Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra
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KeywordsAnalyse Difference Calculated Spectrum Core Potential Effective Core Potential Important Instrument
Depending on the solvent and concentration, measured CD spectra are more or less noisy. Moreover, calculated spectra are frequently shifted to the blue while measured and calculated Δε might differ which complicates the analyses. Our newly coded Spectra Curve Manager  partly solves these problems. First the program subtracts the background from the measured raw spectrum. Subsequently, a graphical interface analyses differences between the measured and calculated spectra. Smoothing of the experimental spectra is performed by numerical algorithms, and the shift of the spectrum is minimized by displacement of the calculated spectra along the λ-axis. The Δε can be fitted as well. These combined methods facilitate comparison of measured and calculated spectra and, therefore, analysis of experimental results.
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