CRIAÇÃO DE SOFTWARE WEB PARA INDEXAÇÃO DE PICOS CRISTALOGRÁFICOS ASSOCIADOS ÀS DIFRATOGRAMAS DE RAIOS X UTILIZANDO O ALGORITMO SEARCH-MATCH
CREATION OF A WEB SOFTWARE FOR CRYSTALLOGRAPHIC PEAK INDEXING ASSOCIATED TO X-RAY DIFFRACTOGRAMS USING THE SEARCH-MATCH ALGORITHM
DOI:
https://doi.org/10.18066/revistaunivap.v30i65.4518
Abstract
Diffractometer is a device that measures the intensity of the diffraction of X-ray beams applied to a sample at an angle of 2θ and records it in files that allow the generation of a linear graph, called diffractogram. Much information can be obtained by analyzing this graph together with the crystal lattice parameters of the studied sample. These data are obtained by submitting the results to the comparison with other diffraction patterns, and this is currently done using a software that performs the processing, analysis and refinement of the diffractograms. Nonetheless, most of them do not support the Portuguese Language, they are costly and, especially, depend on installation particularities, making the research expensive or unfeasible. This work proposes a national alternative, creating a web software that performs the indexing of a diffractogram using the search-match algorithm for the comparison with an open crystallographic database. The software successfully indexed already known diffractograms, comparing the results obtained with those derived from other methods and proprietary software, such as OriginLab and TOPAS, in addition to the software used as a basis for the development. It is concluded that the offer of this system will be relevant for the academic community, especially for the institution that will make it available
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References
Bootstrap Team. (n.d.). Build fast, responsive sites with Bootstrap. The most popular HTML, CSS, and JS library in the world: https://getbootstrap.com/
Borges, J. R. (2019, 6 de janeiro). Medium. O que é SOLID - O guia completo para você entender os 5 princípios da POO: https://medium.com/desenvolvendo-com-paixao/o-que-%C3%A9-solid-o-guia-completo-para-voc%C3%AA-entender-os-5-princ%C3%ADpios-da-poo-2b937b3fc530
Brum, M. A., Beck, F., Silva, O. E., Callegari, G. L., Carara, M. A., Marques, S., & Rigue, J. N. (2019). Use of the X-ray diffraction technique for the study of samples of Ti-6Al-4V forged and manufactured by Selective Laser Melting. Ciência e Natura, 40, 249–254. https://doi.org/10.5902/2179460X35528
Callister Jr., W. D., & Rethwisch, D. G. (2021). Ciência e Engenharia de Materiais : Uma Introdução (10 ed.). LTC.
Carneiro, F. d., & Magnago, R. D. (2016, 16 de dezembro). Análise de fases: MEMAT/UNIFOA (patente brasileira nº BR 51 2016 001736 8). Instituto Nacional da Propriedade Industrial.
Cullity, B., & Stock, S. (2014). Elements of X-Ray Diffraction (3rd ed.). Pearson Education Limited.
GitHub Inc. (n.d.). GitHub. https://github.com/
Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. F., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P., & Le Bail, A. (2009). Applied Crystallography. In Crystallography Open Database: an open-access collection of crystal structures (pp. 726–729). COD.
Grazulis, S., Daskevic, A., Merkys, A., Chateigner, D., Lutterotti, L., Quiros, M., Serebryanaya, N. R., Moeck, P., Downs, R. T., & Le Bail, A. (2011). Nucleic Acids Research. In Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration, 40, D420–D427.
Hall, S. R., Allen, F. H., & Brown, I. D. (1991). The Crystallographic Information File (CIF): a New Standard Archive File for Crystallography. Acta Crystallographica, A47, 655-685.
International Union of Crystallography. (n.d.). Crystallographica Search-Match. https://www.iucr.org/resources/other-directories/software/crystallographica-search-match
Lemos, M. F., Oliveira, P. C., Ruela, L. C., Santos, M. d., Slveira, T. C., & Reis, J. d. (2013). Aplicabilidade da Arquitetura MVC em uma Aplicação Web (WebApps). RE3C - Revista Eletrônica Científica de Ciência da Computação, 8(1).
Magnago, R. d., Pereira, F. d., da Silva, P. C., de Souza, J. C., & dos Santos, C. (Novembro de 2016). Materials Science Forum. Infiltrated Spinel-Based Ceramic (MgAl2O4) for Dental Application, 881, 176–180. https://doi.org/10.4028/www.scientific.net/MSF.881.176
Microsoft Corporation. (n.d.). from C#: Modern, open-source programming language for .NET: https://dotnet.microsoft.com/languages/csharp
Microsoft Corporation. (n.d.). Visual Studio: IDE e Editor de Código para Desenvolvedores de Software e Teams. https://visualstudio.microsoft.com/pt-br/
Napolitano, H. B., Camargo, A. J., Mascarenhas, Y. P., Vencato, I., & Lariucci, C. (2007). Análise da difração dos Raios X. Revista Processos Químicos, 1(1), 35-45. https://doi.org/10.19142/rpq.v01i01.p35-45.2007
NumPy Steering Council. (2021). NumPy. https://numpy.org/
Oracle Corporation. (n.d.). MySQL. https://www.mysql.com/
Riverbank Computing Limited. (2021). Riverbank Computing: Introduction. https://riverbankcomputing.com/software/pyqt/
Seckler, M., Heinz, S., Bargas-Avila, J. A., Opwis, K., & Tuch, A. N. (2014). Designing usable web forms: empirical evaluation of web form improvement guidelines. In Proceedings of the SIGCHI Conference on Human Factors in Computing Systems, 1275-1284. https://doi.org/10.1145/2556288.2557265
Shimadzu. (n.d.). Difratrômetros. https://www.shimadzu.com.br/analitica/produtos/difratometros/
Silva, R. F. (2020). A Difração de Raios X: uma Técnica de Investigação da Estrutura Cristalina de Materiais. Revista Processos Químicos, 14(27), 73-82. https://doi.org/10.19142/rpq.v14i27.577
Sochi, T. (2010). High Throughput Software for Powder Diffraction and its Application to Heterogeneous Catalysis. Department of Crystallography, Birkbeck College.
Sommerville, I. (2011). Engenharia de Software (9 ed.). Pearson; Prentice Hall.
Steffen, C. (2020). A tela dos dispositivos Android: um percurso de pesquisa sobre design responsivo. Projética, 11(2), 15-34. https://doi.org/10.5433/2236-2207.2020v11n2p15
The Matplotlib Development Team. (2021). Matplotlib: Visualization with Python. https://matplotlib.org/
The Python Software Foundation. (2021). Welcome to Python.org. https://www.python.org/
Torvalds, L. B., & Hamano, J. (n.d.). Git. https://git-scm.com/
Williams, T., & Kelley, C. (n.d.). Gnuplot. http://www.gnuplot.info/
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Published
2024-03-25
How to Cite
Moreira Moraes da Silva, F., & de Oliveira Magnago, R. (2024). CREATION OF A WEB SOFTWARE FOR CRYSTALLOGRAPHIC PEAK INDEXING ASSOCIATED TO X-RAY DIFFRACTOGRAMS USING THE SEARCH-MATCH ALGORITHM. Revista Univap, 30(65). https://doi.org/10.18066/revistaunivap.v30i65.4518
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Copyright (c) 2023 Revista Univap
This work is licensed under a Creative Commons Attribution 4.0 International License.
This work is licensed under a Creative Commons Attribution 4.0 International.
This license allows others to distribute, remix, tweak, and build upon your work, even commercially, as long as they credit you for the original creation.
http://creativecommons.org/licenses/by/4.0/legalcode
DOI:
https://doi.org/10.18066/revistaunivap.v30i65.4518Abstract
Diffractometer is a device that measures the intensity of the diffraction of X-ray beams applied to a sample at an angle of 2θ and records it in files that allow the generation of a linear graph, called diffractogram. Much information can be obtained by analyzing this graph together with the crystal lattice parameters of the studied sample. These data are obtained by submitting the results to the comparison with other diffraction patterns, and this is currently done using a software that performs the processing, analysis and refinement of the diffractograms. Nonetheless, most of them do not support the Portuguese Language, they are costly and, especially, depend on installation particularities, making the research expensive or unfeasible. This work proposes a national alternative, creating a web software that performs the indexing of a diffractogram using the search-match algorithm for the comparison with an open crystallographic database. The software successfully indexed already known diffractograms, comparing the results obtained with those derived from other methods and proprietary software, such as OriginLab and TOPAS, in addition to the software used as a basis for the development. It is concluded that the offer of this system will be relevant for the academic community, especially for the institution that will make it available
Downloads
References
Bootstrap Team. (n.d.). Build fast, responsive sites with Bootstrap. The most popular HTML, CSS, and JS library in the world: https://getbootstrap.com/
Borges, J. R. (2019, 6 de janeiro). Medium. O que é SOLID - O guia completo para você entender os 5 princípios da POO: https://medium.com/desenvolvendo-com-paixao/o-que-%C3%A9-solid-o-guia-completo-para-voc%C3%AA-entender-os-5-princ%C3%ADpios-da-poo-2b937b3fc530
Brum, M. A., Beck, F., Silva, O. E., Callegari, G. L., Carara, M. A., Marques, S., & Rigue, J. N. (2019). Use of the X-ray diffraction technique for the study of samples of Ti-6Al-4V forged and manufactured by Selective Laser Melting. Ciência e Natura, 40, 249–254. https://doi.org/10.5902/2179460X35528
Callister Jr., W. D., & Rethwisch, D. G. (2021). Ciência e Engenharia de Materiais : Uma Introdução (10 ed.). LTC.
Carneiro, F. d., & Magnago, R. D. (2016, 16 de dezembro). Análise de fases: MEMAT/UNIFOA (patente brasileira nº BR 51 2016 001736 8). Instituto Nacional da Propriedade Industrial.
Cullity, B., & Stock, S. (2014). Elements of X-Ray Diffraction (3rd ed.). Pearson Education Limited.
GitHub Inc. (n.d.). GitHub. https://github.com/
Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. F., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P., & Le Bail, A. (2009). Applied Crystallography. In Crystallography Open Database: an open-access collection of crystal structures (pp. 726–729). COD.
Grazulis, S., Daskevic, A., Merkys, A., Chateigner, D., Lutterotti, L., Quiros, M., Serebryanaya, N. R., Moeck, P., Downs, R. T., & Le Bail, A. (2011). Nucleic Acids Research. In Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration, 40, D420–D427.
Hall, S. R., Allen, F. H., & Brown, I. D. (1991). The Crystallographic Information File (CIF): a New Standard Archive File for Crystallography. Acta Crystallographica, A47, 655-685.
International Union of Crystallography. (n.d.). Crystallographica Search-Match. https://www.iucr.org/resources/other-directories/software/crystallographica-search-match
Lemos, M. F., Oliveira, P. C., Ruela, L. C., Santos, M. d., Slveira, T. C., & Reis, J. d. (2013). Aplicabilidade da Arquitetura MVC em uma Aplicação Web (WebApps). RE3C - Revista Eletrônica Científica de Ciência da Computação, 8(1).
Magnago, R. d., Pereira, F. d., da Silva, P. C., de Souza, J. C., & dos Santos, C. (Novembro de 2016). Materials Science Forum. Infiltrated Spinel-Based Ceramic (MgAl2O4) for Dental Application, 881, 176–180. https://doi.org/10.4028/www.scientific.net/MSF.881.176
Microsoft Corporation. (n.d.). from C#: Modern, open-source programming language for .NET: https://dotnet.microsoft.com/languages/csharp
Microsoft Corporation. (n.d.). Visual Studio: IDE e Editor de Código para Desenvolvedores de Software e Teams. https://visualstudio.microsoft.com/pt-br/
Napolitano, H. B., Camargo, A. J., Mascarenhas, Y. P., Vencato, I., & Lariucci, C. (2007). Análise da difração dos Raios X. Revista Processos Químicos, 1(1), 35-45. https://doi.org/10.19142/rpq.v01i01.p35-45.2007
NumPy Steering Council. (2021). NumPy. https://numpy.org/
Oracle Corporation. (n.d.). MySQL. https://www.mysql.com/
Riverbank Computing Limited. (2021). Riverbank Computing: Introduction. https://riverbankcomputing.com/software/pyqt/
Seckler, M., Heinz, S., Bargas-Avila, J. A., Opwis, K., & Tuch, A. N. (2014). Designing usable web forms: empirical evaluation of web form improvement guidelines. In Proceedings of the SIGCHI Conference on Human Factors in Computing Systems, 1275-1284. https://doi.org/10.1145/2556288.2557265
Shimadzu. (n.d.). Difratrômetros. https://www.shimadzu.com.br/analitica/produtos/difratometros/
Silva, R. F. (2020). A Difração de Raios X: uma Técnica de Investigação da Estrutura Cristalina de Materiais. Revista Processos Químicos, 14(27), 73-82. https://doi.org/10.19142/rpq.v14i27.577
Sochi, T. (2010). High Throughput Software for Powder Diffraction and its Application to Heterogeneous Catalysis. Department of Crystallography, Birkbeck College.
Sommerville, I. (2011). Engenharia de Software (9 ed.). Pearson; Prentice Hall.
Steffen, C. (2020). A tela dos dispositivos Android: um percurso de pesquisa sobre design responsivo. Projética, 11(2), 15-34. https://doi.org/10.5433/2236-2207.2020v11n2p15
The Matplotlib Development Team. (2021). Matplotlib: Visualization with Python. https://matplotlib.org/
The Python Software Foundation. (2021). Welcome to Python.org. https://www.python.org/
Torvalds, L. B., & Hamano, J. (n.d.). Git. https://git-scm.com/
Williams, T., & Kelley, C. (n.d.). Gnuplot. http://www.gnuplot.info/
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Copyright (c) 2023 Revista Univap
This work is licensed under a Creative Commons Attribution 4.0 International License.
This work is licensed under a Creative Commons Attribution 4.0 International.
This license allows others to distribute, remix, tweak, and build upon your work, even commercially, as long as they credit you for the original creation.
http://creativecommons.org/licenses/by/4.0/legalcode
