- Metabolomics approaches
- General introduction
- Metabolic Fingerprinting
- Targeted Metabolomics
- Processing methods
- Quick Tutorial
- 1- Data preparation phase
- 2- View the spectra
- 3 - Interactive data processing
- 4 - Spectra Processing
- 5 - Bucketing
- 6 - Data Export
- 7 - Restore a session
- 8 - Batch mode execution
Interactive data processing
It is possible to navigate between tabs and then launch any processing in the order you want.
In addition, it is possible to cancel each treatment performed in the order in which it was made. The ‘Undo’ button gives the count of performed processing and that can therefore be cancelled.
However, the bucketing processing can be launched and cancelled independently of those performed through the ‘processing’ tab. Indeed, in the latter case, the different kinds of processing involve modifying the spectra themselves, while the bucketing only adds an information layer (the zone of each bucket). A good practice is to launch a bucketing in order to see what the problematic zones are (typically the misalignments). After solving these ones, a bucketing can be launched again in order to see if the problem was correctly solved. If not, the previous processing can be cancelled and replayed with other parameters.
Interaction with the spectra viewer
The processing panel is organized into two distinct areas: 1) the NMR spectra viewer at the top, and 2) the input masks of the different processing modules
How to capture a ppm range within a box?
A ppm range can be captured using the mouse to stick it in the suitable input box in order to process this ppm range
To select a ppm range:
- Toggle into 'capture' mode, then press down the left mouse button at the start of the range, then move the mouse up to the end of the range, then release the mouse button.
- Click on the textbox corresponding to the type of process you want to apply to this range. Textboxes that accept such ppm range capture have a purple outline.
Note: Instead of using the switch button, another way is to press down one of both 'Ctrl' or 'Alt' keys and maintain it down while you copy-paste the ppm zone, then release the key up.
How to capture / save images of the NMR spectra on your disk space ?
Simply by clicking on the right button of your mouse just on the spectra viewer (preferably at the ppm graduations) and the context menu appear, as shown below: