Frequently Asked Questions

NMR

Q: Is the software compatible with a 64-bit OS?

A: Yes. Our software has been tested on Vista 64 and Windows 7 64-bit and has no significant issues. Our development team has worked hard to make the software run optimally on Windows 7.

Q: When installing the software on Windows 7, the default directory is C:\ACD12 instead of C:\Program Files\ACD12. Why is this?

A: This is an issue with Windows 7 and our installer. It doesn't matter which directory you choose to install the software.

Q: 1D NMR: How do I edit an overlapped multiplet?

A: After a multiplet has been picked in Shortcut Mode, the Multiplet Analysis dialog box can be accessed by clicking the multiplet label. From here, peaks can be de-selected and new multiplets can be picked.

Q: 2D NMR: How do I manually phase a spectrum?

A: Enter the Phasing mode and with Autoscale enabled, select a horizontal or vertical slice one side (e.g. right) of the spectrum and click Add. Select a second slice from the other side of the spectrum, and click Add. In the phasing area that appears at the top of the spectrum, the left and right mouse buttons can be clicked and dragged to correct the zero and zero and first order phase. Click Apply to view the changes to the spectrum, and accept the changes by clicking the green check mark. Tip: it often helps to change the color of each slice when adding.

Q: How do I report the coupling constants in journal format?

A: Open the Multiplet Analysis dialog as above. Select Report, and from here the multiplet report can be copied into your document. The format of the report can be edited easily, or changed to suit a range of different journals e.g. JOC, Tetrahedron, US Patent etc.

Q: Is it possible to launch NMR Processor by double clicking on a raw data file?

A: No, to open a raw data file, you can drag and drop the file into NMR Processor. This program is designed to import the raw files. Files which are saved in NMR Processor in *.esp format will open in the program directly but this cannot be done with the raw files.

Q: What does dark region mean?

A: A: This will grey out impurities or solvent peaks when you are applying verification on the spectrum.

Q: How do I overlay spectra?

A: In Full mode and with two spectra selected, click Tools->Transparent View->Collect.

Q: How do I create an array of 1D spectra?

A: There are two ways to do this. Firstly with Add mode selected in the top right hand corner, open the data files of interest. The data files should open within the same window with a default offset to distinguish between them. The second way is when viewing in Full mode, have several spectra open and selected; From the Series menu, click Collect Spectra and a new spectrum will be created containing all selected spectra. Arrayed spectra can be synchronously processed using Group Treatment mode.

Q: How accurate are your NMR Predictors?

A: This is a complex question as prediction accuracy for a structure depends on how well it is represented in our prediction database. In general, we are accurate to approx 0.1 ppm for 1H, and 1 ppm for 13C. The internal database can be augmented with user data for improved accuracy.

Q: How are user databases that are created for prediction incorporated?

A: It is possible to use experimental data from either the entire user database or selected entries. The training status of each entry can be changed by using the training menu commands and it is displayed on the bottom status bar in the Database window.  From the Training menu, choose Define List of Databases. This command opens the Multiple Databases Training dialog box, which allows the use of several user databases in spectra prediction. If nothing is defined in the dialog box, the predictions are done according to the internal NMR Database. If one or several user databases in the list are added, the priority of predictions would be given to the user data. It is not possible to exclude the internal database from the prediction.

Q: How do I change the solvents in NMR Predictors?

A: From the Options menu, choose Predict in Solvents.

Q: When I predict a molecule that contains exchangables, they all appear in one spot. Can this be modified?

A: From the Options menu, choose Shift Calculations and clear the Merge OH and NH Signals checkbox.

Q: I have predicted a mixture but it appears in the spectrum as equal concentration, can this be changed?

A: From the Tools menu, choose Define Mixture, and clear the Equimolar Mixture checkbox.

Q: I tried to predict a 1H NMR spectrum containing a Fluorine but do not see any splitting from the spectrum.

A: From the Options menu, choose Default Couplings, and ensure the H-F check box is selected.