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Automatic Analysis of NMR Spectra

✍ Scribed by Lee Griffiths

Publisher: John Wiley and Sons
Year: 2004
Weight: 47 KB
Volume: 35
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200422297

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A method of comparing predicted and experimental chemical shifts was used to confirm or refute postulated structures. 1H NMR spectra returned all true positives with a false positive rate of 4%. When an analogous procedure was adopted for 13C NMR spectra, the false positive rate dropped to 1%, where

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## Abstract A reliable method of automatically assigning one‐dimensional proton spectra is described. The method relies on the alignment of the proton spectrum with an associated heteronuclear single‐quantum coherence (HSQC) spectrum, transferring the stoichiometry and couplings to the HSQC. The HS

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## Abstract Flow‐NMR allows more rapid and convenient acquisition of NMR spectra. Its main application area has therefore been in multiple parallel synthesis or combinatorial chemistry. At the same time, there is a significant need to automate the analysis of the resultant spectra. However, flow‐NM

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## Abstract A shift comparison procedure, which allows the use of flow spectra in automatic structure confirmation, is described. The effect of imperfect proton scaling at the analysis stage, loss of solute resonances under large solvent signals and the intermittent detection of labile protons are

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## Abstract A method was developed for the extraction of accurate NMR integrals, even where partially convoluted with other solute or solvent resonances, and then automatically allocating these to multiplets. The method yields an overall error of 7%, an assessment which includes a statistical distr