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Publication for TOCCATA
Application of kernel principal component analysis and computational machine learning to exploration of metabolites strongly associated with diet
[…] abolites in complex chemical mixtures in NMR-based metabolic profiling. Such databases and tools, for example, include the human metabolome database, biological magnetic resonance data bank, 1H (13C) TOCCATA,, SpinAssign, SpinCouple, MetaboAnalyst, NMRShiftDB, MVAPACK, rNMR, BATMAN, statistical total correlation spectroscopy, fragment-assembly approach, and signal enhancement by spectral integrati […]
An overview of methods using 13C for improved compound identification in metabolomics and natural products
[…] R experiments for the identification of unknown compounds, but it is rarely used because of its insensitivity. An example of a nice alternate approach is the use of 1H detected 13C–13C TOCSY with the TOCCATA (TOCSY Customized Carbon Trace Archive) database developed by the Brüschweiler laboratory (). TOCCATA is a metabolomics NMR database adapted from the BMRB () and the human metabolome database […]
Two elephants in the room: new hybrid nuclear magnetic resonance and mass spectrometry approaches for metabolomics
[…] metabolite identification has been the introduction of customized metabolomics databases for 2D NMR experiments that increased the accuracy of metabolite identification significantly . The 1H(13C)-TOCCATA customized database specializes on the querying of 1H-1H TOCSY and 13C-1H HSQC-TOCSY spectra of complex metabolite mixtures . This database sorts the TOCSY spectra of metabolites into their […]
Customized Metabolomics Database for the Analysis of NMR 1H–1H TOCSY and 13C–1H HSQC TOCSY Spectra of Complex Mixtures
[…] The new 1H(13C)-TOCCATA database was derived primarily from the BMRB and HMDB metabolomics databases and it presently contains 455 compounds. From these 455 compounds, 219 contain a single spin system and adopt a sin […]
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