Substance assignment

In Substance assignment phase, you assign the interesting peaks to their respective substance. This makes the link between:

  • The track (either reference or sample) where the peak was located and its applied vial(s) (multiple applications possible in case of overspots), and

  • The substance assigned and the substance/vial couples defined in the Definition tab.

The Overview section displays the wavelength(s)/illumination(s) selected during the Integration. Indeed, for each substance, you can select and display the wavelength/illumination the substance has to be assigned to.

The main view is made of the following parts:

  • Substances table (top)

  • Profiles view (bottom left)

  • Substances view (bottom middle)

  • Tracks view (bottom right)

../../../../_images/assign.png

When going to the Substance assignment tab, each unassigned substance is automatically assigned, based on the 𝑅ꜰ required and Δ𝑅ꜰ required values defined in the Definition tab. When several peaks are in the range on a given track, the highest peak is chosen. Then, 𝑅ꜰ found and Δ𝑅ꜰ found values are computed, respectively as the mean 𝑅ꜰ value of the peaks found and as the minimal value possible containing all the peaks. The same applies when modifying manually the 𝑅ꜰ or Δ𝑅ꜰ values (see the next sections Profiles view and Substances view). In other words, the determination of the 𝑅ꜰ found and Δ𝑅ꜰ found values is semi-automatic.

Substances table

../../../../_images/assignsubstancetable.png

The table recalls the substances defined in the Definition tab and brings the following features:

  • The display of the 𝑅ꜰ, Δ𝑅ꜰ and wavelength values effectively used (identified as “found”) along with the values eventually configured during the definition (identified as “required”),

  • The On/Off switch for each substance, along with the display all/hide all buttons, allows the user to better focus on a specific substance when the peak separation is small.

  • It is possible to apply back 𝑅ꜰ required from 𝑅ꜰ found values, which can be useful during method development.

Profiles view

The Profiles viewer shows the track profiles of the selected wavelength in the Overview section. Depending on the configurations made during the Integration, the peaks and the tracks are only detected and shown on tracks switched On and within the Bounds defined. There is also a vertical zoom feature on the whole bottom view, which allows the user to focus on a specific portion of the track.

When a substance is selected, an overlay is displayed on the profiles viewer, corresponding to the Δ𝑅ꜰ range around the 𝑅ꜰ position found for the substance.

You can change the Δ𝑅ꜰ of the substance by dragging one of the dashed lines or one of the triangles:

../../../../_images/profileoverlay.png

Note

In case of the Multiple assignment mode and Range assignment mode, specific colors are used for the overlay.

Substances view

Each substance is displayed by a thumbnail (placed on the corresponding 𝑅ꜰ):

../../../../_images/thumb.png

The following actions are possible on each substance thumbnail:

  • Change the 𝑅ꜰ of the substance

    By dragging the thumbnail.

  • cmbThumbWl Select the used wavelength

    By selecting a wavelength in the combo-box.

  • btnThumbManual Manually assign a peak to the substance

    When switched on, you can select one peak per track. You can also unassign a peak by clicking on it. When you have finished the assignment for all tracks, switch off the button.

  • btnThumbView Display the assignment

    By clicking on the eye button the overlay on profiles view and tracks view is displayed. The column of the substance is also selected in the substance table.

Note

Performing a manual assignment does not trigger the automatic computation of the 𝑅ꜰ found and Δ𝑅ꜰ found values.

Important

Manually assigned peaks are lost when computing the 𝑅ꜰ found and Δ𝑅ꜰ found values.

Warning

Manual assignment gives you the choice to select any peak: it is possible to have two substances crossing across the plate, which may or may not be correct.

Tracks view

All active tracks are displayed. In case of a TLC Visualizer step, the pseudo tracks coming from the profile generation are shown, not the image itself:

../../../../_images/track.png

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

On each track, each detected peak is displayed by a small rectangle around the max. 𝑅ꜰ position (peak start and end aren’t displayed).

The color of the peak rectangle corresponds to:

  • Grey: peak without an assigned substance

  • Green: peak with an assigned substance

  • Yellow: assigned peak of the selected substance

When a substance is selected, an overlay is displayed on all tracks, the white band showing the Δ𝑅ꜰ found, and the dashed red line the 𝑅ꜰ found value used for the substance.

../../../../_images/trackoverlay.png

Note

A specific track (and its profile) can be selected by clicking on it. Multiple selection is not allowed.

Toolbar

The toolbar give access to some advanced functionalities:

  • btntracks Show all tracks: resets the selection of a specific track

  • btnreset Reset assignment: restart the automatic substance assignment

  • btnadd Add substance: you will be asked to click on a peak, a new substance will be automatically assigned to it

  • btncsv Export the substance assignment data to a CSV file (this is the same export as the one in the Peaks table, but limited to assigned peaks)