Just paste the corresponding molecular structure over the spectrum and follow the menu 'Analysis/Predict/Predict & Compare', as shown in the picture below: Hovering the mouse over an atom will highlight the area on the spectrum corresponding to the simulated value for that atom. The user will be able to use this tool just by pasting the corresponding molecular structure over the spectrum and following the menu 'Analysis//Predict & Highlight/Predict', as shown in the picture below:
This feature will calculate in the background a simulation of the spectrum of the molecular structure present in the spectral window (with a real spectrum- Note it is a real spectrum here!) highlighting the expected chemical shifts when the user hovers the mouse over a proton or a carbon. In this case, follow the menu 'Molecule' and select the desired option: If you don't display the atom numbers and still want to know which peak belongs to which atom, just hover the mouse over the desired atom, (so that it becomes highlighted in a red box) and the corresponding signal in the spectrum will automatically highlight in blue (increasing slightly its intensity) or vice versa (hovering the mouse over the peak will highlight the corresponding atom on the molecular structure).Ī similar procedure will be followed to run X-Nuclei predictions: 31P, 19F, 15N, 17O, 29Si. it can be integrated, peak picking, etc). The spectrum can be analyzed as a real one (e.g. Then you will obtain the desired predicted spectrum as shown below: Right click on the molecule structure and select 'Predict Spectrum' ( 1H, 13C, 31P, 19F, 15N, 17O, 29Si). Support to 'drag & drop' operations are currently limited to ChemSketch. mol from IsisDraw but not drag&drop them. Bear in mind, that you are currently able to copy&paste. mol file by simply using the Open command exactly in the same way as it would be applied to a spectrum. Currently, molecular structures can be imported as a. (Updated on December 9th, 2021) Running Predictions
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