Virtual MRS. Spectral Simulation and its Applications.
There has been a significant increase in the use of spectral simulation in many areas of clinical research in the past decade, due greatly to improved access to more powerful mainstream computers and open source simulation software packages. Spectral simulation software is available in both software library and simulation application formats. They may be command line driven or have a graphical user interface. Regardless of the top level "wrapper", the underlying elements typically make use of object-oriented programming techniques to map NMR operators and elements directly to software objects. This simplifies the learning curve for researchers by allowing them to create simulations with terminology closely matched with either NMR physics notation or pulse sequence program language style. The design and implementation of spectral simulations depends greatly on the level of complexity needed to achieve the desired specificity in results, tempered by the computational time required. Spectral simulation methods provide fruitful opportunities for pulse sequence development. They can be used to optimize existing pulse sequence settings for the observation of specific metabolite structures. They can also be applied towards shortening the development time for new sequences. Also, the spectral estimation output from a simulation can serve as the input to a model driven spectral analysis algorithm for estimating the content of both in vitro and in vivo MRS signals. Specific case studies for each of these areas, and observations on their design and results, are given. © 2010 Elsevier Ltd.
Soher, BJ; Young, K; Kaiser, L
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