Spectral lnterpretation DonaldL. Pavia, Trfnity Software, P.O. Box 960. Campton, NH 03223 Hardware: Components: Level and Subject:
Cost:
IBM PC. PS12. Mouseopt. Two disks, users manual College. NMR & IR SpecVal Interpretation $125 I
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Summary Ratlngs: Category EW 01 Use: ~ v b ~wa t t e Confenb r Pedagogic Valus: Student Reacllon:
Good
Excellent Excellent Excellem
Revlew Spectral Interpretation by Trinity Software is designed to assist in teaching the use of proton-NMR and Infrared Spectra for structural determination of organic molecules. Spectra of a chosen molecule can be shown on the monitor (actual spectra, not simulated) and studied with the assistance of menu-driven commands. The program can he used in two different ways. The instructor may choose an organic substance and discuss various features of the spectra, such as infrared absorption frequencies of functional groups, or splitting patterns of NMR resonances. Alternatively, a student is given an unknown and attempts to identify the structure from the given spectra and other molecular parameters. Helpful hints are presented, such as a listing of functional groups whieh may pnssibly produce a given peak an the spectrum. When the student has solved the structure, the program gives the correct structural formula otrhe unknown. Even though the packageeonrains only 18 different eramder of N M R and IR spectra of organic compounds, this software is compatible with "IR and NMR Simulator Data Disk Sets", also by Trinity Software, which gives the user access to over 500 different organic compounda
Hardware and Sofiware Requiremenis The program requires an IBM-PC or compatible with 256 K RAM, dual disk or floppy disk and hard drive, CGA graphics card or equivalent, and graphics monitor. The mouse is optional; although it is useful, it is not an essential requirement to use the software efficiently The program does not contain DOS. T o boot directly from the program disk, DOS will need to be installed on the disk. To facilitate this, an installation program is included on the disk.
m e -.--renroductions of actual NMR soeetra .----. tra, the integrated peak intensities are approximate, forcing some decisions to be made by the user as to the correct number of protons producing the peak. (4) A zoom feature allows magnification of portions of the displayed spectrum. For example, expansion of a peak split hy a methyl group clearly shows the quartet splittingpattern under high resolution. This feature is less useful for infrared spectra, since the lines are generally broad and few new features are shown upon expansion.
Documentation
Evaiuatlon I have found the program to be useful both for student and instructor. For teachingpurposes, the spectra shown on the monitor can he displayedusing an overhead proiector and LCD disdav panel. The software ;an be used direct6 id Elass to discuss various features of infrared and NMR spectra. For student use, the software acts as a tutorial, in whieh students can either study known spectra or try to solve unknowns. The program is most applicable to either sophomore-level Organic Chemistry or to senior-level Organic Spectral Interpretation classes. For beginning organic students, the instructor could introduce the software in the classraom, and use some simple examples (such as propenal); more complex examples can be studied in the organic laborstory under more private circumstances. In the upper-level courses,more advanced examples can he used to study subtle features of spectra, as well as to provide complicated unknown problems.
The accompanying documentation is well written, making the software relatively easy to use. Instructions for installation are included for both hard disk and floppy drives. There are also explicit explanations of all features of the program as well as a short tutorial session. (Note: I t is difficult to use this software without first reading the documentation since many of the features are not ohvious from a cursory glance a t the menus contained within the program.) There are two features which could he included in documentation in future versions of this package: an explicit instruction of the method used to select a menu option without the use of a mouse, and an index for the documentation.
Features The program has features which are useful in teaching structural determination. (1) The student is given percent composition and molecular weight and calculates the correct molecular formula from this data. To assist the student, a four-function (+, -, *, 0 calculator allows all empirical formula calculations to be performed directly on the screen. For advanced students who do not need practice in this technique, the molecular formula can be directly presented. (2) A notepad function gives a snatchpad where notes can he made and saved about particular features of the spectrum. A group of key functions (ALT-Char.) allows simple drawing of proposed structures along with any other information regarding the spectrum. The proposed structure may be displayed on the screen along with the spectrum, allowing group discussion of the structure. (3) The NMR spectrum can be integrated, and a "ruler" can be used to measure the integrated peak intensities. Since the spec-
Reviewed in This Issue
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Recommendations for improvemeni One feature of the software that I find disturbing is the lack of printing capabilities. The user must supply any printer driver (such as GRAPHICS.COM, available with some DOS versions) to print out the spectrum shown on the screen, and a simple screen dump w i l h o t work. Perhaps future versions of this software will include a builtin graphics feature. Far those users with hard disks, it is necessary to utilize the "CHOOSE DIRECTORY" feature of the "FILE" directory to change the directory from floppy to hard disk. This must be done each time that the software is booted. Perhaps this feature can be changed in future versions. There are some improvements which could be incorporated in future versions of this program which might improve the eduReviewer
Computer Learning Package DonaldL. Pavia. Spectral interpretation
Sidney H. Young
A82
George B. Kauffman Aubrey B. Gosnell George B. Kauffman
A83 A84 A84
Malcolm M. Renfrew
A84
Books
H. Harry Szrnant, Organic Building Blocks of the Chemical Industry Petr Munk, Introductionto Macromolecular Science The ACS Committee on Professional Training, American Chemical Society Directory of Graduate Research Ralph I. Freudenthaland Susan Loy Freudenthal. What You Need To Know To Live with Chemicals New Volumes in Continuing Series Titles of Interest Monoara~hs A82
Journal of Chemical Education
A87 A87 A87
cational facets of the program. (1) If the student suggests the presence of a particular functional group in the molecule, the program could indicate whether the choice was correct by an appropriate comment, showing the incorrect feature predicted by the student's choice. (2) For those students predicting the molecular formula from the empirical formula and molecular weight, the correct method of calculation is not presented. This could be added as an optional comment. (3) By treating the unknown as a game, with "awards" for correct guesses, student interest in use of the software might be stimulated.
Summary Spectral Interpretation is a good software package for studying the use of NMR and IR spectra for the purpose of structural determination of organic compounds. I t is fairly easy to use, and the package should stimulate interest in the subject. Sidney H. Young University of S a m Alabama Mobile. AL 36688
Organlc Bulldlng Blocks OI the Chemlcal Industry H. Harry Szmanl.Wiley-Interscience: New York. 1989. xv 716 pp. 15.4 X 23.3 cm. $75.00.
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The goals of this ingeniously organized, meticulously referenced and cross-referenced, thoroughly indexed (with a 78-page index), and up-to-date (references as Late as 1989) book are twofold. First, toanswer fundamental questions such as: What are industrial organic chemicals, and where do they come from? How are they made? Why should they he made on a commercial scale? What are the economic and other factors that affect their production levels and pricing? and what are the likely future trends in the demand and production pathways of a given material? Second, to provide a useful tool for teaching or self-learning of the organic portion of industrial chemistry in a systematic and comprehensive manner. Useful to both chemists and chemical engineers, this volume, in the case of the latter, is intended to fulfill Vladimir Haensel's recommendation that "Industrial chemistry, taught with an emphasis on why and how different processes originated, should help to develop a more complete chemical engineer" (Chem. Eng. Neus Jan. 19, 1987, 65(3),66). I t should also he of value to chemical engineers wishing to adjust to their "profession in flux" as the chemical industry shifts away "from commodity chemicals and petrochemicals and toward high-valueadded specialty chemicals" (Krieger, J. H. Chem. Ene. News Nov. 30.1987.65(48). , ~. . . . 7). This book developed from mimmgraphed handouts for s two-srm~ater,aix-crcdit course, "Industrial Aspects trf Chrmi~try," taught for a dozen years hy the author, now Adjunct Professor a t the University of Miami and a chemical consultant in Sanibel, Florida, when he was Chairman of the Department of Chemistry and Chemical Engineerine" at the Universitv of Detroit. The course was specifically designed to bridge the gap hetween academia and industry hy emphasizing the role that different materials play in the economy, the competitive processes by which they are produced, and (Continued on page A84) Volume 67
Number 3
March 1990
A83
