NMR Software


Software for the automated calibration of NMR spectrometer parameters to ensure the best starting point for data collection

Great data for all users

all the time

Automate the mundane
We all need help organizing and managing our tasks. Let AutoCalibrate handle the mundane task of NMR instrument maintenance and calibration.
Wake up
To a finished report! All the work is scheduled for the middle of the night, reports are prepared and ready for you first think in the morning. All automatically!
Spot issues and recover
Have at your fingertips the data needed to troubleshoot common issues on your NMR spectrometer by reviewing data collected routinely each night.

Automated NMR instrument calibration

AutoCalibrate monitors several key parameters, making sure users are always generating great data.  These parameters ensure that users get the best signal-to-noise from their experiments, the fewest artifacts, and the best resolution.  AutoCalibrate can be used for all users, no matter the types of samples they run.  The parameters that are checked are global parameters used by nearly all NMR experiments,

  • Pulse lengths – optimized for optimal signal with minimal artifacts
  • Temperature – optimized for stability to reduce artifacts and shimming problems
  • 3D Shimming – creates a daily base shim set (X, Y, and Z shims) to optimize resolution and reduce the amount of time spent on routine shimming (Z shims only).
  • Quantification – ensures qNMR integrity so users have confidence in the spectrometer calibration

The key ingredient to generating great NMR data

The aim of AutoCalibrate is to ensure all users are generating great data no matter if using TopSpin or IconNMR, be they beginner or expert spectroscopists. When combined with AutoDiagnose, regular AutoCalibrate test results are visible to the user. AutoDiagnose provides a health status overview of all connected instruments to the user and greater insights allowing the customer to benefit from improved service support.

Pulse Calibration

By maintaining the proton and carbon pulse lengths, we ensure that the majority of all NMR data collected is acquired with the highest signal to noise and the least number of artifacts.  Checking the pulse lengths is automated with AutoCalibrate, as is updating the pulse tables and generating update information in the form of a daily report.  Go to bed and wake up to calibrated pulses!  It couldn’t be any easier.

Temperature Calibration

Maintaining constant and accurate temperature will ensure stable chemical shifts and fewer artifacts in complex spectra.  AutoCalibrate will set the proper flow rate, calibrate the heater power, and correct the temperature.


Shim Calibration

Creating a basis 3D shim plot for the AutoCalibrate standard sample enables faster and more accurate 1D shimming on user’s samples as well as troubleshooting information



The AutoCalibrate sample contains a very accurate amount of DSS, 0.5mM specifically.  Using this material, we can test qNMR response and calibrate against it for determination of accuracy.


Pulse Calibration

Parameter Behavior
Proton 90° Pulse

Using the water signal, AutoCalibrate executes a 5-point array to determine the optimal 360° pulse and compares with 360° pulse expected from Prosol table.

  • Deviation ≤5%   = Nothing
  • Deviation >5%   = Corrected Prosol table
  • Deviation ≥10% = Alert to user to manually check Prosol entry with proton sensitivity standard
Carbon 90° Pulse

Using the DSS 13C satellites AutoCalibrate executes a 3-point array to determine the optimal 90° pulse and compares with 90° pulse expected from Prosol table.

  • Deviation ≤20% = Nothing
  • Deviation >20% = Alert to user to manually check Prosol entry with carbon sensitivity standard


Parameter Behavior
Temperature 298K

  • AutoCalibrate turns on the chiller if present and attempts to get to 298K. 
    - If the system has trouble, it will move to 303K
    - If the system STILL has trouble, it will move to 305K. 
  • AutoCalibrate will measure the current VT gas flow and correct to value found in PICS for the current installed probe.
  • AutoCalibrate will then run self-tune and then re-lock the sample.
  • Lastly, AutoCalibrate will determine the temperature using the chemical shift of the DSS peak relative to the D2O lock frequency.

If measured temp deviates from 298K by >0.1K a new temperature correction curve is generated using measured start temp and then stat temp + 5K


Parameter Behavior
3D shimming

AutoCalibrate will run a 3D shim.  It will save good shim file after testing linewidth to be certain shimming was successful.

  • Criteria for linewidth of DSS signal ≤ 2Hz
  • TopShim maps will be stored for use in troubleshooting if needed
  • Z-offset correction determined for cryoprobes


Parameter Behavior
qNMR test

AutoCalibrate will use the PROF1H parameter set to measure the concentration of DSS and ensure it is 0.5mM.  This can then be used with ERETIC II routine and the PROF1H parameter set to measure the concentration of unknowns.

  • Deviation of ≥25% of 0.5mM = alert to user to test all user defined ERETIC II calibration values for other parameter sets.


Bob Berno, NMR Facility Manager

McMaster University, Canada

“The AutoCalibrate tests provide convenient complementary data to our regular preventive maintenance testing regimen. With the AutoCalibrate test results we were able to catch the fact that one of our probes was starting to get dirty, even before we would have noticed it on a user sample spectra. Once AutoCalibrate reported a problem during 3D shim a few times, after ruling out other possible causes we cleaned the probe, and then the AutoCalibrate testing passed and our probe was back to optimal performance. By using AutoCalibrate in combination with LabScape ProDiagnose, we not only ensure great data but also gain a full overview of the health status of our NMR systems."


Service & Life Cycle Support for Magnetic Resonance and Preclinical Imaging

Bruker’s commitment to provide customers with unparalleled help throughout the buying cycle, from initial inquiry to evaluation, installation, and the lifetime of the instrument is now characterized by the LabScape service concept.

LabScape Maintenance Agreements, On-Site On-Demand and Enhance Your Lab are designed to offer a new approach to maintenance and service for the modern laboratory