File Exchange > Data Analysis >    Peak Deconvolution

Author:
OriginLab Technical Support
Date Added:
4/15/2018
Last Update:
4/12/2024
Downloads (90 Days):
1826
Total Ratings:
24
File Size:
1799 KB
Average Rating:
File Name:
Peak Decon...on.opx
File Version:
2.20
Minimum Versions:
License:
Free
Type:
App
Summary:

Offer an intuitive and interactive interface to perform peak analysis.

Screen Shot and Video:
Description:

  • Purpose
    This app is capable of performing peak analysis intuitively and interactively. It is able to define baseline, then detect the peaks, and fit peaks.
  • Installation
    Download the file "Peak Deconvolution.opx", and then drag-and-drop onto the Origin workspace. An icon will appear in the Apps gallery window.
  • Operation
    Click a worksheet with XY data to make it active, and then click the app icon to bring up the dialog. Then you can customize baseline, find peaks and fit peaks, intuitively and interactively.

Dialog Settings:

  • Top Preview Panel: By default, it only shows the source data plot, baseline plot and the fitted plot. You can also toggle two buttons to show/hide 2nd derivative plot and residual plot respectively. These two buttons are described in Bottom Right Panel below.
  • Bottom Left Panel
    • Baseline Tab: Please refer to Baseline Mode.
      • Subtract Baseline & Close: Subtract baseline, output the subtracted data and baseline data, and then close dialog.
    • Peaks Tab: Please refer to Find Peaks.
      • Allow Auto Peak Fit If Less Than: If the found peaks are less than this specified value, it will do peak fit (parameter initialization) automatically. If the found peaks are greater or equal to this value, you need to use Init Fit button to initialize parameter if you want to.
      • Re-find Peak for Each Dataset in Batch: If checked, it would re-find peak based on current peak finding settings for each dataset when performing batch fitting.
      • Init Fit: Do peak fit initialization.
      • Peak Finding Settings:
      • Find Peak & Close: Find peak for current data, report the result and close dialog.
    • Save/Load Tab
      • Save Settings: Save the settings as file.
      • Load Settings: Load settings from file.
      • Delete Settings: Delete settings file.
  • Bottom Right Panel
    • Buttons in the Top of Panel (From Left to Right):
      • Show/hide the 2nd derivative plot.
      • Show/hide the residual plot.
      • Tune each peak individually. When clicking this button, it goes to the mode for tuning each peak individually, then you can change each peak's position and width.
      • Show/hide peak marker.
      • Change the content of peak label. By default, the peak's X value is shown as label, you can click this button to change the content, including X value, Y value, peak index, XY value pair sequentially.
      • Rotate the peak label. Click this button to rotate the peak label by 90 degrees counter-clockwise.
      • Change the position of peak label. Positions include top, bottom, center, left and right.
      • Reinit parameters. Reinitialize the peak parameters for fitting.
      • Get chi-square. The reduced chi-square value is shown as flyout.
      • Do 1 iteration. Perform 1 iteration for the peak fitting.
      • Fit until converged. Perform the fitting until converged or the specified max number of iteration is reached.
      • Switch to previous data. Change the data to the previous XY in the worksheet.
      • Switch to next data. Change the data to the next XY in the worksheet.
      • Output summary report for current data.
      • Batch peak fitting for all data in worksheet. Do the batch peak fitting for all the XY data in worksheet, and a summary is created for all the XY data.
      • Create report for current data.
    • Parameters Tab
      • Auto Parameter Initialization: If checked, parameter is initialized automatically.
      • Parameter Table: This table is for showing the fitting parameters of peaks. In this table, you can do the following settings:
        • Specify the baseline for fitting if you have fitted baseline with peaks, also change the fitting function for each peak individually.
        • Specify if share parameters.
        • Fix parameters.
        • Specify the initial parameters.
        • Specify lower bound and upper bound for parameters.
      • Dropdown in the Bottom: Change the peak function for all peaks.
      • Buttons in the Bottom (From Left to Right): Please refer to Fit Parameters.
        • Reorder peaks based on sorted peaks. Reorder the peaks for fitting, based on the sorted peaks.
        • Sort peaks position in table. Sort the peaks according to the settings. It just changes the peak position showing in the table, but not for fitting.
        • Fix/release baseline parameter. Fix or release baseline parameter.
        • Fix/release peak center parameter. Fix or release the parameters for peak center.
        • Fix/release peak width parameter. Fix or release the parameters for peak width.
        • Share all peak width parameters. Apply the current highlight width parameter to other peaks. The highlight row needs to be width row.
        • Apply value to all corresponding parameters. Apply the highlight parameter to the corresponding parameters of other peaks.
        • Set bounds for peaks.
        • Apply bounds to all corresponding parameter. Apply the highlight bounds to the corresponding parameters of other peaks.
      • Show Notice: If checked, the error/warning/result message will show as flyout. If clear this checkbox, no message shows.
    • Fit Control Tab
      • Max. Number of Iterations: Specify the max number of iterations for peak fitting.
      • Tolerance: Specify the tolerance for peak fitting.
      • Enable Constraints: Check this to enable constraints for peak fitting.
      • Constraints: When Enable Constraints is checked, this is for the specified constraints.
    • Result Settings Tab

Updates:

v2.2 Add fit stats for batch peak fitting summary
v2.1 Fix bug for not showing labels in result graph
v2.0 Add support for batch processing with plots from graph with data range
v1.9 Add buttons for zooming and rescaling
v1.8 Fixed bug of tuning peak issue
v1.7 Improved initial parameters for LogNormal function, fixed bug of not work in Origin 2022
v1.6 Fixed bug of not work in Origin 2021b
v1.5 Fixed bug of not showing the whole dialog
v1.4 Fixed bug of switching fitting function
v1.3 Fixed bug of switching data, added baseline subtraction goal and peak finding goal
v1.2 Support for active plot in graph
v1.1 Improved dialog opening speed for large data

Reviews and Comments:
10/06/2023OriginLabHi silveira,

It appears the tool failed to find the peaks for other spectrums. Could you use the link below to start a service ticket to share your data with us to check?
https://www.originlab.com/restricted/support/newticket.aspx?c=3

10/06/2023silveiraHi: I have been using the app and it does fit well multiple peaks under one curve. When I want to do the batch processing for the whole worksheet (all similar curves) it only finds one peak for each instead of the desired three. How can I get the same multiple peak deconvolution for all the batch?

08/01/2023vadimtrepalin94The app is useful and pretty easy to use, I like it so far.
For the development team, it would be nice to have an option of selecting data range that you want to fit. Sometimes I have spectra with artifacts that I want to exclude from the fitting, but the app does not allow it (or I couldn't find such function).
Also, I do have from to time the same issue as valrossi89, when manual peak adding does not work (I simply don't have a crosshair and cannot add any peak). Reinstalling app helps, but the issue reappears eventually.

07/24/2023OriginLabHi zhiyinggao,
Please send us the project file with the fit error,
https://www.originlab.com/restricted/support/newticket.aspx?c=3

07/21/2023zhiyinggaoThis is the error 95% of the time I use peak fitting "Failed to update peak fit and fitted plot"

07/21/2023zhiyinggaoThere is always peak fit error!

05/09/2023OriginLabHi valrossi89,
We are unable to reproduce the issue you are experiencing. We tried with several versions of Origin.
Plese use this link below to submit a support ticket:
https://www.originlab.com/restricted/support/newticket.aspx?c=3
Attach your data/Origin project to the ticket and please also let us know what version of OriginPro you are using (you can find that from Help->About menu in Origin)

05/09/2023valrossi89Hi,
there is something not right with the app. no matter what data I upload, the peak deconvolution does not work. After selecting the peaks, clicking the "do 1 iteration" option doesn't produce any change, similarly if I click it multiple times. Similarly if I click "fit until converge". I have uninstalled the app already twice and it doesn't fix the problem. I have used the app months before and i was working perfectly. Can you please advice?

03/02/2023OriginLabHi valrossi89,
Please try to reinstall the App. That is, right click the Peak Deconvolution App icon in App Gallery, and select “Uninstall”. Then redownload the App from this page and install it again.

03/01/2023valrossi89Hi,
I am using this app (which I think a great tool for peak deconvolution), but all of the sudden I cannot add peaks anymore. when I click the "Add" button in the peaks tab I can see the spectrum but I cant add the position of new peaks. Can you please help me with this? I tried closing the software and restart the pc, or opening a new file and creating a new project, nothing seems to fix it.

Thank you

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