Integration

In integration, you can refine the data, and detect peaks.

../../../_images/integration.png

The view is made of three main parts:

Overview

../../../_images/integration_overview.png

It displays all your profiles data as a tree, ordered by HPTLC step / instrument and by wavelength (or illumination). You can select which step and wavelength you want to use in the evaluation.

Note

It is only possible to select one HPTLC step / instrument

If you need to use two or more steps, you should create new evaluation tabs for the other steps.

You can either select a whole HPTLC step / instrument, or only some of the wavelengths.

Important

Only selected data will be available in the next evaluation steps.

It is also possible to hide a specific track of the different profile view of evaluation: switch the track from imgTrackOn to imgTrackOff

Note

For the Visualizer step, you need first to generate profile data in Data View , and if not already done, the step will be marked with imgVisuWarn .

To the right of the track number, the type of sequence is displayed, imgReference for reference and imgSample for sample. The icons have tooltips displaying the application in details.

Peaks table

Note

The peaks table is not visible in btnEasy

The peaks table has 2 modes:

  • When a track is selected in the Overview, all the characteristics of the peaks of this track are displayed:

../../../_images/integration_peaks.png

  • Max Rf: the Rf position where the maximum height was found

  • Height: the maximum height of the peak

  • Height %: the height of the peak relative to the sum of the heights of all peaks detected for this track

  • Start Rf: the start Rf position of the peak

  • Start Height: the height at the start Rf position

  • End Rf: the end Rf position of the peak

  • End Height: the height at the end Rf position

  • Area: the area of peak (obtained by discrete integration of all the profile points between Start Rf and End Rf)

  • Area %: the area of the peak relative to the sum of the areas of all peaks detected for this track

  • Assigned to: this field displays a combo box used to see and configure the substance associated to the peak. The combo box allows you to delete an existing assignment (– Not assigned – option), choose a substance already defined in the evaluation, or create a new substance (– Create substance – option). In this last case, the substance will have a generic name by default, modifiable in Definition.

  • btnDeletePeak : delete the peak (see Manual peak edition)

  • Manual peak: indicates whether the peak has been manually edited or not (see Manual peak edition)

On top of the peak table, some peak-related actions are available (see Manual peak edition):

  • btnPeakAdd Add a new peak,

  • btnPeakClear Delete all peaks of the current track.

  • When a step or a wavelength is selected in the Overview, the peaks table only shows the number of peaks detected and a CSV export button. The CSV export contains a simple table containing the following fields for each detected peak:

    • Wavelength or illumination,

    • The track number,

    • All the fields displayed when a track is selected in Overview.

Profiles view

The Profiles viewer can be used here in both 2D and 3D, for one or several tracks.

Integration tools

On the right, you have the different integration tools. Different modes allow the settings of expert parameters:

  • btnEasy

    Easy : the main integration tools can be activated/deactivated but not configured, and the peak table is not shown. Use this mode when the default integration parameters work well.

../../../_images/toolsEasy.png
  • btnManual

    Manual : advanced baseline and peak detection features are enabled, and the peak table is shown. Use this mode to perform the integration manually.

../../../_images/toolsManual.png
  • btnExpert

    Expert : all available features are accessible. Use this mode to configure advanced features such as smoothing parameters and dual wavelength.

../../../_images/toolsExpert.png

Note

The default mode can be selected in Display Options, see Default integration mode .

Bounds

Bounds will allow you to only use the data between the start and end bound (in Rf unit).

  • Clip outside: will also hide the data outside bounds

Smoothing

Profile raw data usually have some noise, which can adversely affect the peak detection. With smoothing, you can remove this noise.

  • Savitzky Golay (SG)

  • Moving average (MA)

  • Gauss

For each algorithm, a window or width can be adjusted to specify the amount of noise filtered.

Baseline

Most plates don’t have a perfect background, therefore you should remove this baseline for better results.

You can display the detected baseline with the button btnDisplayBasline.

Dual Wavelength

In some rare cases, it can be interesting to subtract a wavelength from another. When choosing a wavelength/illumination in the combobox, its track are subtracted from each track of the current step.

Peaks

  • Optional Quadratic Interpolation (OQI)

  • Gauss

Peak detection with both algorithms can be adjusted for Separation, Sensitivity and Threshold.

Also, peaks can be manual adjusted with Manual peak edition.