MSPolyCalc: A web-based App for polymer mass spectrometry data interpretation. The case study of a pharmaceutical excipient.

Jessica S DesportGilles FracheLuc Patiny

Published in: Rapid communications in mass spectrometry : RCM (2020)

MSPolyCalc offers assisted data interpretation to target the needs of polymer chemists. It facilitates structure characterization, ionization adduct identification, and end-group determination together with visual result reporting.

Keyphrases

mass spectrometry
electronic health record
big data
gas chromatography
liquid chromatography
high resolution
machine learning
solid phase extraction
molecularly imprinted
data analysis
deep learning
ms ms
drug induced