Q-Tools
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NMR Software from the University of Kansas
Q-Tools The Instrumentation Design Laboratory at the University of Kansas has produced set of software packages which were prepared by Dr. Kenneth Ratzlaff and Ric Roggero, respectively director and programmer of the IDL, in response to needs defined by the director of the NMR facility, Dr. David VanderVelde. Each has been extensively tested in this and other laboratories by NMR professionals.

 

  • QSim is used both by undergraduate students in their organic and physical labs and by trainee users. This training allows students to make use of the instrument with enough efficiency that many more students are able to gain some access to the instrument.

     

  • QZ2HP arose from the need for a plotter which was more reliable than the original unit and which could hold enough paper for automated overnight runs. The LaserJet can now provide high-quality output.

     

  • QLoC helps to solve a management problem: billing. It has been permanently mounted on all high-field instruments to log the use of each operator.

     

  • QXC deals with the challenge of moving data from the QE to a PC via diskette since the Nicolet format is fully incompatible with that of the PC. Secondarily, it is used to convert the data into the format needed by Felix (Hare Research), NUTS (Acorn NMR) and other NMR data processing packages.

     

Instrumentation Design Laboratory
Department of Chemistry
The University of Kansas
Lawrence, Kansas 66045-0046
FAX: 785/864-5396
E-Mail: ratzlaff@eureka.chem.ku.edu

 


QSIM is a faithful simulator of the "CHARM" menu operation of the QE instrument for training new users. The menus and their operation are precisely reproduced with the addition of pop-up help messages in windows. These messages may be generated automatically with each menu selection (for novice users) or upon request. Operator errors also generate help windows and restore operation gracefully.

The QSIM menus can be edited so that if the menus on the QE are customized, the simulator can be too. The help messages can also be edited (with WordPerfect) to meet the needs of the local installation. Physical operations, such as changing samples, are simulated in action windows. The package comes with a collection of "samples" with 1H and 13C spectra; a technique for importing actual QE spectra of the users choice is available in conjunction with QXC. The simulated acquisition shows the effects of signal averaging (particularly in the carbon acquisitions) on the FID and the resultant spectra. Quality hard-copy generation to HPGL devices is included. QSIM is optimized for network operation (ideal for a teaching lab) but performs just as well on a stand-alone machine.

QSIM requires a PC computer with DOS 3.0 or above and Hercules, EGA, or VGA graphics. The simulation is most faithful with VGA color, at least a 16MHz 80386 CPU and an optional math co-processor.


QZ2HP improves plotting on the QE. This utility accepts the serial output from the QE in Zeta GML (Graphics Machine Language) and translates it in real time into HPGL (Hewlett-Packard plotter) code. The output is compatible with your choice of HPGL-compatible devices: a plotter, an HP LaserJet II printer with "Plotter-in-a-Cartridge" (Pacific Data), an HP LaserJet III printer (with or without the cartridge), or a QMS printer.
Simultaneously with this process, the plotted image is displayed on the computer screen.

This system conveys several important advantages:

 

  • Laser printers are highly reliable, inexpensive to operate, and have a large paper capacity for unattended overnight operation using the sample changer.
  • The relative resolution of the laser printer equals that of the Zeta even though the output takes a convenient 8½ by 11 format.
QZ2HP requires a PC computer running DOS 3.0 or above with a serial port, a port for the output device and Hercules, EGA, or VGA graphics. An 80286 or faster CPU with co-processor is recommended.
QLoC is a "Pop-Up" (i.e., Terminate-and-Stay-Ready or TSR) utility for validating and logging users. Billing and verification are greatly simplified.

After installation, a key combination will display a window within the current application. A user starting a session on the instrument enters a name which is checked in the user database. Subsequently, password and user status are checked.

At the end of the session, the user again activates the utility and enters the log-off command; a record will be stored on disk including name, charge account, time, elapsed time, and charge rate. The record format is "comma and quote delimited" for easy import into common spreadsheets and databases. QLoC supports a multi-level rate structure based on the time of day and day of week.

If a small circuit is added (described in the documentation), the keyboard of the instrument is enabled at logon; the keyboard is disabled when the user logs off.

The utility of this program is not limited to the QE; it can be used with virtually any instrument. Keyboard lockout devices are described for the QE (General Electric), the XL-300 (Varian) and the AM-500 (Bruker). Users can readily implement a keyboard lockout system adapted to other systems.

QLoC requires a PC with DOS 3.0 or above; it occupies 50-70K of memory depending on whether it pops up in graphics or text mode. QLoc is an ideal companion to QZ2HP since they can share the same computer.

 


QXC reads the 3½" high-density diskettes generated by the Nicolet 1280 computer on the QE-Plus and transfers files via a PC-AT 3½" drive. The data are converted to many popular formats.

Operation of QXC with a QE diskette first presents a complete directory of the diskette from which files may be selected for transfer to another disk drive. The file type is identified so that data files and both 8-bit and 10-bit ASCII files can be transferred and read by the PC.
NMR data files can be converted to several forms:

  • a native CHARM format,
  • a LYBRICS-compatible format,
  • SpectraCalc format,
  • Felix 1.1 format (1D or 2D -- even files that are too large for a single diskette), or
  • NUTS (Acorn NMR) format, 1D or 2D
  • any of several generic formats that are readily transmitted to processing software.

     

QXC requires a PC computer running MS-DOS 3.0 or above with a 3½" 1.44M drive and a destination drive.
Ordering Information
Prices:
  • Each of the four packages is priced at $150.
  • The bundle of all four may be purchased for $500.
  • Colleges and Universities receive a 1/3 discount ($100 per package, $333 for the bundle).
  • Unless payment is received with order, $10 will be added for shipping and handling;
Format:
  • Software will be shipped on 3½" diskettes.

     

Terms:
  • It is understood that purchase of a copy of the software entitles the user to use the software in one location only: for example, a single NMR lab (although the instruments might be distributed in the building) or a single teaching department.

     

Payment:
  • Write checks to Instrumentation Design Laboratory, The University of Kansas.

     

Orders:
  • Address to:
    Instrumentation Design Laboratory
    Department of Chemistry
    The University of Kansas
    Lawrence, Kansas 66045-0046.

    FAX: 785/864-5396. Sorry, we're not set up for telephone orders.

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