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Chemometrics and Intelligent Laboratory Systems • Vol 231
GEMS, a tool for microspeciation analysis from NMR data fitting
September 2022 • Salvador Blasco, Mario Inclán, Begoña Verdejo, Enrique García‐España
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)-benz…
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Barbara Kingsolver
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