オーラルセッション
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3B-O2-M-1545 PDF
Convenient graphical visualization of messages encoded in sequence-defined synthetic polymers by the Kendrick mass defect analysis of their MS/MS data
Kendrick mass defect (KMD) analysis is shown to be a convenient method to instantly read binary messages encoded in the structure of two types of sequence-defined synthetic polymers, polyurethanes (PUs) and poly(alkoxyamine phosphodiester)s (PAPs). KMD analysis allows a graphical ranking of mass spectral data obtained for species containing repeating units, and it was performed on MS/MS data in which distribution of fragments reveals the co-monomer sequence of digital macromolecules. Choosing one coding monomer as the base unit, the KMD computation of the original MS/MS data (PUs) or the deconvoluted data (PAPs) led to stair-like plots where flat steps corresponded to that monomer selected as the base unit while oblique steps revealed the other monomer. To correct for any point misalignments resulting from slight inaccuracy of the mass measurement of product ions, fractional base units were used to perform a so-called resolution-enhanced KMD analysis displaying perfect stair-like plots. As the length of the chain increased, a procedure aiming at correct aliased points was also implemented to achieve continuous stair-like plots. It constitutes an original application of the “advanced KMD analysis" for two promising class of copolymers destined for being used as anti-counterfeiting tags (PUs) and data storage (PAPs).