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Towards the automatic analysis of 1H NMR spectra

✍ Scribed by Lee Griffiths

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 111 KB
Volume: 38
Category: Article
ISSN: 0749-1581
DOI: 10.1002/1097-458x(200006)38:6<444::aid-mrc673>3.0.co;2-z

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Towards the automatic analysis of 1H NMR

Towards the automatic analysis of 1H NMR spectra: Part 4—Additional requirements of flow-NMR

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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

Towards the automatic analysis of 1H NMR

Towards the automatic analysis of 1H NMR spectra: Part 2. Accurate integrals and stoichiometry

✍ Lee Griffiths 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB 👁 1 views

## 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

Towards the automatic analysis of 1H NMR

Towards the automatic analysis of 1H NMR spectra: Part 3. Confirmation of postulated chemical structure

✍ Lee Griffiths; Jonathan D. Bright 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 167 KB 👁 1 views

## Abstract A method is proposed which automatically compares experimental and predicted ^1^H chemical shifts, integrals and scalar couplings and allows the structure on which the predictions are based to be confirmed or refuted. The method is comparatively insensitive to the variable presence of l

Towards the automatic analysis of 1H NMR

Towards the automatic analysis of 1H NMR spectra: Part 5. Confirmation of chemical structure with flow-NMR

✍ Lee Griffiths 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 103 KB 👁 1 views

## 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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Towards the automatic analysis of NMR spectra: Part 7. Assignment of 1H by employing both 1H and 1H/13C correlation spectra

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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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Towards the automatic analysis of NMR spectra: Part 6. Confirmation of chemical structure employing both 1H and 13C NMR spectra

✍ Lee Griffiths; Rob Horton 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 138 KB 👁 1 views

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