Search Results for "13c"

MixONat allows the dereplication of natural products mixtures using 13C-NMR and DEPT data. Cite as: Bruguière, Antoine, Derbré, Séverine & Richomme, Pascal. (2020). MixONat (1.0.1) [Software]. SourceForge. https://sourceforge.net/projects/mixonat/

This package is developed to perform stationary 13C metabolic flux analysis for estimation of intracellular flux distribution.

nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a board of reviewers. ...

...It requires a mzIdent (or target spectrum match) and mzML files as the input and requires about 1 min per mzML file with 10 threads and needs <10 Gb of RAM. It has been tested with data from various nano liquid chromatography/Orbitrap platforms. For successful SIP, it is extremely sensitive, but requires the 13C fraction to remain below 10%. A newer version is available at github and we strongly recommend to try it out: https://github.com/kinestetika/Calisp.

ODFR is intended for simulation of slow-motional EPR spectra for spin-probes (especially nitroxide radicals) in partially oriented samples. The main purpose of the program is the simulation of EPR spectrum angular dependences. Both single- and multiprocessor versions are available. The detailed description of all models and approximations used in the program is contained in the following reference: A.Kh.Vorobiev, A.V.Bogdanov, T.S.Yankova, N.A.Chumakova, “Spin probe determination of...

The analysis of distribution of artificially labelled 13C isotopomers is generally accepted as a powerful method for the evaluation of metabolic fluxes in cells under various conditions in vivo. The primary step in such an analysis should be not only a separation between natural and artificial labelling of metabolites that both contribute to the measured mass spectrometry data, but also correction for “impurities” of the assay media that give peaks overlapping with the desired pattern. ...

OpenFlux2 is an extended version of OpenFLUX (https://sourceforge.net/projects/openflux/) - the modern MATLAB-based modelling software for 13C flux analysis (MFA). The following features were implemented in OpenFLUX2, which were not present in original software: integrated support for calculation and analysis of parallel labeling experiments (PLE), extended statistical analysis of parameter estimation results, calculation of fluxes and measurements correlation, structural identifiability analysis and elements of experimental design.

Modern MATLAB-based modelling software for 13C metabolic flux analysis (MFA). Support available in Google group (https://groups.google.com/d/forum/13cmfa-openflux).