often preferred by expert users to verify that data acquisition and transfer were completed without errors), simply use the File > Reload command. From that point, you can proceed with full manual processing.
If you only want to adjust specific details—such as fine-tuning the phase —simply use the corresponding individual command. To delete an integral, a single click with the Integrator tool is all it takes. iNMR is fully aware that altering upstream processing parameters (such as weighting, phase, or baseline) impacts integrals and peak frequencies. Because it tracks these dependencies, all values update dynamically in real time. You can safely forget about manual recalculations: iNMR handles everything automatically.
Naturally, there is no need to summarize the entire iNMR manual here to explain how to redo integration or peak picking from scratch.
Opening Files a Second Time
The autoexec.lua script is executed only when you open an FID for the very first time in iNMR. If you reopen a file that has already been processed and saved, the script will not run. Instead, iNMR reads the saved processing parameters from the file and reapplies them in a predefined order. Although this internal execution order may differ from the sequence in your script, it leads to the exact same result.
In practice, you will see the spectrum exactly as you left it the last time you saved it. In this respect, iNMR makes no distinction between spectra processed automatically or manually.