Troubleshooting Automatic Multipeak Batch Fitting
I am working with a spectral dataset containing many samples and would like to perform fitting using the Automatic Multipeak Batch Fitting feature in the MultiPeak Fit package. Although the dataset fitting itself is successful, I am having trouble obtaining results that differ from those obtained when fitting a single spectrum from the dataset using the MultiPeak Fit package. Given the large number of samples, it is not practical to repeat the single spectrum fitting process multiple times.
The procedure I follow for single spectrum fitting is as follows:
1. Load the MultiPeak Fit package by selecting “Analysis → Packages → Multipeak Fitting” from the menu bar.
2. In the “Start and Manage Multipeak Fit Sets” window, select the Y wave (in this case, a 1D wave from one of the spectra in the dataset) and the corresponding X wave, then click the “Start New Set” button.
3. In the panel, click the “Auto-locate Peaks Now” button.
4. In the “Set Type for All Peaks” section, change the peak shape from Gauss to Lorentzian.
5. Click the “Do Fit” button to perform the fitting.
How can I achieve similar results using Automatic Multipeak Batch Fitting?
You are not writing what is different in the Automatic Multipeak Batch Fitting results. Do you get a different number of peaks, different values or something else? If you just use the Auto Locate button in Multipeak Fit and do nothing else (i.e., adjusting the peak after the fact), then I think the Batch Fit outcome should be pretty much the same. Make sure to select Lorentzian as Peak Type in the Batch Fit panel. If possible, please post a minimal data set together with a detailed explanation of what you expect and what is not working for you. It would also be possible to use a Multipeak Fit set as initial guess for batch fitting, but before laying out all the details, let's try first to make it work for you without.
August 23, 2024 at 02:31 am - Permalink