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SmartDriveNMR: Advanced Acquisition for Open Access NMR

SmartDriveNMR is the software application custom-built for advanced acquisition in open access NMR environments addressing small organic molecules.

Collecting the right type of data with the optimal parameters tailored for the problem at hand is crucial for any analytical investigation.

This intuitive and easy-to-use software allows users to input basic experimental parameters and then turn the controls over to the software to determine and carry out the ideal combination of NMR experiments in a predetermined amount of time.

Sample by sample SmartDriveNMR will decide on the fly which experiments are needed and how there parameters should be set optimally. This ensures optimal spectrometer usage combined with high data quality. Automatic structure verification directly on the instrument is possible but not mandatory.

Key features:

  • SmartDriveNMR is fully integrated in IconNMR
  • 2Ds are carried out using Non Uniform Sampling (NUS)
  • Automatic concentration determination and structure verification possible
  • Result inspection and refining via CMC-assist
  • No NMR expertise required

Downloads

SmartDriveNMR is integral part of TopSpin installation, which may be downloaded here.

Usage of SmartDriveNMR

SmartDriveNMR is a fully integrated part of IconNMR. The activation is governed by the spectrometer administrator for each user group individually. The user can decide whether SmartDriveNMR should be used for each individual sample; the required inputs are the operating mode and the maximal allowed time per sample. The following table describes the different available modes.

SmartDriveNMR mode behaviour table

To best highlight the difference between OPTime and MAXperiment modes, an NMR sample with an abundant amount of ethanol is considered. In OPTime the acquisition is terminated directly after the scout experiment, whereas in MAXperiment the complete experiment portfolio is fully utilized:

SmartDriveNMR settings results table

SmartDriveNMR Workflow

  1. The user describes and submits the acquisition job using IconNMR. The description can (but does not have to) include structural information (.mol file).
  2. A fast 1D proton spectrum is collected and analyzed.
  3. Depending on the analysis results concerning complexity of the problem and the signal strength, further experiments with optimal parameters might be requested.
  4. Follow-up experiments are scheduled and acquired in full automation if sufficient time is available. Reasoning triggering the acquisition is made available to the user. An automatic structure verification (ASV) at the end of the run is an integrated part of SmartDriveNMR but not mandatory.
SmartDriveNMR workflow
SmartDriveNMR workflow

Fail-Safe Non-Uniform Sampling (NUS)

NUS is an acquisition technique applicable for nD NMRexperiments in which a certain amount of increments in the indirect dimension(s) are skipped during acquisition followed by a post-acquisition data reconstruction. When used correctly, this saves time without compromising data quality. The optimal settings depend on the sample under investigation and are setby SmartDriveNMR in automation.

SmartDriveNMR Fail-Safe NUS
With the 1D Proton spectrum and the structure (if available) as the input (1) a conservative upper limit for the amount of sampling (NUS%) is estimated (2) e.g. 49%. Now the acquisition of the 2D experiment is started with a significantly lower NUS% than the conservative estimate e.g. 15%. The acquisition continues, increasing the NUS% step by step until the spectrum reaches a high quality and is free of artefacts without passing the conservative estimate (3).

Optimized 1D 13C Acquisition

To acquire 1D 13C spectra manually with a good signal to noise ratio (S/N) without wasting measurement time some experience is needed because depending on the probe head design of the NMR sensor at use the 13C sensitivity relative to the 1H sensatory can vary significantly. SmartDriveNMR has access to these information and can deduce the proper number of scans (NS) individually for each sample.

  1. From the 1D 1H experiment NS is estimated conservatively for 1D 13C taking the probe head design and its includes on the 13C sensitivity relative to the 1H into account. In this example NS is set to 1024
  2. At acquisition time S/N is determined after some scans (256 in this example) and compared to the desired S/N set by SmartDriveNMR
  3. If the desired S/N is not reached yet, the acquisition is prolonged with increased NS – subsequently the new S/N is determined
  4. This procedure is repeated until the desired S/N is reached, then the acquisition is terminated (in this example at an NS of 600)

SmartDriveNMR Results

Active decision making on-the-fly saves experiment time – simply considering the structure alone might have demanded an HSQC in both cases.

Top part of figure - SmartDriveNMR: Multiplets are well separated and straightforward to assign → in mode OPTime: no HSQC will be acquired.

Bottom part of figure - SmartDriveNMR: Multiplets overlap in the CH/CH2 region, HSQC will improve confidence → in mode OPTime: HSQC will be setup.

Fig1. SmartDriveNMR
SmartDriveNMR Optimized 1D 13C Acquisition



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