A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard
Abstract This study introduces an innovative approach to automatically analyzing 1H nuclear magnetic resonance (NMR) data, integrating a quantum mechanical spectral analysis (QMSA) to enhance efficiency over manual data analysis in NMR. This proposed digital platform features a standardized quantita...
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| Format: | Article |
| Language: | English |
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SpringerOpen
2025-01-01
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| Series: | AAPS Open |
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| Online Access: | https://doi.org/10.1186/s41120-024-00104-0 |
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| author | Sunil Babu Paudel Joo-Won Nam Gonzalo R. Malca Garcia Ben Shapiro Pekka Laatikainen Yang Liu |
| author_facet | Sunil Babu Paudel Joo-Won Nam Gonzalo R. Malca Garcia Ben Shapiro Pekka Laatikainen Yang Liu |
| author_sort | Sunil Babu Paudel |
| collection | DOAJ |
| description | Abstract This study introduces an innovative approach to automatically analyzing 1H nuclear magnetic resonance (NMR) data, integrating a quantum mechanical spectral analysis (QMSA) to enhance efficiency over manual data analysis in NMR. This proposed digital platform features a standardized quantitative NMR (qNMR) procedure, digital Reference Spectra within a spectral library, and a visualized interactive interface for streamlined, automated NMR data analysis. This digital platform significantly reduces the need for manual intervention and shows promise in using spectral fitting to compare the calculated spectrum derived from a digital Reference Spectrum with an experimental spectrum. The digital platform excels in processing data of both single chemical and mixture, delivering accurate results, and positioning it as an essential tool for automatic 1H qNMR analyses. Case studies highlight the digital platform’s effectiveness, demonstrating its wide-ranging applicability. This shows that the proposed digital platform, based on a qNMR-based QMSA approach, offers reliable qualitative and quantitative analyses and paves the way for integrating digital reference standards into future compendial tests. Graphical Abstract |
| format | Article |
| id | doaj-art-e92fe79246b14569acc1bf5198c5d3c9 |
| institution | Kabale University |
| issn | 2364-9534 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | AAPS Open |
| spelling | doaj-art-e92fe79246b14569acc1bf5198c5d3c92025-01-26T12:43:36ZengSpringerOpenAAPS Open2364-95342025-01-0111111310.1186/s41120-024-00104-0A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standardSunil Babu Paudel0Joo-Won Nam1Gonzalo R. Malca Garcia2Ben Shapiro3Pekka Laatikainen4Yang Liu5Digital & Innovation, Product Quality & Analytical Method, U.S. Pharmacopeial ConventionCollege of Pharmacy, Yeungnam UniversityGlobal Laboratory & Technical Operations, Reference Standard Laboratory, U.S. Pharmacopeial ConventionDigital & Innovation, Product Quality & Analytical Method, U.S. Pharmacopeial ConventionSpin DiscoveriesScience, General Chapters, U.S. Pharmacopeial ConventionAbstract This study introduces an innovative approach to automatically analyzing 1H nuclear magnetic resonance (NMR) data, integrating a quantum mechanical spectral analysis (QMSA) to enhance efficiency over manual data analysis in NMR. This proposed digital platform features a standardized quantitative NMR (qNMR) procedure, digital Reference Spectra within a spectral library, and a visualized interactive interface for streamlined, automated NMR data analysis. This digital platform significantly reduces the need for manual intervention and shows promise in using spectral fitting to compare the calculated spectrum derived from a digital Reference Spectrum with an experimental spectrum. The digital platform excels in processing data of both single chemical and mixture, delivering accurate results, and positioning it as an essential tool for automatic 1H qNMR analyses. Case studies highlight the digital platform’s effectiveness, demonstrating its wide-ranging applicability. This shows that the proposed digital platform, based on a qNMR-based QMSA approach, offers reliable qualitative and quantitative analyses and paves the way for integrating digital reference standards into future compendial tests. Graphical Abstracthttps://doi.org/10.1186/s41120-024-00104-0Automatic data analysisqNMRQMSAAnd Digital platform |
| spellingShingle | Sunil Babu Paudel Joo-Won Nam Gonzalo R. Malca Garcia Ben Shapiro Pekka Laatikainen Yang Liu A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard AAPS Open Automatic data analysis qNMR QMSA And Digital platform |
| title | A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard |
| title_full | A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard |
| title_fullStr | A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard |
| title_full_unstemmed | A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard |
| title_short | A digital platform for automated analysis of 1H NMR data: prototype framework of digital reference standard |
| title_sort | digital platform for automated analysis of 1h nmr data prototype framework of digital reference standard |
| topic | Automatic data analysis qNMR QMSA And Digital platform |
| url | https://doi.org/10.1186/s41120-024-00104-0 |
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