Computational procedure Gaussian-component

The Gaussian-1 and Gaussian-2 theories are general procedures for computing the total energies of molecules at their equilibrium geometries (they are known as Gl and G2 for short). Both consist of several component calculations whose results are then combined in a pre-defined way. 

Deconvolution methods can also be used to suppress residual water signals as demonstrated by Marion et Assuming that the latter are at the center of the spectral window, water is responsible for the low frequency component of the FID. A convolution of the time domain spectrum with a Gaussian or sine bell makes it possible to filter out the higher frequency and only retains the water component, which can later be subtracted from the original FID. This procedure can be fully automated and is quite appropriate for two- and three-dimensional experiments in the presence of water. The same year, Hoffman and Levy applied a computationally very demanding simulated annealing method to one-dimensional NMR spectra. 

The infrared spectrum of each sample was analyzed with a Fourier transform infrared (FTIR) microspectroscopy (IRT-5000-16/FTIR-6200, Jasco Co., Tokyo, Japan) equipvped with a mercury cadmium telluride (MCT) detector via a transmission technique (Gao Lin, 2010 Lin et al., 2006, 2010). All the FTIR spectra were obtained at a 4 cmi resolution and at 100 scans. The components and relative compositions of each sample were estimated quantitatively within the 1740-1600 cm-i region of FTIR spectra by a curve-fitting algorithm with a Gaussian-Lorenzian function (Cheng et al., 2008 Hu et al., 2002). The best curvefitting procedure was performed by iterative fits toward a minimum standard error. The relative composition of the component was computed to be the fractional area of the corresponding peak, divided by the sum of the area for all the peaks. 

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