Spectral simulations software

The foremost benefit of spectral simulation tools is to simplify the exploration of various "what if " scenarios in MRS experimentation. Spectral simulation is much like the first "killer app" for the personal computer, VisiCalc. That program enabled users, originally in business but eventually in a wide variety of fields, to model and ask "what if" questions about a range of mathematical and business trends. It simplified laborious pencil and paper calculations that took hours or days into electronic operations that took seconds. As a PC application, no longer was it just large corporations with specialized software and mainframes who could afford to mathematically model business trends. The introduction of a... 

The spectral simulations used WINDNMR-Pro, H.J. Reich, Dynamic NMR Spectra for Windows. J. Chem. Educ. Software 1996 3D2. 

During the structure determination process, partial structures can be proposed from interpretation of various pieces of data, and, if the proposed partial structure can be corroborated by other spectral data, then confidence is raised in the proposed partial structure. To make this process more efficient, a number of commercial sources now provide simulation software that can approximate various spectra for a given structure. Three of the most common commercially available software packages for NMR simulation are WIN-SPECEDIT (50), CSEARCH (51), and ACD (52). 

Stoll S, Schweiger A (2006) EasySpin, a comprehensive software package for spectral simulation and analysis in EPR. J Magn Reson 178 42-55... 

In this decade, the hardware capacity of the computer rapidly progressed with remarkable development of the software performance of the quantum chemical calculation, and we are, then, able to perform the precise calculation about the electronic state of the substances. In the present work, we, thus, intend to predict valence XPS (VXPS), IR, and NMR spectra of representative polymers (polyethylene (PE), polystyrene (PS), polymethyl methacrylate (PMMA), and polyvinyl chloride (PVC)) from the latest quantum chemical calculation using the polymer model molecules. Definitely, such spectral simulations of the polymers are performed by B3LYP/6-3lH-G(d,p) basis calculations in GAUSSIAN 09 [1], and we compare the simulated spectra with the experimental results in order to discuss the electronic states of the polymers. 

To overcome possible errors in the derived parameters when fitting NMR spectra of powdered samples with large quadrupolar interactions, Perras et al. developed and implemented an exact treatment of the quadrupolar and Zeeman interactions for stationary powdered samples [9]. The software, QUEST (QUadrupolar Exact SofTware), is freely available and produces spectral simulations in a fraction of a second on a modem computer [10]. The importance of this exact treatment was demonstrated in a SSNMR study of a series of organic compounds featuring covalent... 

Software is also being developed to simulate mass spectral data of given structure. One such program, MASSIMO (mass spectra simulator), has been developed in parallel with the FRANZ algorithms and gives predictions for both peaks and intensities of fragment ions. 

Software for extraction of distances from CW spectra, e.g., by analysis of spectral lineshapes by simulation or lineshape deconvolution [50, 81], is available and reviewed in [148]. 

In Fig. 4d, the effect of spin dilution is illustrated. Spectral broadening is clearly evident in the spectral wings of the fully labeled sample. The shortest distance between two adjacent monomers based on the X-ray structure (PDB 18L8) can now be simulated with the software MMM (http //www.epr.ethz.ch/software/index) based on a rotamer library approach [7] showing a mean distance of 1.4 nm, in agreement with the dipolar broadening observed. 

---