| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1404601 | Journal of Molecular Structure | 2006 | 5 Pages |
The study aims to develop a reliable, quantitative method for positive identification or discrimination of a substance, when it is compared to a set of similar ones. In the course of the study a group of structurally related compounds, namely a set of β-lactam antimicrobial agents has been explored.Identification of a substance was based on the comparison of its spectrum with that of a reference material by using two functional algorithms. The algorithm based on the calculation of correlation coefficient between the first derivatives of the spectra has been proved more powerful than that using the original spectra. Then the results in a few spectral regions were likened. Limiting values were proposed for correlation coefficients that allow for qualification of a substance as identical to the reference one.
