GEMS, a tool for microspeciation analysis from NMR data fitting

A new software is for microspeciation solving has been developed: the GEneral Microspeciation Solver (GEMS) which implements Cluster Expansion Techniques and Symmetry Simplification. It has been used to treat NMR data from the protonation sequences of a group of azamacrocycles with three protonation centres each. These data have been recorded and analysed in order to ascertain the microspeciation scheme. The protonation scheme for 3, 6, 9-triaza-1-(2, 6)-pyridinacyclodecaphane (L1) and 3, 6, 9-triaza-1-(1, 3)-benzenacyclodecaphane (L2) shows that the second protonation induces a rearrangement of the protons in order to minimise electrostatic repulsion. For the 6-(2-aminoethyl)-3, 6, 9-triaza-1-(2, 6)-pyridinacyclodecaphane (L3) the primary amino group is pro-tonated first and then, the secondary ones.

Automated summary

A new software called GEneral Microspeciation Solver (GEMS) has been developed for solving microspeciation problems. It uses Cluster Expansion Techniques and Symmetry Simplification to analyze NMR data from compounds with multiple protonation sites.