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)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).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,.Herein, the absorption spectra of MO are reproduced at various pH and ROI conditions.WINDNMR-Pro (DNMR71.EXE) is a Windows program ( Author) for simulating high resolution NMR spectra. The absorption spectra of the sample solutions of which pH conditions are unknown were then reproduced by calculating the linear combination of the loading spectra with the score values obtained from the conversion process. The conversion matrix from RGB values in a region of interests (ROI) to score values were linear-algebraically determined from the RGB values and score values of the standard solutions. Meanwhile, the loading spectra were obtained by principle component analysis of a series of absorption spectra of the standard solutions. The microscopic transmission images of the standard MO solutions at various pH conditions were acquired with a CMOS camera equipped with an invert microscope. The dataset contains microscopic images of aqueous methyl orange (MO), absorption spectra acquired with a spectrophotometer, loading spectra and calculation sheets for reproducing absorption spectra of aqueous MO from their RGB values of the microscopic images. The present dataset is related to the research paper entitled “Reproducing Absorption Spectra of pH Indicators from RGB Values of Microscopic Images” (Inagawa et al., 2020).
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