Preprocess Spectra

Construct a data preprocessing pipeline.

Inputs

  • Data: input data set
  • Reference: a reference data set used in some preprocessing methods

Outputs

  • Preprocessed Data: transformed data set
  • Preprocessor: preprocessing methods

The Preprocess Spectra widget applied several preprocessing methods to spectral data. You select the preprocessing method from the list and press the triangle button on the right to apply it. The order of the preprocessing matters, so to change the order of the preprocessing, just drag and drop the method to its proper place.

The input data for the selected method are displayed in the top plot, while the preprocessed data are displayed in the bottom plot.

You can observe each preprocessing step by pressing the triangle button on the right. To apply all of then and observe the final result plot, press Final preview. To output the data, press Commit.

The reference data set is processed along the input data: only the first preprocessor uses the reference as on the input. If the reference needs to stay fixed, split your preprocessing methods among multiple Preprocess Spectra widgets and connect references accordingly.

  1. Add a preprocessor.
  2. Preview plot with its editor menu like in the Spectra widget.
  3. Preview a single preprocessor (the upper plot will show its input, the plot below its output).
  4. Apply all the steps and observe the final result of preprocessing. Change the number of spectra shown in the plot.
  5. Press Commit to output the preprocessed data.

Preprocessing Methods

  • Cut (keep): Select the cutoff value of the spectral area you wish to keep.
  • Cut (remove): Select the cutoff value of the spectral area you wish to discard.
  • Gaussian smoothing: apply Gaussian smoothing.
  • Savitzky-Golay Filter: apply Savitzky-Golay filter.
  • Baseline Correction: correct the baseline
  • Normalize Spectra: apply normalization.
  • Integrate: compute integrals of selected area. Similar to the Integrate Spectra widget.
  • PCA denoising: denoise the data with PCA.
  • Transmittance to Absorbance: convert from transmittance to absorbance spectra.
  • Absorbance to Transmittance: convert absorbance spectra to transmittance.
  • Shift spectra: shift things around.
  • EMSC: special Norweigan method.

Example

Normally, we would use Preprocess Spectra at the beginning of the analysis. We will use the liver spectroscopy data from the Datasets widget.

In Preprocess Spectra we will select a couple of preprocessing methods and observe their output. First, let us use the Baseline Correction which removes the baseline from the spectra.

Then we will cut an area of interest with the Cut (keep) method. To set the area we wish to keep, drag the red lines left or right in the plot. You will see how the bottom changes with a change in selection.

To see the end result of preprocessing, press Final preview and once you are satisfied with the results, press Commit. We can observe the end result in a Spectra widget or use the preprocessed data in the downstream analysis.