Julien Wist

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BACKGROUND We present "Ask Ernö", 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 database of assigned protons that is used by the chemical shift predictor. In turn, the predictions provided(More)
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. This approach was used to compare four popular NMR predictors using a dataset of 1000 molecules and(More)
A method is presented that allows for retrieving 1D spectra of the individual components of a mixture from a sparsely acquired 2D-TOCSY spectrum. The decomposition of the 2D-TOCSY data into pure 1D traces is achieved using a non-negative matrix factorization algorithm, also known as multivariate curve resolution analysis. Here, we show that the algorithm(More)
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