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1. pym8 pym8 Public

   Python version of metabom8 (pronounced "py-mate") for NMR data import and and pre-processing. Significant run time improvements due to parallelisation of selected functions, interactive graphics (m…

   HTML 1 1

2. opls opls Public

   Collection of modelling algorithms for NMR & MS data, including principal components analysis (PLS), (orthogonal) partial least squares (O-PLS, PLS), non-negative least squares regression (NNLSQ). …

   Python 3 1

3. msbrowser msbrowser Public

   An RShiny dashboard for visualisation of mass spectrometry (MS) data and fine-tuning of xcms pre-processing parameters

   R 7 2

4. BTSimilarity_FastDBSearch BTSimilarity_FastDBSearch Public

   Fast spectral similarity matching based on binary tree distances (Python implementation)

5. trp_tq trp_tq Public

   Targeted MS: Peak deconvolution based on iterative least squares using log-normal distribution and limited-BFGS optimiser (tensorflow, scipy). De-noising and chromatogram consensus peak modelling u…

   Python

6. MSFileParserApp MSFileParserApp Public

   Python dashboard for parsing targeted MS files (Skyline) into 2D matrix format, using gunicorn as WSGI server.

   Python