Book and Media Review pubs.acs.org/jchemeduc
Review of ACD/Spectrus Processor, Version 2012 David R. Myers* and Johanna J. Schwartz Department of Chemistry, Bard College at Simon’s Rock, Great Barrington, Massachusetts 01230, United States ACD/Spectrus Processor, Version 2012 (Build 66513 15 Oct 2013) by Advanced Chemistry Development. ACD, Inc., Toronto, ON, Canada, 2012. Software program. http://www. acdlabs.com/ (accessed Mar 2014).
examining, which made it more difficult when viewing 2D spectra. When it came to 2D processing, Spectrus Processor really shone. When the correct SER file was dragged into the main window, the program processed the data with the type of 2D spectrum it represented (i.e., HMBC, HSQC, COSY, etc.) interwoven into the background. Referencing was again quite good, and the spectrum appeared properly scaled. MestReNova could handle 2D spectra, but the appearance of the processed spectrum was not nearly as appealing, and some significant cross-peaks were omitted. In addition, scaling the contours proved somewhat difficult. However, once these tasks were accomplished, the spectrum was as good as the one from Spectrus Processor. One of us (J.J.S., an undergraduate senior) found that spectral analysis was quite easy with Spectrus Processor. (J.J.S. did not get to use MestReNova, so no comparison could be made.) The ability to have all the spectra for a compound open simultaneously, along with the ChemSketch drawing of the molecule, made peak assignments and splitting quite facile, as selecting an atom in ChemSketch would highlight both the best peak assignment (in green) and other possible assignments (in yellow). However, this automation and integration of programs made it quite easy to become reliant on the program to do the peak-picking and integration, and made one wary of changing the analysis presented by the program to what one knew or believed to be correct. Both of us found that the toolbars in Spectrus Processor were crowded and that the help toolbar was not that helpful. Many buttons had multiple options with no real explanation of what the option was or why it might be useful in spectral analysis. In addition, sometimes with multiple windows open, the program would change the visual layout, making it difficult to restore the view one had previously. If the developers can work on uncluttering the toolbar and adding some explanation to the various functions, it would be a good improvement. Spectrus Processor also has the ability to work with other spectroscopic and spectrometric techniques, which is a feature many researchers should find appealing. For example, again employing the “drag-and-drop” modality, simply moving the FID file for an FT−IR into the working window produces a good spectrum with peak markers in place. Unlike the NMR spectra, however, a drawn structure does not lead to the identification of IR peaks as belonging to a specific functional group. Which functional groups could give rise to a particular peak are indicated when the cursor is placed on the peak; however, this seems separate from any proposed structure. This insufficiency is understandable, given the general difficulty in
A
CD/Spectrus Processor, version 2012 is spectral processing software that can be used “offline” to process and analyze spectral data, ensuring that valuable and expensive instrument time can be used to maximize the number of experiments that can be run while manipulation of data can be carried out away from the instrument. For the processing of NMR data, it was compared to MestReNova, a product of Mestrelabs Research, S.L. (Santiago de Compostela, Spain). The Spectrus Processor program comes with multiple spectral processing techniques available for NMR, LC (GC), UV, MS, IR, and other optical techniques, as well as ChemSketch (a chemical structure drawing module) and a database against which spectra and structures can be compared. It runs on the Windows platform, although Macintosh users can run it using either a Windows emulator or a Windows virtual machine. Both handled simple 1D 1H and 13C NMR spectra quite well. With Spectrus Processor, a simple “drag-and-drop” of the FID into the working window led to immediate processing and recognition of the type of spectrum (standard 1H or 13C) with the type interwoven into the background of the display. This ability will appeal to almost any user interested in getting to the spectral analysis. The solvent reference was also seamlessly set, with the table of solvents appearing as a ready option if the user chose to set the reference manually. Automatic peak-picking was good in both 1H and 13C mode, and the program knew to ignore the solvent reference; however, the automatic integration was not good. The program (in default mode) integrated the entire spectral range. This range could be changed; however, the operator has to know to do it and then to do it. Even with a drawn structure, although assignments were quite good, integration was still off yet could be reset relatively easily. One negative observation was that any comments an operator had put into the spectrum (other than the file name) were lost. By contrast, MestReNova did not offer a “drag-and-drop” modality; instead, one had to select and open the FID file first. This extra step was not a major drawback but merely a difference noted. The processing, however, was equally seamless and gave equally good results with any comments (including the file name) displayed on the processed spectrum. Automatic peak-picking and integration were good, and resetting an integral to a known value was quite easy, as the rest of the integrals then changed to be in proportion. One difficulty was that the comments were in such a small font that one had to strain to read which type of spectrum one was © 2014 American Chemical Society and Division of Chemical Education, Inc.
Published: March 21, 2014 628
dx.doi.org/10.1021/ed500190f | J. Chem. Educ. 2014, 91, 628−629
Journal of Chemical Education
Book and Media Review
accurate assignment of many IR peaks. Similar results were found for the processing of UV−vis spectra. In summary, ACD/Spectrus Processor was quite easy to use and gave spectral results that would be useful to practicing chemists. With the rest of the package (e.g., ChemSketch) included, Spectrus Processor would be a fine addition to any instructional or research laboratory.
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AUTHOR INFORMATION
Corresponding Author
*E-mail:
[email protected]. Notes
The authors declare no competing financial interest.
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dx.doi.org/10.1021/ed500190f | J. Chem. Educ. 2014, 91, 628−629
