![]() Chem Rev 104:3541–3555īartels C, Xia TH, Billeter M, Güntert P, Wüthrich K (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J Biomol NMR 52:179–190īaran MC, Huang YJ, Moseley HNB, Montelione GT (2004) Automated analysis of protein NMR assignments and structures. Combining these features makes Peakmatch a useful tool that can be applied routinely before automatic assignment or structure calculation in order to obtain an optimized input data set.Īeschbacher T, Schubert M, Allain FHT (2012) A procedure to validate and correct the 13C chemical shift calibration of RNA datasets. Using a simulated peak list, the Peakmatch algorithm can also be used to obtain the optimal agreement between a chemical shift list and experimental peak lists. It is shown that peak lists from many different types of spectra can be matched reliably as long as they contain at least two corresponding dimensions. The chemical shift referencing offset between two peak lists is determined by optimizing an assignment-free match score function using either a complete grid search or downhill simplex optimization. ![]() The Peakmatch algorithm matches a set of peak lists to a specified reference peak list, neither of which have to be assigned. Here we present a simple and robust tool to achieve self-consistency of the chemical shift referencing among a set of peak lists. Inconsistencies of chemical shift referencing among different peak lists or between peak and chemical shift lists can cause severe problems during peak assignment. Peak lists are commonly used in NMR as input data for various software tools such as automatic assignment and structure calculation programs.
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