CSP-Analyzer

A fast machine-learning-based desktop application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening. It reads Bruker TopSpin peaklists, compares each experiment spectrum against a reference using computer-vision descriptors, and classifies spectra as active or inactive via a SMOTE-ENN / PCA / SVM pipeline. Cross-platform (.NET 8 / Avalonia) with a bundled Python backend.

Keywords

NMR spectroscopy, machine learning, HSQC, SVM, SMOTE-ENN, cheminformatics, structural biology, fragment-based drug discovery, NMR

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