Günter Hempel, Paul Sotta, Didier R Long, Kay Saalwächter
{"title":"魔角旋转边带的有效多项式分析及其在各向异性样品阶数确定中的应用","authors":"Günter Hempel, Paul Sotta, Didier R Long, Kay Saalwächter","doi":"10.5194/mr-2-589-2021","DOIUrl":null,"url":null,"abstract":"<p><p>Chemical shift tensors in <math><msup><mi></mi><mn>13</mn></msup></math>C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in <math><msup><mi></mi><mn>13</mn></msup></math>C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate.</p>","PeriodicalId":93333,"journal":{"name":"Magnetic resonance (Gottingen, Germany)","volume":" ","pages":"589-606"},"PeriodicalIF":0.0000,"publicationDate":"2021-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10539843/pdf/","citationCount":"1","resultStr":"{\"title\":\"Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples.\",\"authors\":\"Günter Hempel, Paul Sotta, Didier R Long, Kay Saalwächter\",\"doi\":\"10.5194/mr-2-589-2021\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Chemical shift tensors in <math><msup><mi></mi><mn>13</mn></msup></math>C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in <math><msup><mi></mi><mn>13</mn></msup></math>C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate.</p>\",\"PeriodicalId\":93333,\"journal\":{\"name\":\"Magnetic resonance (Gottingen, Germany)\",\"volume\":\" \",\"pages\":\"589-606\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-08-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10539843/pdf/\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Magnetic resonance (Gottingen, Germany)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5194/mr-2-589-2021\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2021/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q3\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Magnetic resonance (Gottingen, Germany)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5194/mr-2-589-2021","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2021/1/1 0:00:00","PubModel":"eCollection","JCR":"Q3","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples.
Chemical shift tensors in C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate.