Systems and methods for fast quantitative NMR spectrum acquisition

A computer program product for fast quantitative NMR data acquisition for a plurality of NMR scans performed on a sample, the computer program product being tangibly embodied on a non-transitory computer-readable storage medium and comprising instructions that, when executed by at least one computing device, are configured to cause the at least one computing device to:

• obtain a region of interest as an integration region of NMR spectra, the region of interest corresponding to respective nuclei of the sample;
• initiate a plurality of scan batches on the sample wherein each batch comprises a long delay scan performed after a long delay interval ensuring near-full relaxation of said nuclei, followed by a set of short delay scans, each short delay scan performed after a short delay interval shorter than the long delay interval, such that a total number of NMR scans in the plurality of scan batches is greater or equal to a minimal required number of NMR scans for the sample, wherein each scan is associated with a corresponding scan time point in relation to a long delay scan time point of a respective scan batch;
• determine, for each corresponding scan time point, aggregated NMR spectrum portions in the region of interest, via integration over said region of interest, wherein the aggregated NMR spectrum portions at the corresponding scan time points show a decay over time;
• fit the decay with an exponential decay function to obtain a fitted function;
• compute an averaged integral loss for each scan time point by applying the fitted function to each scan time point, and determining from the averaged integral loss a correction factor for each scan time point such that a corresponding averaged integral loss is compensated;
• multiply, for each NMR spectrum of the plurality of scan batches, an integral associated with a respective region of interest with a corresponding correction factor;
• and
• sum up the integrals associated with the corrected NMR spectra in all batches to obtain a representation of a NMR signal intensity in the region of interest for the sample.

A computer system for fast quantitative NMR data acquisition for a plurality of NMR scans performed on a sample, the system comprising a memory storing computer-readable instructions implementing a plurality of functional modules, and one or more processors of the computing device for executing the computer-readable instructions to instantiate said functional modules for:

• obtaining a region of interest as an integration region of NMR spectra, the region of interest corresponding to respective nuclei of the sample;
• initiating a plurality of scan batches on the sample wherein each batch comprises a long delay scan performed after a long delay interval ensuring near-full relaxation of said nuclei, followed by a set of short delay scans, each short delay scan performed after a short delay interval shorter than the long delay interval, such that a total number of NMR scans in the plurality of scan batches is greater or equal to a minimal required number of NMR scans for the sample, wherein each scan is associated with a corresponding scan time point in relation to a long delay scan time point of a respective scan batch;
• determining, for each corresponding scan time point, aggregated NMR spectrum portions in the region of interest, via integration over said region of interest, wherein the aggregated NMR spectrum portions at the corresponding scan time points show a decay over time;
• fitting the decay with an exponential decay function to obtain a fitted function;
• computing an averaged integral loss for each scan time point by applying the fitted function to each scan time point, and determining from the averaged integral loss a correction factor for each scan time point such that a corresponding averaged integral loss is compensated;
• multiplying, for each NMR spectrum of the plurality of scan batches, an integral associated with a respective region of interest with a corresponding correction factor;
• and
• summing up the integrals associated with the corrected NMR spectra in all batches to obtain a representation of a NMR signal intensity in the region of interest for the sample.