Predict Molecular Masses and Isotopic Distributions: Simulation of a mass spectrum from its molecular formula. M/z value to Molecular Formulas: provide molecular formulas for measured masses including mass deviation in ppm compared to corresponding theoretical values. After deconvolution the spectrum of the related uncharged molecules is calculated. Deconvolution of Multiply Charged Ions: They are often observed in ESI-MS of large molecules. Process Spectra and Chromatograms: Zoom in and out, create MS spectra with and without background subtraction, picking peaks in chromatograms and generate peak tables for masses and chromatographic peaks. Basic steps: Opening data files and generate chromatograms B. Preface This user guide is based on the modern interface settings of the MestReNova software and is divided into following parts: A. Introduction to MestReNova MS Plugin HS 2020 1 MestReNova Guide: MS Plugin 1.
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