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I am working on a MAS solid-state NMR Bruker spectrometer using Topspin. Is anyone familiar with a macro for running several sequential experiments each with a different temperature? Is there a macro for running these experiments which automatically set up the specific temperature for each experiment? I was trying to modify the multizg macro, but since I'm not a great expert on computre programming, it did not work. PLEASE HELP !!!

asked Mar 22 '12 at 04:55

Gili%20Abr's gravatar image

Gili Abr
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Hi, you can easily write an AU program which does what you want. The AU Programming is also well described in the TOPSPIN documentation (au.pdf) and includes all the commands available for temperature control. Here a little examples (of course no warranty):

f1=250;

TIMES(10)

STOREPAR("TE", f1);
TESET
TEREADY(480, 0.1)
TIMES2(5)
    IEXPNO
    ZG
END
f1= f1 + 1;
END
QUIT

This program sets the temperature to 250K, waits 480s, copies the experiment into the next experimental number, records an experiment, repeats the last two steps 5 times, and then the temperature is increased by 1K. The whole thing happens 10 times. Of course if you only need one experiment you can skip the inner loop. You have to be careful that the probe tuning doesn't change too much with temperature. I've used this macro and I hope it will work for you as well.

Best wishes Johanna Becker-Baldus

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answered Mar 26 '12 at 23:52

Johanna%20BeckerBaldus's gravatar image

Johanna BeckerBaldus
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Hello,

First you can use the command multi_zgvt. This is an au macro programm from Bruker.

/*** ^^A -*-C++-*- **********************************************/
/*      multi_zgvt              18.05.2000                      */
/****************************************************************/
/*      Short Description :                                     */
/*      Performs multiple acquisitions on increasing expnos     */
/*      with temperatures that are read from a vtlist file.     */
/****************************************************************/
/*      Keywords :                                              */
/*      serial acquisitions, variable temperature, VT           */
/****************************************************************/
/*      Description/Usage :                                     */
/*      This AU program performs multiple acquisitions on       */
/*      increasing expnos in much the same way as multizg. If   */
/*      datasets do not yet exist, the current dataset and its  */
/*      parameters are copied. If the data sets already exist,  */
/*      then the experiments are executed as they are.          */
/*      But in addition to multizg, this AU program asks for a  */
/*      variable temperature list and sets the temperature for  */
/*      each experiment according to the list entry from the    */
/*      VTLIST file.                                            */
/*      The number of experiments is calculated from the number */
/*      of temperature values in the VTLIST. The user can ask   */
/*      for a reduced number of experiments, though.            */
/*      A security check is implemented that asks for a         */
/*      confirmation of the highest and lowest temperature of   */
/*      the variable temperature list.                          */
/*      Temperatures are in Kelvin K !                          */
/*      You will be asked for the temperature equilibration     */
/*      time. The AU program will wait at as long as defined    */
/*      by this time for the temperature to settle.             */
/*      The total experiment time is estimated and printed out. */
/****************************************************************/
/*      Author(s) :                                             */
/*      Name            : Rainer Kerssebaum, Mike Engelhardt    */
/*      Organisation    : Bruker BioSpin GmbH                   */
/*      Email           : rainer.kerssebaum@bruker.de           */
/*                      : michael.engelhardt@bruker.de          */
/****************************************************************/
/*      Name            Date    Modification:                   */
/*      rke, eng        990711  created                         */
/*      eng             000327  switch ZGSAFETY off if on       */
/*      eng             000518  bug 2388 corrected              */
/*      eng             000518  PathSystemTemp instead of /tmp  */
/*      wem             080905  ZG_OVERWRITE                    */
/****************************************************************/

This was the header of the macro!

The vt-list you find under AcquPars and Lists. With the ... Button you can choose a saved vt-list. With the E-Button you can edit your own vt-list and save it there.

Second possiblity, you can use IconNMR instead the multi_zgVT makro. Here you can treat numbers of samples of the automation sampler, maybe also of the HR-MAS sampler!?

In the Configuration you have the Temperature Handling. I click on Post Insertion Set/Check and there the "Temperature Setting after Sample Insertion" choose "according to each experiment's TE Parameter". Then you put the TE parameter into the "User Specific Parameters/Commands" in the "User Manager" and then you can change the Temperature easily for every Experiment.

With low temperature I had the problem, that I have to change the gas flow meanwhile I go down in temperature. ...

Kind Regards

Anke

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answered Mar 27 '12 at 03:48

Ulrich%20Haunz's gravatar image

Ulrich Haunz
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updated Mar 27 '12 at 04:19

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
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you can use ICON-NMR. Use the standard au program auTE and set up separate experiments for the experiments. e.g 1H300K, 1H328K, 1H353K. Set the required temperature in the individual experiments. Combine the individual experiments into a composite experiment. The au program changes the temperature to the set temperature before acquisition starts.

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answered Apr 25 '12 at 08:32

David%20O%27Brien's gravatar image

David O'Brien
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