Mgears qNMR

You will need to install Mgears and the Batch qNMR plugin separately (with the applicable licenses), by following the menu 'File/Advanced Plugins' and clicking on the 'blue plus' button or just by dragging&dropping the XML file into Mnova.

Having the applicable licenses, you can run qNMR analysis in batch mode by following the menu 'Automation/Mgears' and making sure that you have selected the 'Concentration' and/or the Purity bricks (under the 'Plugins' tab):

From Input/Disk tab, you will be able to select the file locations in your hard disk. Clicking on the 'Automatic Inspection' button will check the datasets included in the Base Directory:

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If you click on the 'Toggle' button, you could select the masks for the spectra and molecules (instead of an automatic detection):

Mask: From here you will need to type a 'Path Mask' for your datasets describing how to open each of the spectra. All Operating System standard conventions apply (*, ?, !, etc.).

Selecting the Database tab will allow you to choose the input from existing Mnova databases:

You can also run Batch qNMR as a listener. Mnova can ´listen´ to a series of folders or drives and can grab data as is acquired and saved, and run the qNMR analysis automatically, saving the result in the selected folder. The settings for the qNMR listener can be selected under the 'Real Time' tab:

In this case, you will need to select the path of the dataset folder. If the folder contains a .mol file, the applicable molecule will be also loaded.

From the 'Processing' tab, you could replace the default solvent (this allows you to handle situations in which the solvent may be wrong in the parameters), add blind regions, use processing templates or enable your Advised processing settings:

Under the Plugins tab, you could select your Concentration or Purity settings:

You will find several tabs for your 'Calculations', 'Report', 'Concentration method', 'Multiplets Calculations options', 'Regions' and 'Integrations' settings (as you have in the qNMR single mode).

The Design tab will allow you to use a Layout template, whilst the Output tab will be used to select the folder containing your results (with the option to save them as Mnova documents, PDF, or to an existing Database):

The settings tab will be useful to select the masks for the automatic detections of your input (datasets and molecules):

Once the analysis has done the Mgears Viewer can be used to check the results. You would need to navigate to the “results” directory and select the 'data' subfolder”:

Clicking on each row, will load the dataset in Mnova to allow you to make changes if necessary. The changes made in the Mnova document will be automatically updated in the Viewer.

From the viewer, you can load/save/clear or copy the report to the clipboard (by default).

See also this application note.