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MAPLE_Product_Operators_10

# MAPLE_Product_Operators_10 - BCMB/CHEM 8190 LAB EXERCISE...

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1 BCMB/CHEM 8190 LAB EXERCISE: PRODUCT OPERATORS BY MAPLE March 19, 2010 The product operators that we have introduced, and transformations that they undergo in the presence of scalar coupling, chemical shift offsets and rf pulses, represent an algebra that can be coded and applied in the environment of a symbolic problem solver on various computer platforms. Packages such as Mathematica and Maple are capable of symbolic manipulation as well as evaluation of various functions in interactive algebra, graphics and discrete math. In 1993 Peter Guntert et al produced POMA (Product Operators in Mathematica) (JMR A 101, 103-105 (1993)) and Kanters et al produced a similar treatment run under Maple (JMR A 101, 23-29 (1993)). These groups wrote notebooks or procedure files that define various functions such as pulse(target, spins, angle) that transform variables (product operators) according to the transformation rules we have introduced. We will learn to use one of these packages (Kanters’ Maple package, pof (product operator functions)) to analyze various 1D and 2D NMR experiments. 1) Getting Started: You can log onto one of the computers in the computer lab which has Maple installed for these exercises. For Red Hat Linux users: simply type “xmaple” in the terminal window. The Maple 13 graphical interface will start and open a blank worksheet. We introduced some of the Maple utilities in the last laboratory, but if you need a

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MAPLE_Product_Operators_10 - BCMB/CHEM 8190 LAB EXERCISE...

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