Spectroscopic peak fitting

To further xmderstand the mechanisms of complexations. Palmer et al. [95] went on to use a non-destructive spectroscopic technique. X-ray photoelectron spectroscopy (XPS), to investigate the interactions of the drug (P-HCl)-polymer (Na CMC) complex. This technique provides a quantitative determination of the elemental surface composition of the tablet matrix. The peaks fits of C (Is), O (Is), N (Is) and Cl (2p) are shown in Figure 2.7. For the analyzed APENa CMC PEO hydrated tablet, C (Is) peak at 288.48 eV is a strong indication of an amine group attached to the carbon atom. 

KWW function with a / of 0.65 0.03 was found to fit well the imaginary parts of CpK ([Q,/r] ) at all temperatures. The peak relaxation frequencies were found to follow VTF law with a To of (128 5) K, very close to the Kauzmann temperature of 134 K. Such specific heat spectroscopy measurements, as described above have great potential for use, where other relaxation spectroscopic methods are either difficult or inconceivable. 

Spectroscopic evidence (22) indicates that Pt(6—MPR)2 and Pt(2—A—6—MPR)2 have the [N(7)-S(6)l chelate structure. A comparison of the Fourier-transformed spectra for the Pt and Pd complexes of 6-MPR in this study (Figure 4) shows that they all contain two distinguishable peaks. The assignment of these peaks to Pt-N and Pt-S back-scatterings, in increasing distance, was subsequently supported by curve-fitting. 

Quantal spectroscopic constants, as defined in Eq. (25), were calculated for the three reactions from fits to assigned peak energies in the finite-resolution density. Vibrationally adiabatic thresholds (the maxima in vibrationally adiabatic curves calculated using the procedure described for H 4- H2) were also least-squares fit with Eq. (25). Results are... 

The only spectroscopic study reported is that of Allen and Warren (74), but unlike the NiFe anion the interpretation of the spectrum presents few problems. The results are shown in Fig. 12 and in Table 2 (viii), together with the assignments and the Dq and B fitting parameters. The Cu3+ ion possesses a d electronic configuration, and the two moderately strong bands at 14.1 and 20.4 K. are readily assigned as the A2j (t g el)- - Ysg, and Tiy (t geg) transitions respectively, whilst the weak peak at 9.6 and the faint shoulder at 16.4 A K. correspond to the intra-subshell (<2 ) spin-forbidden transitions, A2 - - Ej, and Ai,. From the positions of the spin-allowed bands and 635 are obtained. 

This view is borne out by the spectroscopic study of Allen and Warren (103). For a high-spin d system the ground state is a Aij level, and all d—d transitions would be spin-forbidden, but the intensities of the bands observed below about 25 kK. are comparable with those found for the spin-allowed bands of low-spin NiFe . Whilst it is not possible to place too much rehance on intensity values obtained by reflectance (s. Sect. 1 (iv)), it is usually easy to distinguish between spin-allowed and spin-forbidden transitions, and on this basis the bands lying between 17 and 25 kK.. (Table 3 (iv)) are assigned as spin-allowed doublet-doublet excitations, whilst the much weaker absorptions at 6.4 and 10.3 AK. represent transitions to quartet states. Resolution of the absorption r on above 15 kK., by Gaussian analysis, yields the peak positions shoAvn in the Table, and the bands may be fitted by the parameters Dy=2030 cm. i. 

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