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)Īny 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.