Solid-state NMR pulse programs

This web page provides solid-state NMR pulse programs, most of which were introduced or improved by our group. It is our goal to make these NMR methods (which were developed with support by tax-payers' money) more widely available.

Users of Bruker DSX/DRX/Avance spectrometers should be able to run the programs with minor modifications, and may find the parameter files (click after the "Requires" category where possible) useful. For users of other platforms, the pulse timings, phase sequences, and comments given should still be useful.

Compatibility

With small modifications, the programs should work with Bruker XWINNMR 2.6 to 3.5. The most likely required change involves the detection commands and the frequency switches.

Order and Complexity

Within each category, the programs are listed roughly chronologically by publication date. A new program will usually be added at the end of the appropriate category.

In the "Requires" line, the simplest experiments are marked by a single !, the most difficult by !!!!!!.

WARNING and Disclaimers

The pulse programs provided here are intended only as guides. We cannot guarantee that they will work on your spectrometer. Incorrect parameter values, incompatible or malfunctioning pulse programmers, etc., could result in long pulses that may destroy your sample, probehead, preamplifier, and/or transmitter (high-power amp). You need to check the programs yourself, e.g. using a dummy load and oscilloscope, and adjust all parameters carefully for your system before use. We cannot be held responsible for any loss or damage caused by the use of the pulse programs and/or information provided here.

Some comments in the pulse programs may refer to older program versions and may not be accurate. Some phase lists may not be required in the current program version.

For background on the techniques listed, please refer first to the references provided. We will try to address specific questions, and certainly appreciate warnings, comments, and suggestions. However, for general questions of how to make pulse programs work on your spectrometer, please contact an application scientist of your spectrometer manufacturer.

  1. Quantitative NMR
  2. This material is based upon work supported by the National Science Foundation under grants No. 0138117 and EEC-0813570.

    1. DP/MAS with Hahn echo at 2 tr
    2. Difficulty
      !
      Description
      Quantitative 13C spectra (after long recycle delay), without baseline distortion.
      Requires
      high spinning frequency (e.g. 14 kHz)
      References
      • Jingdong Mao and Klaus Schmidt-Rohr "Accurate Quantification of Aromaticity and Nonprotonated Aromatic Carbon Fraction in Natural Organic Matter by 13C Solid State Nuclear Magnetic Resonance" Environ. Sci. Technol. 38: 2680-2684 (2004).
      • Jingdong Mao , Wei-Guo Hu , Klaus Schmidt-Rohr , G. Davies , E. A. Ghabbour and B. Xing "Quantitative Characterization of Humic Acids by Solid-State 13C NMR" Soil Sci. Soc. of Am. J. 64: 873-884 (2000).

    3. MultiCP (with Hahn echo at 2 tr)
    4. Difficulty
      ! !
      Description
      Essentially quantitative cross-polarization 13C spectra, without baseline distortion.
      Requires
      Usually high spinning frequency (e.g. 14 kHz)
      References
      • Robert L. Johnson and Klaus Schmidt-Rohr "Quantitative Solid-State 13C NMR Spectra with Signal Enhancement by Multiple Cross-Polarization" J. Magn. Reson. 239: 44-49 (2014).

    5. ComPmultiCP (with Hahn echo at 2 tr)
    6. Difficulty
      ! !
      Description
      MultiCP with composite flip-store pulse, providing better tolerance to flip-angle error and/or B1 inhomogeneity, and wider Hartmann-Hahn matching condition.
      Requires
      Usually high spinning frequency (e.g. 14 kHz)
      References
      • Pu Duan and Klaus Schmidt-Rohr # "Composite-pulse and partially dipolar dephased multiCP for improved quantitative solid-state 13C solid-state NMR" Journal of Magnetic Resonance 285: 68 - 78 (2017).