Iterative analyses

There are two ways to run iterative analysis: using SpinAdder or using ChemAdder. The following contains basic protocols with essential steps for both ways.

Iterative analysis using SpinAdder

1. Open the current case with SpinAdder by selecting QMSA → Open with SpinAdder.

   

2. Set broadening to 20 – 50 Hz by clicking the Broadening(F11) button.

   

3. Run AutoFit.

   

4. Remove broadening by clicking the BARTLETT text. If some signals do not overlap, check parameters and run AutoFit again.

   

5. Remove broadening and run QMTLS.

   

6. Release line widths (set WidthMode to Y or F) and run QMTLS.

   

7. In the final optimization the Gaussian line shape can also be released.

Iterative analysis using ChemAdder

1. Set broadening to 20 – 50 Hz.

   

2. Run Total Line Shape Fitting (With Broadening)

   

3. If some signals do not overlap, check parameters and run Total Line Shape Fitting (With Broadening)

4. Run Total Line Shape Fitting.

   

5. Release line widths and run Total Line Shape Fitting.

   

6. In the final optimization the Gaussian line shape can also be released.