MATCAKE: a flexible toolbox for 2D NMR spectra integration by CAKE algorithm

Rocco Romano; Fausto Acernese; Silvia Vilasi; Debora Paris; Andrea Motta; Fabrizio Barone

doi:10.1117/12.879426

18 April 2011 MATCAKE: a flexible toolbox for 2D NMR spectra integration by CAKE algorithm

Rocco Romano, Fausto Acernese, Silvia Vilasi, Debora Paris, Andrea Motta, Fabrizio Barone

Proceedings Volume 7984, Health Monitoring of Structural and Biological Systems 2011; 798432 (2011) https://doi.org/10.1117/12.879426
Event: SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring, 2011, San Diego, California, United States

Abstract

MatCAKE (www.cake.unisa.it) is a toolbox for integrating 2D NMR spectra by the CAKE (Monte CArlo peaK volume Estimation)1 algorithm within the Matlab environment (www.mathworks.com). Quantitative information from multidimensional NMR experiments can be obtained by peak volume integration. The standard procedure (selection of a region around the chosen peak and addition of all values) is often biased by poor peak definition because of peak overlap. CAKE is a simple algorithm designed for volume integration of (partially) overlapping peaks. Assuming the axial symmetry of two-dimensional NMR peaks, as it occurs in NOESY and TOCSY when Lorentz-Gauss transformation of the signals is carried out, CAKE estimates the peak volume by multiplying a volume fraction by a factor R. It represents a proportionality ratio between the total and the fractional volume, which is identified as a slice in an exposed region of the overlapping peaks. The volume fraction is obtained via Monte Carlo Hit-or-Miss technique, which proved to be the most efficient because of the small region and the limited number of points within the selected area. Due to the large number of software packages available for processing nuclear magnetic resonance data, MatCAKE is designed just for implementing the new CAKE algorithm. In MatCAKe, in fact, only already processed bidimensional spectra are imported and, at the moment, the only volume integration (by CAKE and by the most simple standard procedure) are allowed. MatCAKE is a free software at disposal for the scientific community and can be obtained on line at the web address cake.unisa.it.

Citation Download Citation

Rocco Romano, Fausto Acernese, Silvia Vilasi, Debora Paris, Andrea Motta, and Fabrizio Barone "MATCAKE: a flexible toolbox for 2D NMR spectra integration by CAKE algorithm", Proc. SPIE 7984, Health Monitoring of Structural and Biological Systems 2011, 798432 (18 April 2011); https://doi.org/10.1117/12.879426

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KEYWORDS

Monte Carlo methods

Signal to noise ratio

MATLAB

Magnetism

Prisms

Atrial fibrillation

Factor analysis

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