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Since many biological processes occur on the μs to ms time scale, internal dynamics on that time scale may well be related to biological functionality. The characterization of internal dynamics is thus an important issue to improve our understanding of the ...
This paper proposes a novel approach for the analysis of illicit tablets based on their visual characteristics. In particular, the paper concentrates on the problem of ecstasy pill seizure profiling and monitoring. The presented method extracts the visual ...
The analysis of spectroscopic data to elucidate chemical structures requires intensive practice. A Web portal is described that allows uploading, storing, simulating, and sharing of spectroscopic data. The Web portal can also be used to create, embed, and ...
Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound metho ...
We present a method for the automatic assignment of small molecules' NMR spectra. The method includes an automatic and novel self-consistent peak-picking routine that validates NMR peaks in each spectrum against peaks in the same or other spectra that are ...
Background: We present "Ask Erno", a self-learning system for the automatic analysis of NMR spectra, consisting of integrated chemical shift assignment and prediction tools. The output of the automatic assignment component initializes and improves a databa ...
Biomed Central Ltd2016
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An efficient method to extract and store information from NMR spectra is proposed that is suitable for comparison and construction of a search engine. This method based on trees doesn't require any peak picking or any pre-treatment of the data and is found ...
Elsevier Science Bv2013
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A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. ...
Biomed Central Ltd2014
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The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems contai ...
2011
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In this work, the oxidative stress was produced by the illumination of either fixed TiO2 or suspended TiO2. and the relation between cultivability and viability under oxidative conditions was studied using a Direct Viable Count (DVC) and Fluorescence In Si ...