Automatic phase correction of NMR spectra using brute-force GPU method.
GAZZIRO, Mario; AMORIM, Márcio Luís Munhoz; CAVALLARI, Marco Roberto; CARMO, João Paulo Pereira do; TANNÚS, Alberto; ANDO JUNIOR, Oswaldo Hideo; SCHWIEBERT, Loren.
GAZZIRO, Mario; AMORIM, Márcio Luís Munhoz; CAVALLARI, Marco Roberto; CARMO, João Paulo Pereira do; TANNÚS, Alberto; ANDO JUNIOR, Oswaldo Hideo; SCHWIEBERT, Loren.
Abstract: Although there are still no fully guaranteed solutions to the problem of phase adjustment of NMR spectroscopy signals, it has not received much consideration recently, especially in the presence of noisy signals. To address this gap, we present a novel methodology, based on GPU processing, that is able to find the optimal parameter set for phase adjustment through an exhaustive search of all possible combinations of the phase space parameters. In our experiments, we were able to reduce the execution time of extensive GPU brute-force analysis to the same amount of time needed for the traditional CPU analysis, with the big advantage of searching all possible combinations on the GPU against just a few regions guessed by the CPU. In our case study, we also demonstrate the robustness of the proposed method with respect to the problem of local minima. Finally, we perform a Bland-Altman analysis to validate the entropies calculated using CPU and GPU processing for a set of 16 experiments from brain and body metabolites using 1H and 31P probes. The results demonstrate that our algorithm always find the globally optimal solution while previous CPU-based heuristics were stalled in a poor solution in 6.25% of a 16 sample universe.
@article={003239630,author = {GAZZIRO, Mario; AMORIM, Márcio Luís Munhoz; CAVALLARI, Marco Roberto; CARMO, João Paulo Pereira do; TANNÚS, Alberto; ANDO JUNIOR, Oswaldo Hideo; SCHWIEBERT, Loren.},title={Automatic phase correction of NMR spectra using brute-force GPU method},journal={Inventions},note={v. 10, n. 2, p. 21-1-21-11},year={2025}}