Three‐dimensional deconvolution of multiply charged spectra

Abstract

Abstract A three‐dimensional surface of signal vs molecular weight and adduct ion mass (H + , Na + , NH + 3 , etc) is introduced as an analysis tool for determining the mass of higher‐molecular‐weight compounds from their representations as a series of multiply charged peaks in a mass spectrum produced by electrospray ionization. This three‐dimensional approach has distinct advantages over conventional two‐dimensional analysis techniques with regard to detecting errors in the mass scale calibration, assessing the confidence level of a deconvoluted molecular‐weight assignment and in analyzing complex multiply charged spectra of mixtures. Special techniques are introduced which allow analysis of multiply charged spectra; containing adduct ion mixtures. solvent molecules absorbed on the parent molecule and ‘peaks’ resulting from partial dissociation of the parent molecule.