JST-DRX: A SOFTWARE TO GENERATE X-RAY POWDER DIFFRACTOGRAMS FROM PATENTS DATA

JST-DRX: A SOFTWARE TO GENERATE X-RAY POWDER DIFFRACTOGRAMS FROM PATENTS DATA

Tanaka, J. S.; O., Paiva-Santos. C.; Antonio, S. G.

Full Article:

Very often patents contain a barely legible diffractograms, which makes very difficult its comparison with the diffractograms of analyzed materials. On the other hand tables are provided with the values of 2q X Int (or d X Int) of the main peaks, which are described as those able to define whether that polymorph is present or not in the analysed material. This information can be supplemented when the diffractogram in the patent is clearly presented, i.e. when it is possible to measure the position and intensity of other peaks in the diffractograms, which were not provided in the tables. The X-Ray Powder Diffractograms (XRPD) can be used in the analysis of pharmaceuticals, through comparisons between diffractograms obtained from the patent and other references. To allow such comparisons to be carried out in the most accurate manner, a software JST-DRX has been developed. It generates x-ray powder diffractograms based in the data obtained from patents and articles. The generated diffractograms can be used by the pharmaceutical industry associates in routine analysis of pharmaceutical raw materials or products. The analyse process becomes even simpler if using the transparency and overlay features of the Powerpoint® or the Libreoffice Impress. With the JST-DRX it is possible to generate diffractograms that trully represents the crystalline forms described in patents and articles, allowing its use by the pharmaceutical companies to analyse pharmaceutical raw materials or products.

Very often patents contain a barely legible diffractograms, which makes very difficult its comparison with the diffractograms of analyzed materials. On the other hand tables are provided with the values of 2q X Int (or d X Int) of the main peaks, which are described as those able to define whether that polymorph is present or not in the analysed material. This information can be supplemented when the diffractogram in the patent is clearly presented, i.e. when it is possible to measure the position and intensity of other peaks in the diffractograms, which were not provided in the tables. The X-Ray Powder Diffractograms (XRPD) can be used in the analysis of pharmaceuticals, through comparisons between diffractograms obtained from the patent and other references. To allow such comparisons to be carried out in the most accurate manner, a software JST-DRX has been developed. It generates x-ray powder diffractograms based in the data obtained from patents and articles. The generated diffractograms can be used by the pharmaceutical industry associates in routine analysis of pharmaceutical raw materials or products. The analyse process becomes even simpler if using the transparency and overlay features of the Powerpoint® or the Libreoffice Impress. With the JST-DRX it is possible to generate diffractograms that trully represents the crystalline forms described in patents and articles, allowing its use by the pharmaceutical companies to analyse pharmaceutical raw materials or products.

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DOI: 10.5151/phypro-sic100-042

Como citar:

Tanaka, J. S.; O., Paiva-Santos. C.; Antonio, S. G.; "JST-DRX: A SOFTWARE TO GENERATE X-RAY POWDER DIFFRACTOGRAMS FROM PATENTS DATA", p-42-42. In: Proceedings of the International Symposium on Crystallography [Blucher Physics Proceedings, v.1, n.3]. São Paulo: Blucher, 2015.
ISSN 23582359, DOI 10.5151/phypro-sic100-042