Automatic assignment of ¹H‐NMR spectra of small molecules

Abstract

A novel data-evaluation procedure for the automatic atom to peak or multiplet assignment of 1H-NMR spectra of small molecules has been developed using a fast and robust expert system. The applicability and reliability of the method are demonstrated by comparison of a manually assigned database of 1H-NMR spectra with the assignments produced by the automatic procedure. The results of this analysis show an excellent success ratio, indicating that this new algorithm can have a major impact as a time saving tool for the organic chemist. A new graphical feature used to illustrate both the stability and quality of the elementary assignments is also introduced.

Determination of pKa and Hydration Constants for a Series of α-Keto-Carboxylic Acids Using Nuclear Magnetic Resonance Spectrometry

“…The relative amount of the hydrated and non-hydrated keto acids was determined using the relative peak area measured by the global spectral deconvolution algorithm implemented in MestreNova software. 17 …”

Structural and Dynamic Properties of Amorphous Solid Dispersions: The Role of Solid-State Nuclear Magnetic Resonance Spectroscopy and Relaxometry

“…Although SS‐NMR data are quantitatively revealing and requires lesser use of chemometric modes in comparison to vibrational spectroscopy, further applications of statistical models and factorial analysis can assist data clustering and highlighting the trivial alteration in physical structure of ASD . Furthermore, novel methodology of spectral deconvolution, processing, automated peak assignment, and analysis will accelerate the data analysis period, even though further progresses are needed to make solution‐state methodologies fully available to solid state. Rapid and accurate spectral deconvolution programs will speed up the multiparametric fitting of SS‐NMR data from powders that can further encourage the use of these tools for the characterization of ASD …”

NMR analysis of budding yeast metabolomics: a rapid method for sample preparation

“…Many of these compounds can be quantified; the accuracy of metabolite quantification was easily improved through the application of a global spectral deconvolution (GSD) protocol that allows overlapping regions to be deconvolved and absolute integrals to be measured. 15 For the metabolic analysis of yeast cells, the characterization of nutrients and metabolites uptake and secretion is also of great importance. Due to this reason we provide representative 1 H NMR spectra, and relative assignments, also for metabolites present in growth media collected for wt cells during exponential (Fig.…”