Routine Processing of a ¹H Spectrum
With the default configuration, seeing the FID after opening a spectrum means that the spectrum has never been processed with iNMR before. You can choose between standard processing, which only requires a few mouse clicks, or custom processing. The palette offers rapid access to the most frequently used functions. Open the palette with the command Tools > Palette. The tooltip (yellow tip) that appears when you hover the mouse over an icon tells you which command it corresponds to. When this manual says to use a command, you are free to choose it from the palette or from a menu or to use the corresponding keyboard shortcut.
To Process a Generic ¹H Spectrum:
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Open the file containing the spectrum.
On the Mac, you can alternatively drag the folder containing the spectrum onto the iNMR icon. -
Choose the command Process > FT now.
This command applies the standard processing automatically. On the Mac it appears when you hold down the alt key. If you prefer custom processing, choose, instead, Process > Fourier Transform. It opens a dialog for setting zero-filling, weighting and other options. -
Adjust the amplification, if necessary.
A double-click inside the plot area changes the amplification so that the tallest peak fits in the window. The plus and minus keys have an intuitive effect on amplification. -
Correct the Phase.
iNMR has already applied a rough automatic correction. If this is not enough, either choose Process > Automatic Phase or correct the phase manually. -
Correct the Baseline.
Choose Process > Baseline Correction and click OK or, to make things faster, click the corresponding icon (slope with a gear). -
Calibrate the Frequency axis.
Right-click the reference peak, choose Reference Scale and enter the correct ppm value. - Define the Integral Regions.
- Automatically: choose View > Auto-Integrate.
- With the Integrator tool: drag over each multiplet.
- Without the tool: select each region with the mouse and press “i” on the keyboard.
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To normalize the numerical values:
Pick the integrator tool; double-click an integral; enter the normalized value. -
Pick the Peaks.
Select the peak-picker tool, click at the desired threshold level and drag over the regions of interest. The threshold should be above the noise and below the peaks you want to detect. -
Extract Chemical Shifts and Coupling Constants.
Choose View > J couplings to open the module called J Manager; select a multiplet and press “e” on the keyboard. To generate a formatted list, click the icon report, in the J Manager.
This is only one possible workflow. Most commands offer alternative methods, shortcuts and advanced options.