The importance of spectroscopy to the practice of organic chemistry cannot be overstated. Therefore, helping students learn how to interpret spectra is an essential component of any organic chemistry course. Spectroscopy for Schools and Colleges is an interactive CD-ROM for college level students and teachers, designed to assist learning or teaching the fundamentals of spectroscopy in organic chemistry. Produced by the Royal Society of Chemistry, this low cost, dual platform CD¹ boasts a wide array of tools for facilitating and enhancing the teaching of spectroscopy. Single copies may be networked, so it unnecessary to purchase multiple copies or site licenses.

Despite certain limitations, Spectroscopy for Schools and Colleges could certainly aid in teaching beginning organic chemistry students various aspects of spectroscopic analysis. Among the helpful features of this CD is a database of 26 compounds comprising a broad variety of functional groups. For each compound, the following are provided: ¹H NMR, IR, MS, physical data, and the results of various chemical tests. Compounds may be displayed one at a time, or all at once, with or without "annotations" (labels for key peaks in the spectrum showing the structural feature responsible for the peak). For any given compound, the user can choose to display all types of spectra simultaneously or, if preferred, only one type. Thus, an instructor covering infrared spectroscopy, for example, could choose to run through the IR spectra for several illustrative compounds, noting the differing features of the spectra that allow structural information to be gleaned. Alternatively, the instructor could show the interplay of spectroscopic data of different types as these data are brought to bear on a single compound, an "unknown", while determining its structure.

A second feature is the "Tutorial" mode, which allows students to see explicitly—for five of the 26 compounds—the bonds, protons, or molecular fragments that are responsible for producing selected signals within the IR, NMR, or MS of a compound. In this mode, a ball-and-stick model is shown alongside the spectrum. Clicking on certain peaks in the IR excites vibration (in the model) of the bond responsible for the absorbance. Fittingly, low frequency bonds oscillate slowly, while high frequency bonds vibrate more rapidly. Likewise, clicking on any signal within the NMR causes the corresponding hydrogen atoms to blink on and off. Selecting key peaks within the MS causes the model to cleave, leaving behind a cationic fragment that remains colored while the rest of the model turns gray. These visual cues serve to remind students of the molecular-level physical processes responsible for the appearance of the spectrum.

The "Problems" mode is perhaps the most useful to students. It allows them to go through the database in random order, as a series of unknowns. The compounds are segregated into "easy" and "hard" groups. When an unknown is selected, a brief description is given (water solubility and acid–base properties), and students can then select to view any or all of the spectra and/or the results of chemical tests. Users input answers by choosing from an alphabetical list of the 26 possibilities, displayed for the most part as IUPAC names. Immediate feedback helps reinforce learning.

A series of Reference cards are also provided to assist students in unknown identification. The spectroscopy cards supply standard information: group frequencies (IR), chemical shift ranges for various types of protons (NMR), and common fragments corresponding to certain masses (MS). The tests card gives descriptions of four common functional group tests: Brady's reagent (for ketones and aldehydes), Fehling's or Benedict's solution (for aldehydes only), bromine solution (fast decolorization for alkenes versus slow decolorization for aldehydes or ketones possessing α-hydrogens), and aqueous sodium bicarbonate (effervescence with carboxylic acids or phenols). Conveniently the Reference cards are opened in a window separate from the problems, so one can view the card and the spectrum simultaneously.

Finally, a series of 5-minute videos are available that briefly explain and describe the theory and practice of each of the three forms of spectroscopy. These movies, best viewed with the Windows Media Player, could be shown prior to allowing students to use the laboratory spectrometers, or in place of lecture coverage on how these machines are employed in laboratory settings. For schools that do not have spectrometers of their own, the videos could serve as a way of giving students a sense of what's involved in operating the instruments.

Spectroscopy for Schools and Colleges is easy to set up and use. Although the CD comes with very limited printed instructions, setting up and launching the program is completely transparent. An on-screen Help page is also available that describes the system requirements and setup instructions. The software is optimized for Internet Explorer Version 5.0—which is included on the CD—but it also works on Netscape Navigator without any significant problems. The program can be run directly from the CD, or you can copy the entire package (335 MB!) and run it from your hard drive. The software can also be delivered from a server in your local area network.

Although Spectroscopy for Schools and Colleges has many useful features to recommend it, the program is not without flaws. Probably the biggest annoyance is the lack of consistency in how the NMR spectra were recorded and displayed. Regrettably, these quirks are not noted on the spectra themselves. Instead, explanations of possibly confusing features in the NMR spectra are relegated to the Notes section of the CD. Instructors must be sure to have their students carefully review the Notes prior to attempting any of the problems.

By contrast with the NMR spectra, the IR and mass spectra are relatively free of confusing display problems. However, some of the IR spectra show adventitious –OH absorbances, presumably due to contamination by water. Again, by simply noting on the spectra themselves that these bands are artifacts that should be ignored during attempted interpretation, the authors could have saved students substantial wasted time. Students are understandably annoyed when, after hours of fruitless effort, they realize they've been sent on a fool's errand, trying to insert a non-existent hydroxyl group into their proposed structure.

On a component-by-component basis, Spectroscopy for Schools and Colleges does not shine brightly against the light of other software that performs comparable functions. (The online portion of this review lists a few of these comparisons explicitly.) Nevertheless, you may well wish to add this CD to your software collection. Why? Because it includes an extremely wide variety of features in a single package. There are many other pieces of software, taken collectively, that perform the same functions as Spectroscopy for Schools and Colleges. However, very few of these feature the one-stop shopping available here. Also, the introductory level at which the material is presented makes this CD a suitable entry point for beginners, and provides an appropriate warm-up for more detailed treatments of organic spectroscopy. Assuming the instructor is willing to take the time to give his or her students appropriate warnings about the quirky features of certain spectra, Spectroscopy for Schools and Colleges could be a useful tool for teaching spectroscopy.

Supplemental Material

Available in this issue of JCE Online is an expanded version of this review that elaborates specific problems seen in the display of various spectra and that offers comparisons between Spectroscopy for Schools and Colleges and related software. Also available is a worksheet that guides students through the use of the CD, thus steering them clear of time-consuming pitfalls, as well as a summary of Penn State Schuylkill students' comments about their experiences with Spectroscopy for Schools and Colleges.

Note

1. According to the literature that accompanied the review copy, all post-secondary schools in the UK received a free copy of the CD, which can be networked if desired. Additional copies may be purchased.