Matrix Assisted Laser Desorption/Ionization (MALDI) is a widely used procedure for obtaining the mass spectrum of relatively large chemical structures (10<sup>4</sup> to 10<sup>6</sup> Daltons). The technique involves the careful selection of a matrix, which uniquely interacts with the analyte and then is electronically excited by a laser to release it. However, there is no computational or theoretical evidence why they work so effectively and efficiently. Gaussian 16 calculations performed on some recognized matrix molecules, such as CHCA, 3-HPA, and A-THAP, may give insights as to the mechanism involved in this process. This is achieved by performing density functional calculations on the optimized geometries of both the ground and excited states. The goal of this work is to construct a model for MALDI matrices that will aid in the design of future compounds that can be used for specific analytes.

Modeling a MALDI-TOF matrix using electronic structure theory

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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