Software for Transfer of NMR-Data between an ASPECT 3000 and an IBM-compatible PC

Users Manual

Table of contents

1. Introduction............................................................................................................. 3

2. Hardware installation............................................................................................. 3

3. Software Installation on the ASPECT 3000......................................................... 4

4. Software Installation on the PC............................................................................ 4

5. Registering OAW on the PC.................................................................................. 6

6. Configuration of OAW on the PC.......................................................................... 6

7. Operation of OAW................................................................................................... 7

8. Advanced programming on the ASPECT 3000................................................... 9

9. Utility programs supplied.................................................................................... 10

10. Deinstallation...................................................................................................... 10

11. Error Messages................................................................................................... 13

1. Introduction

OpenASPECT for Windows (OAW) is a software and hardware package designed to allow easy, bi-directional transfer of files between a Bruker ASPECT 3000 and a PC. The complete package includes the following items:

1) An interface board to be installed in the PC (one, full-sized ISA slot required)

2) A cable to connect the PC to the SDC-2 port on the ASPECT 3000

3) An eight-inch floppy containing the ASPECT 3000 files

4) A 3.5-inch floppy containing installation files for OAW on the PC

Files are transferred to the PC in an unaltered, byte-for-byte mode. Hence, they may be archived for later return to the ASPECT, and they may also be imported into most or all of the available NMR data analysis programs for the PC, including “NUTS” by ACORN NMR.

OAW requires Windows 95, Windows 98, Windows NT 4.0, or Windows 2000. The program itself requires very little space on the hard disk (approximately 1 Mbyte), but adequate room should be planned for storage of NMR data files.

OpenASPECT for Windows requires that the SDC2 port on the ASPECT 3000 be present and unused. In particular, implementation of OpenASPECT for Windows on an MSL system may require an available, unused slot in the ASPECT 3000 in order to install a board that supports SDC2. Please contact MR Resources for more information.

2. Hardware Installation

The interface board should be installed in the PC according to the following steps:

1) Shut off the PC and remove the power cord

2) Remove the cover from the PC

3) Remove the mounting screw and the blank bracket mounted behind the available full-sized ISA slot

4) Firmly but gently install the board in the available slot. Make sure that it is properly seated

5) Replace the mounting screw in order to hold the interface board in place

6) Replace the cover on the PC, replace the power cord, and restart the computer

7) Please refer to the manual supplied with your PC or contact the service organization that supports your PC hardware for more information.

The standard setting of the interface board is for base port 208 (hex). If the PC reports any port conflicts, then this default should be changed. If this becomes necessary, turn off the PC and remove the interface card. Locate the switch block by holding the board with the component side facing you and the cable connector to the right. The block is in the lower left corner, and contains 8 switches. Each is considered ON when the bottom half is pressed in, and OFF when the top half is pressed in. Reset the hexadecimal port base address according to the following table, and reinstall.

The cable should then be connected to the PC interface board, and to the SDC-2 connection on the back of the ASPECT 3000. On most ASPECT 3000 systems, SDC-2 is a standard 25-pin connector on the bottom of board A, and is not used by the spectrometer. Take special care to identify the correct connector on the rear of the ASPECT 3000, since there are typically several other connectors that would be physically compatible with the cable supplied, and it is possible to damage the ASPECT if the cable is connected to the wrong place.

3. Software Installation on the ASPECT 3000

Install the OAW ASPECT 3000 files as follows:

1) Turn on the ASPECT 3000, including the floppy drive if it has a separate power switch

2) If the system is running DISNMR, go to ADAKOS by typing the “MO” command.

3) Insert the eight-inch floppy into the drive

4) Copy the files from the floppy to the hard disk by typing ”COPY **.*=F1/=D1”

Configure the software by typing OACONF. You will need to respond to three questions, after each of which you should type <enter>.

1) First, the ASPECT I/O address is requested. This should be entered in octal, and should almost always be 100.

2) The second question regards the disk on which to receive files sent from the PC to the ASPECT. Typically, this will be D1.

3) The third question asks which slow device channel will be used. The only correct answer is 2.

4. Software Installation on the PC

To install OAW on the PC, insert the installation floppy in the appropriate drive and use the install/uninstall feature in the windows control panel or simply click on “Start” in the lower left corner of the screen, and then on “Run.” Enter “A:setup” in the popup window, and click on OK. If your floppy drive is not drive A, then substitute the appropriate drive letter.

After a welcoming screen, you will be asked to choose a destination location. In most cases, you may simply choose the default location of “c:\Program Files\Open Aspect for Windows.” However, another directory may be selected either by using the browse button or typing in the desired location.

The next screen will prompt for the setup type, and appears as shown below. Select the first option if the operating system of the PC is Windows 95 or Windows 98, and the second option if the operating system is Windows NT 4.0 or Windows 2000.

The next screen asks you to select a program folder in which to place the program under the “Start/Programs” hierarchy. Once again, normally the default can be selected simply by clicking on “Next.”

When “Next” is clicked on this screen, the software will be installed.

5. Registering OAW on the PC

When the program is run for the first time on the PC, it will present a screen providing information concerning the evaluation trial period, which is initially set to 30 days. This screen will continue to appear each time the software is run, until the 30 day trial period has elapsed, or until the software is registered. Please contact MR Resources and provide them with the registration code shown on the screen (circled in red below).

Once your payment and order are received, an authorization code will be provided. Enter the authorization code into the windows on the screen and click on “REGISTER.” During the 30 day trial period, simply click on “Cancel” when this screen appears. Except for the 30 day limitation, there is no difference in functionality before and after registration.

6. Configuration of OAW on the PC

The first time the program is run on the PC, after the registration screen, it will present two screens asking for configuration information. The first will ask for a destination directory in which to store files transferred from the ASPECT 3000. Type in an appropriate directory, or select one using the “Browse” button. You may also create a new directory by simply typing in an appropriate name. This feature is limited to adding one new sub-directory to an existing directory. For example, you may create a directory called “c:\ASPECT Files” if it does not already exist, but you cannot create “c:\NMR\ASPECT Files” if the directory “c:\NMR” does not already exist.

The second configuration screen will ask for the ASPECT I/O address and the PC I/O address (or base port address). Both values are to be supplied in hexadecimal. Hence, the first value is typically 40 hexadecimal, corresponding to the value of 100 octal supplied when configuring the software on the ASPECT 3000. The second value is typically 208 hexadecimal, unless the switch settings on the interface board were changed as described above.

These values can be changed later on by clicking on “Configure” on the main screen, as described below. The most likely cause of failure for OAW is if the I/O switch setting of the interface card conflicts with another device. This situation will typically result in error messages indicating “illegal packet” or something similar. If this problem occurs, it will be necessary to change the switch settings and correspondingly change the software configuration. Altogether, OAW uses eight port addresses, all based on the PC I/O address. For example, if the base address is 208 hex, the eight addresses are 208, 209, 20A, 20B, 8208, 8209, 820A, 820B.

7. Operation of OAW

Once the configuration is complete, the main screen will appear on the PC, as shown below. Once in operation, open ASPECT for Windows is controlled entirely from the ASPECT 3000. The screen shown on the PC is used for configuration and informational purposes only, and can be minimized if desired. Error, status, and progress information displayed is self-explanatory. Clicking on “Configure” will repeat the two configuration screens that were shown upon initial installation. Any changes entered will not take effect until the next time that the program is run.

There are three basic OpenASPECT commands which may be issued from the ASPECT 3000, as follows:

1) OA SEND file
2) OA GET file
3) OA DOS command

SEND

The SEND command causes files to be sent from the ASPECT to the PC. The file name for SEND should be specified in ASPECT 3000 format. Recall that file names in ADAKOS are comprised of three groups of up to four letters each. The first two groups form the file name, and the last group forms the file extension.

As for most ADAKOS commands, the * wild card may be used to substitute any of the three groups of four characters that make up a file name. For example, the command “OA SEND **.SER” should cause all 2D “serial” files to be sent from the ASPECT 3000 to the PC. Unless a very old version of ADAKOS is being used, the ? wildcard may also be used to replace any individual character in a file name. For example, the command “OA SEND DPB?*.*” will cause any file starting with the three letters “DPB” to be sent to the ASPECT. Any files with matching names already present in the designated destination folder on the PC will be overwritten.

A disk designator may also be used, for example “OA SEND ODCB.900=D2.”

Files are stored on the PC using the file name from the ASPECT, except that four letter extensions may be truncated to three letters. Since the file name is stored internally in an ASPECT file (in the “minus one” sector), the original file name will be restored upon transfer back to the ASPECT 3000.

GET

The GET command causes files to be sent from the PC to the ASPECT. The file name for GET should be specified in standard PC file name format. The * wild card may be used to transfer multiple files. For example, “OA GET *.001” will transfer all files with extension .001 from the PC back to the ASPECT. Renaming a file on the PC will have no effect when it is transferred back to the ASPECT 3000. Since the file name is stored internally in an ASPECT file (in the “minus one” sector), the original file name will be restored upon return to the ASPECT 3000. If a file of the same name already exists on the ASPECT, it will be overwritten.

DOS

The DOS command is used to issue DOS shell commands to the PC from the ASPECT. In principle, it can be rather flexible, since the system will at least attempt to execute most commands, but in practice many commands will not work successfully. A few commands are forbidden, such as “DEL *.*” and “FORMAT.”

The most common use of this command is to obtain a directory of files on the PC by issuing the command “OA DOS DIR.” Another command that can be useful is the change directory command CD or CHDIR. For example, if there is more than one directory where ASPECT files have been stored, and the default is ASPECT1, then files can be listed and transferred from ASPECT2 by issuing the following series of commands:

OA DOS CD c:\ASPECT2

OA DOS DIR

OA DOS GET *.001

The second command is optional, but typically the operator would want to make sure that the CD command worked and also check the contents of ASPECT2 before attempting to transfer files.

Because the DOS commands are issued to a DOS shell, problems may arise with long file names and long folder names. The software will intercept the CD and CHDIR commands and make sure that they work with long file names, but other less common DOS commands may require the abbreviated “8.3” version of the long name in order to function properly.

As of this writing, one special “DOS” command has been added that does not actually exist in DOS. The command “OA DOS ASPECT” entered at the ASPECT 3000 keyboard will bring the PC back to its default ASPECT file directory (as specified when last configured) from any other directory on any drive.

8. Advanced programming on the ASPECT 3000

All OpenASPECT OA commands may be used as lines in ASPECT EXE batch files, to allow automatic transfers. It should also be possible to access OpenASPECT commands from within an AU program using the PASC command.

In addition, OpenASPECT may be run from either region 1 or region 2 of the ASPECT, which means that it can be run in region 2 while DISNMR is running in region 1. Region 2 is typically created from ADAKOS using the “ON A” command, and assigned memory using the “DMP” command. These are often placed in the “BOOTSTRA.EXE file for automatic creation when the ASPECT is booted. Consult the Bruker ADAKOS manual for more details.

9. Utility Programs Supplied

Several utility programs are supplied together with OAW. These are simply copied into the same directory as OAW, and may be accessed from a DOS shell. They may also be activated using the OA DOS command from the ASPECT. Here is a brief summary:

A2P infile, outfile
Converts ASPECT text files to PC text files

P2A infile, outfile
Converts PC text files to ASPECT text files.

BFC infile, parafile
Converts infile into two separate files, a parameter file and a data file. Both are in DOS text format.

PFC Aspectfile, PCNMRfile
Converts ASPECT files transferred by OpenASPECT or Kermit for import into the PCNMR+ NMR processing program.

OAREN oldname, newname
Renames an ASPECT 3000 file and stores the new name in the –1 sector so that it will also apply when returned to the ASPECT. Wild cards are not supported. Four-letter extensions are supported, but will be truncated while the file resides on the PC (but restored when the file is transferred back to the ASPECT).

10. Deinstallation

OAW may be efficiently removed from the PC by utilizing the operating system’s Add/Remove capability. For example, in Windows 98 simply click on Start/ Settings/ Control Panel/ Add/Remove Programs and then select OpenASPECT from the list. This will activate the “UnInstallShield” software, which will remove most of the program. Any ASPECT files transferred to the PC will need to be removed manually, as well as a few small remaining files in the program installation directory.

OpenASPECT may be removed from the ASPECT 3000 simply by deleting the two files supplied, namely OA and OACONF.

11. Error Messages

The following is a brief summary of error messages generated by OAW:

Errors that appear only on the ASPECT 3000

Errors that appear on both the ASPECT 3000 and the PC, and may require OpenASPECT to be restarted on both systems

Errors detected by the PC but reported by the ASPECT 3000

Errors with a DOS command issued from the ASPECT 3000

Errors reported on the PC