Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method
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 a...
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MDPI AG
2025-03-01
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| Online Access: | https://www.mdpi.com/2411-5134/10/2/21 |
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| author | Mario Gazziro Marcio Luís Munhoz Amorim Marco Roberto Cavallari João Paulo Carmo Alberto Tannus Oswaldo Hideo Ando Junior Loren Schwiebert |
| author_facet | Mario Gazziro Marcio Luís Munhoz Amorim Marco Roberto Cavallari João Paulo Carmo Alberto Tannus Oswaldo Hideo Ando Junior Loren Schwiebert |
| author_sort | Mario Gazziro |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-29e8afc58f734b5a99a04a6c4d0eeb4b |
| institution | OA Journals |
| issn | 2411-5134 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Inventions |
| spelling | doaj-art-29e8afc58f734b5a99a04a6c4d0eeb4b2025-08-20T02:18:16ZengMDPI AGInventions2411-51342025-03-011022110.3390/inventions10020021Automatic Phase Correction of NMR Spectra Using Brute-Force GPU MethodMario Gazziro0Marcio Luís Munhoz Amorim1Marco Roberto Cavallari2João Paulo Carmo3Alberto Tannus4Oswaldo Hideo Ando Junior5Loren Schwiebert6Information Engineering Group, Department of Engineering and Social Sciences (CECS), Federal University of ABC (UFABC), Av. dos Estados, 5001, Santo André 09210-580, BrazilGroup of Metamaterials Microwaves and Optics (GMeta), Department of Electrical Engineering (SEL), University of São Paulo (USP), Avenida Trabalhador São-Carlense, Nr. 400, Parque Industrial Arnold Schimidt, São Carlos 13566-590, BrazilDepartment of Electronics and Biomedical Engineering (DEEB), School of Electrical and Computer Engineering (FEEC), State University of Campinas (UNICAMP), Av. Albert Einstein 400, Campinas 13083-852, BrazilGroup of Metamaterials Microwaves and Optics (GMeta), Department of Electrical Engineering (SEL), University of São Paulo (USP), Avenida Trabalhador São-Carlense, Nr. 400, Parque Industrial Arnold Schimidt, São Carlos 13566-590, BrazilSao Carlos Institute of Physics (IFSC), University of São Paulo (USP), Avenida Trabalhador São-Carlense, Nr. 400, Parque Industrial Arnold Schimidt, São Carlos 13566-590, BrazilResearch Group on Energy & Energy Sustainability (GPEnSE), Academic Unit of Cabo de Santo Agostinho (UACSA), Federal Rural University of Pernambuco (UFRPE), Cabo de Santo Agostinho 54518-430, BrazilDepartment of Computer Science, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202, USAAlthough 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.https://www.mdpi.com/2411-5134/10/2/21modeling and computing methodsphase correctionNMRGPUspectroscopy |
| spellingShingle | Mario Gazziro Marcio Luís Munhoz Amorim Marco Roberto Cavallari João Paulo Carmo Alberto Tannus Oswaldo Hideo Ando Junior Loren Schwiebert Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method Inventions modeling and computing methods phase correction NMR GPU spectroscopy |
| title | Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method |
| title_full | Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method |
| title_fullStr | Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method |
| title_full_unstemmed | Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method |
| title_short | Automatic Phase Correction of NMR Spectra Using Brute-Force GPU Method |
| title_sort | automatic phase correction of nmr spectra using brute force gpu method |
| topic | modeling and computing methods phase correction NMR GPU spectroscopy |
| url | https://www.mdpi.com/2411-5134/10/2/21 |
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