JOURNRL OF
Chemical Education: Software Abstract for Volume 3 D, Number 2 WinDNMR: Dynamic NMR Spectra for Windows Hans J. Reich University of Wisconsin-Madison Madison. WI 53706-1396
This program was written specifically to demonstrate important concepts i n NMR spectroscopy. Varying spectral parameters to make a dynamic presentation of the resulting spectral changes aids i n understanding the more complex aspects of NMR spectroscopy. I n particular, the relat i o n s h i ~between the aowearance of a s ~ e c t r u mand the NMR p'arameters (che&al shift, coupli& constants, and line width) can be more easilv if the effects of . erasoed changes in these parameters can be viewed continuously. The program includes on-line help and is very easy to use. A
HPLC for Windows: A Computer Simulation of High-Performance Liquid Chromatography Robert C. Rittenhouse Walla Walla College College Place, WA 99324
HPLC for Windows is a new and updated version of a program previously published for DOS (2). I t includes a number of new features and has all the advantages of a Windows program. Like the earlier HPLC, i t combines emulation of a typical modem binary gradient HPLC system with sowhisticated modelinpof reversed-~hasecolumn behavior. The modeling, based primarily on the work of L. R. Snyder (3, 41, provides realistic chromatographic output for separations implemented over a broad range of operating conditions. The Droeram is intended as a ~ e d a m e i caid for people who want'to Larn HPLC theory andbrac%. As such, i t ~rovideseasv, inemensive access to manv of the features of a real i n s t r u k n t Gthout risk of damage, consumption of supplies, and the need for constant supervision. It can be used effectively in instrumentation courses as a training exercise prior to hands-on work with the real instrument. HPLC uses color graphic depictions of instrument modules, to create the "feel" of operating a n instrument. The simulated instrument, consists of six working modules:
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Sample Preparation Solvent Selection Column Selection Detector Instrument Control PsnelIGradient Programmer Computer Data System HPLC for Windows includes all of the features of the original HPLC program (5).These are described in detail in reference 5 . It also has these new features: Unknowns can be created with instructor-definedcamwsitian. I.'nknown.: cnn t w i o ~ k r d.so that S I U ~ P I I I Imust intbrpn.r a c h n r r n ~ t u ~tu ~ ~find m the u n k l w r n rumpuiltlun.
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Simulated N M R spectrum for AA'BB' system. Win DNMR. Other major program features include: Simulation of AB, AB2, ABX, ABC, ABCD, AA'BB', AAXX' patterns. First Order Multiplets of a nucleus coupled to others (e.g., the A part of AM3X4 or AMXY4 spectra). Spectra can be displayed in stick form or as Lorenzian lines. Spectral parameters are easily modified in a variety of ways. F u l l line-shape calculations of Dynamic NMR (DNMR)of 2 exehanang singlets WSpinj, 3 exchanging singlets (3-Spin), and 2 pairs of 2-spin systems are possible. Up to 10 simulations can be saved and restored. Spectra produced by PCNMR for Windows ( I ) can be loaded, displayed, and printed by WinDNMR. The spectra must have been Fourier transformed; WinDNMR cannot work with FID's. For accurate estimation of NMR parameters, any of the simulations can he performed while a n experimental spectrum is on the screen. Difference spectra (Spectrum - Simulation) are very useful for accurate Dynamic NMR line-shape fitting. Spectra, simulated spectra, andlor difference spectra can be copied to the Clipboard for transfer to other programs or printed directly. Here are some frequently asked questions that can be addressed with WinDNMR: W h y are the intensities of many multiplets distorted? Why don't equivalent nuclei show coupling to each other? Does it matter if coupling constants are positive or negative? Does coupling between equivalent nuclei affect the spectrum? 1086
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Sample files and unknuan; w n be s w e d to dlsk.
The instrument control panel is more generic. The computer data station can save chromatagrams to disk. High-resolution color graphics depict instrument functions. The improved user interface uses slide bars to set parameters and conforms to Windows conventions. HPLC for Windows assumes familiarity with the fundamental principles of liquid chromatography, including the concepts of elution, retention time, resolution, peak area, mobile phase; some knowledge of characteristics of reversed-phase columns i s helpful. This material is com-
monly covered in a junior- or senior-level instrumentation course. The program should not be considered a tutorial on HPLC or chromatography in general. Instead, it simulates very accurately the behavior that would occur if a student made the same choices and performed the same manipulations on a real instrument. As such it provides a wealth of first-hand experience about the characteristics of liquid chromatographic separations.
Videodisc Browser 2.0 Jerrold J. Jacobsen University of Wisconsin-Madison Madison. WI 537061396
Videodiscs provide quick, random access to a large number of short video c l i ~ and s images. but the amount of mat e r ~ a ava~lable l can make it difhu'lt to find the particular video r l i or ~ imaee that is needed. Com~utercontrolof the videodisc playe;can help by providing more convenient search capabilities and controlling video playback with the click of a n on-screen button. V~deodiscBrowser 2.0 takes wmputerized videodisc control one step further by providing many descriptions and points of view of a videodisc, each designed for a different way you can use video. It can be used with any videodisc for which descriptive data are available and can be customized to meet individual needs. AMacintosh version has already been published by JCE: Software (6).
About This Issue John W. Moore, Editor Jon L. Holmes and Nancy S. Gettys, Technical Editors University of Wisconsin-Madison Madison, WI 53706-1396 How to Use These Programs WinDNMR can be used either a s a lecture tool or for individual study and experimentation by students. I t is easy to learn to use the program, and so students can quickly develop t h e facility needed for individual study. WinDNMR does not simulate operation of a n NMR spectrometer, but rather deals with the changes that occur in spectra when chemical shifts andlor coupling constants are varied. Some of these NMR concepts are suitable for the sophomore organic course; many are more sophisticated and would be useful only in an advanced undergraduate spectroscopy course or in a graduate-level NMR course. As a flight simulator introduces pilots to the situations they may encounter, so a n instrument simulator provides a very realistic introduction to the operation of a scientific instrument. Students can easily and quickly practice making the decisions that will need to he made when they operate a real instrument, and a much broader range of chromatographic separations becomes available to them than would be possible with a real instrument. The pedagogic advantages of using the simulator both before and after students operate the real instrument are enormous. Videodisc Browser 2.0 provides simple and convenient way to show to a class video clips from three JCE: Software videodiscs: The Periodic Table, ChemDemos, and Titration Techniques (7,8, 9).I t can also be used in advance of a class or other presentation to prepare a script linkingvideo clips from different parts of the same side of a videodisc; these can be easily played hack in whatever sequence a teacher has chosen ahead of time.
Hardware and Software Requirements Programs in Series D of JCE: Software require Microsoft Windows version 3.1 or later and associated hardware as defined by Microsoft. We recommend a n IBM-PC or compatible computer with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such a s a n IBM VGA or Super VGA adapter with a compatible color monitor. DOS 5.0 or later is highly recommended. Supplied on 3.5-in. disks. There are additional requirements as noted below. For Videodisc Browser 2.0 a n 80486 or greater processor, a t least 6 MB of RAM, and a 13-in. or larger monitor are strongly recommended. A Windows MCI driver appropriate for your videodisc player must be installed. Drivers for Pioneer (except the LD-V6000 series) and Sony players are included with the Videodisc Browser 2.0 software. Consult your videodisc player dealer about obtaining Windows MCI drivers for other players. A Level 3, CAV videodisc must be connected to vour comnuter throueh a se.laver " rial port with an appropriate cable. Supp(~rt(dplayers include Pioneer 1.1)-VP200. LD-V4200. LD-\'4400. and 1.1)V8000; Sony LDP-1200, LDP-1450, LDP-1500, LDP-1550, LDP-2000, and LDP-3600. Avideo monitor, such as a television set, is needed to view the video.
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Citations 1. Bemis, J. M.. PCNMR for Windows, J Chem Educ.: Soifware, 1994, SP 7. 2. Rittenhouse, R. C . J. Chem Educ.:Soifruore,1988, 1 B , N a 2, 3. Snyder, L.R.; Dolan, J. W.; Gant.J. R. J Chmmologr 1979,165.3. 4. Dolan, J. W:Gant, J. R.:Snyder,L. R. J Chromotogr. 1979,165,31. 5. Rittenhoure. R. C. J. Chem Educ., 1988, 651121. 1050-1061. 6. Jacobsen, J. J. J Chem Edue.: SoPiuom, 1995. 7 C, No. 2. 7. Banks. A. J . The Periodic Table Yideadisc, 2nd ed.. J. Chem Educ.: Soifwon, 1995. SP-I. 2nd ed. 8. ChemDemos V~deodisc.J. Cham. Educ.:Sofluars. 1895, SP-8. 9. Titrarion TeehdsuesRdeodisc, J. Chem Educ.: Soifware, 1895, SP-9.
Ordering and lnformation To Order This Software Journal of Chemical Education: Software (often called JCE: Software) is a publication of the Journal of Chemical Education. There is a n Order Form card inserted in this issue that provides price and other ordering information. If this card is not available or if you need additional information. contact: JCE: Software. Universitv of Wisconsinad is on, 1101 university ~ " e n u e ,~ a d k o n WI , 537061396; Phone: 6081262-5153 or 1-800-991-5534; FAX: 6081265-8094; E-mail:
[email protected]. Electronic Delivery of lnformation Information about all of our publications (including abstracts, descriptions, updates, etc.) is also available on Internet Gopher: jchemed.chem.wisc.edu and on our World Wide Web site: http:lljchemed.chem.wisc.edu, using a browser such as Netscape or Mosaic. Volume 72 Number 12 December 1995
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