#PRO II SIMULATION EXAMPLES WINDOWS#

Spectra, simulations and/or difference spectra can be printed on any standard Windows output device. For this example the simulations were done with WINDNMR, the stacked plot graphic was created with WinPLT, and the research was published as Amine-Chelated Aryllithium Reagents - Structure and Dynamics, Reich, Goldenberg, Gudmundsson, Sanders, Kulicke, Simon, Guzei J. This is useful for accurate Dynamic NMR line shape fitting. The program MestrC can load spectra in a number of formats, and save them as NUTS data files.ДЄny of the simulations can be performed while a spectrum is displayed on the screen for accurate estimation of NMR parameters or DNMR rate constants.Дifference spectra (Spectrum - Simulation) can be displayed ( Screen shot).

#PRO II SIMULATION EXAMPLES SOFTWARE#

The spectra must have been Fourier transformed by NUTS, PCNMR for Windows or the TECMAG software (WinDNMR cannot work with FID's). Ed.: Software, Special Issue 7, 1994) can be loaded, displayed, and printed. Spectra produced with the NUTS spectrum workup program, a TECMAG console, or PCNMR for Windows (J. Simulated spectra can be displayed as Lorenzian lines or in stick form (however stick spectra cannot be printed). Simulation data can be copied to and from a spreadsheet program like Excel, allowing sophisticated manipulation of simulation parameters (i.e., creating temperature dependent chemical shifts, nuclei populations or rate constants). 'Simulation groups' of up to 15 simulations can be saved and restored for efficient lecture presentation, or for documenting and manipulating a variable temperature DNMR simulation. Spectra are automatically recalculated for a 'movie' effect. Exchange of two first order multiplets coupled to 4 other nuclei (dddd, dq, dt, etc)ДЄny of the spectral parameters (chemical shifts, couplings, linewidth,vertical and horizontal expansion, etc) can be easily modified in a variety of ways: by typing in a number by adding or subtracting increments or by smoothly moving the number up or down with a spin bar.ABX 3 -> A 2X 3, AB part (e.g.: diastereotopic ethyl group).

#PRO II SIMULATION EXAMPLES FULL#

WINDNMR will also simulate full line shape calculations of Dynamic NMR (DNMR) spectra:

Up to 15 singlets, or 10 multiplets (s, d, t, q, etc.).

(e.g., the 'A' part of A M 3X 4 or A MXY 5 patterns).

First order multiplets of a nucleus coupled to others.

AB, AB 2, ABX ( screenshot), ABX 3, AA'BB', AA'XX' patterns.

WinDNMR will simulate the following NMR patterns: The program will run on all versions of Windows (95, 98, NT, ME, 2000, XP). The 16-bit version of WINDNMR was published by the Journal of Chemical Education - Software.

Line shape integration of overlapping peaks.

Measurement of rate constants by dynamic NMR line shape simulations.

To perform simulations of research NMR spectra:.

To serve a pedagogic function in teaching and learning NMR spectroscopy,.

WINDNMR-Pro (DNMR71.EXE) is a Windows program ( Author) for simulating high resolution NMR spectra.

Pro ii simulation examples