Before uploading the files to be analyzed the user must set the fitting parameters:
Window Length: This parameter sets the length of each filtering window, a large number in this parameter will result in smoother spectrum, which may lead to some loss of detail. Instead, a small number in this parameter will result in a filtered spectrum more similar to the original one also in term of noise. (Requirements: Greater or equal to the polynomial Order, Must be odd; Default: 23)
Polynomial Order: This parameter is used to set the order of the fitting polynomial for each filtering window. Higher order polynomials can be used to recover the oscillatory behavior of some spectral features. (Requirements: Must be greater or equal 2; Default:3)
Displacement factor: This parameter is used to set the displacement factor for the second derivative calculation. It is strongly advised to set it equal to the spectral resolution of the original spectrum. (Default:1.0)
Once the fitting parameters are confirmed the "+" icon should turn green and by pressing on it the user should be able to upload the files to be analyzed.
Files must be in CSV or TXT format, here 2 examples on how the file structure should be:
Click here to download the CSV example
Click here to download the TXT example
Once you're done, proceed
Once the files have been uploaded and the "proceed" button has been pressed. The plots of each file will appear on display. The fitted spectra are shown by default.
The side panel can be used to interact with the graphs.
Zoom: Select the spectral interval in which the user wants to search the peak and compute the second derivative in the point. The graph will be auytomatically zoomed in such interval. (Default: 1500, 1800)
Add: Add a graph to the view. The same can be obtained by clicking in the legend of each graph in the upper panel
Show Only: Show only the selected plot
Show All: Show all the plots
Remove: Remove one plot only from the view
Hide Only: Show all plots but the selected one
Hide All: Hide all the plots
In the drop-down menu over the Calculate button select the desired file to.
In this way, the peak will be searched in the selected interval and the second derivative in such position will be calculated.
Once clicked, results will be shown on the display.
A CSV file containing all the elaborated data can be also downloaded by pressing the download button.