Normalized Mass Maps in Three-Dimensional Space Combining Kendrick-like Values with Chromatographic Separation for Enhanced Data Deconvolution.

ABSTRACT

The incorporation of retention-time information into a fully rotatable and interactive three-dimensional (3D), "Kendrick-like" normalized mass map (NMM) using a single software platform is reported. Surprising discoveries were made about the elution pattern of block ethoxylate-propoxylate oligomers (ca. 2800 Da) in the supercritical fluid after combined SFC-Orbitrap FTMS analysis. The 3D NMM also facilitated identification of impurities using interactive graphics tools within the map. By selecting map glyphs, associated reconstructed ion chromatograms were automatically generated. Last, since Kendrick and Kendrick-like mapping (NMM) are chemical-formula-based, incorporating retention time in 3D space allows the possibility of resolving isomers in the map.