MC-Algorithms-EPR

The core computation of the EPR spectra is based directly on the FORTRAN code by David Budil and implemented as a 32bit DLL compiled in Intel Fortran for Windows. (A corresponding 64bit DLL is also included so the code can be recompiled in 64bit LabVIEW. There is no performance advantage of 64 bit and the current release uses 32 bit LabVIEW for better compatibility. This can change in the future). Similar versions of the code can be downloaded from the ACERT site.

David E Budil, Sanghyuk Lee, Sunil Saxena, Jack H Freed

Nonlinear-least-squares analysis of slow-motion EPR spectra in one and two dimensions using a modified Levenberg–Marquardt algorithm.

Journal of Magnetic Resonance, Series A, 120:155-189, 1996. (direct link)

All parameter definitions have been retained. (The fitting and UI code is not used)

Simple transforms are done external to the dll. To enable parallelization, N unique temporary copies of the DLLs are generated at program start and called in parallel. Unimportant factors are masked out (e.g. the scale) to allow efficient caching of unit spectra. For example, if two requested spectra only differ in scale, it needs to be calculated only once. Scaling occurs external to the dll.

MOMD

The DLL is only used for single orientations. the MOMD integrations is done external to the DLL to allow parallelization. Care has been taken to ensure results identical to the original MOMD code.

Additional convolutions

Also external to the DLL, optional convolutions (modulation, explicit protons, ¹³C, etc.) can be applied to the spectrum. These can be found on the "EPR Parameter...Tweaks" tab. The relevant online help page will have more information.

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