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Proceedings Article

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

[+] Author Affiliations
Rocco Romano, Fausto Acernese, Silvia Vilasi, Fabrizio Barone

Univ. degli Studi di Salerno (Italy) and Istituto Nazionale di Fisica Nucleare (Italy)

Debora Paris, Andrea Motta

Istituto Nazionale di Ottica Applicata (Italy)

Proc. SPIE 7984, Health Monitoring of Structural and Biological Systems 2011, 798432 (April 18, 2011); doi:10.1117/12.879426
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From Conference Volume 7984

  • Health Monitoring of Structural and Biological Systems 2011
  • Tribikram Kundu
  • San Diego, California, USA | March 06, 2011

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.

© (2011) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Citation

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


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