Analyses from scratch nuclear magnetic resonance (NMR) data, including liquid- and solid-state ones. CcpNmr consists in a suite of programs, developed around a unified code base, with dedicated functions such as assignment, NMR structure calculations, NMR-based screening or NMR-based metabolomics. This tool inspired on the Sparky and ANSIG programs implements a module named AnalysisAssign, which specifically targets the inspection, analysis and assignment of NMR spectral data.
Provides a suite for trans-omics approaches. ECOMICS is composed of four components: (i) E-class, for taxonomic classification of prokaryotic and eukaryotic DNA sequences, (ii) FT2B to process nuclear magnetic resonance (NMR) spectra for downstream chemical analyses, (iii) Bm-Char which perform an assignment of specific compounds in lignocellulose, and (iv) HetMap to identify and visualize heterogeneous data and correlation matrices.
Predicts magnitude and orientation of the steric component of a molecular alignment tensor. PALES uses the molecule’s three-dimensional (3D) shape to make its prediction. It is not limited to nearly neutral alignment media and can be applied to proteins, nucleic acids and oligosaccharides. The tool can be employed to verify the correctness of derived structures and to evaluate multiple-conformer models for flexible proteins.
Builds on orientational principles to allow the efficient interactive calculation and analysis of residual dipolar couplings (RDCs). REDCAT provides a user-friendly program with a graphical-user-interface permitting interaction that can be used for automated data analysis sessions. It includes combined analyses, inclusion of a flexible selection mechanism, imports/exports functions and improvement of the core computational engine.
Allows users to handle multidimensional nuclear magnetic resonance (NMR) data. Nmrglue is a module whose main functions are reading, writing, and interacting with spectral data from multiple commons formats: Bruker, Nmrpipe, Sparky ,Varian/Agilent, Simpson, Rowland. Moreover, the software also includes several common functions for processing the submitted data such as apodization, spectral shifting, or baseline smoothing and flattening. Besides, additional data formats can be implemented.