Multivariate Analysis Applications in X-ray Diffraction
Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigatin...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-12-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/11/1/12 |
| _version_ | 1827699273324560384 |
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| author | Pietro Guccione Mattia Lopresti Marco Milanesio Rocco Caliandro |
| author_facet | Pietro Guccione Mattia Lopresti Marco Milanesio Rocco Caliandro |
| author_sort | Pietro Guccione |
| collection | DOAJ |
| description | Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigating changes on powder samples occurring during repeated fast measurements; pump and probe experiments at X-ray free-electron laser (XFEL) sources supply structural characterization of fast photo-excitation processes. In all these cases, MA can facilitate the extraction of relevant information hidden in data, disclosing the possibility of automatic data processing even in absence of a priori structural knowledge. MA methods recently used in the field of X-ray diffraction are here reviewed and described, giving hints about theoretical background and possible applications. The use of MA in the framework of the modulated enhanced diffraction technique is described in detail. |
| first_indexed | 2024-03-10T13:46:35Z |
| format | Article |
| id | doaj.art-80f9823752c44f13b58d2c3a8fe5706e |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T13:46:35Z |
| publishDate | 2020-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-80f9823752c44f13b58d2c3a8fe5706e2023-11-21T02:33:12ZengMDPI AGCrystals2073-43522020-12-011111210.3390/cryst11010012Multivariate Analysis Applications in X-ray DiffractionPietro Guccione0Mattia Lopresti1Marco Milanesio2Rocco Caliandro3Dipartimento di Ingegneria Elettrica e dell’Informazione, Politecnico di Bari, via Orabona 4, 70125 Bari, ItalyDipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, 15121 Alessandria, ItalyDipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, 15121 Alessandria, ItalyInstitute of Crystallography, CNR, via Amendola, 122/o, 70126 Bari, ItalyMultivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigating changes on powder samples occurring during repeated fast measurements; pump and probe experiments at X-ray free-electron laser (XFEL) sources supply structural characterization of fast photo-excitation processes. In all these cases, MA can facilitate the extraction of relevant information hidden in data, disclosing the possibility of automatic data processing even in absence of a priori structural knowledge. MA methods recently used in the field of X-ray diffraction are here reviewed and described, giving hints about theoretical background and possible applications. The use of MA in the framework of the modulated enhanced diffraction technique is described in detail.https://www.mdpi.com/2073-4352/11/1/12multivariate analysischemometricsprincipal component analysispartial least squareX-ray powder diffractionX-ray single crystal diffraction |
| spellingShingle | Pietro Guccione Mattia Lopresti Marco Milanesio Rocco Caliandro Multivariate Analysis Applications in X-ray Diffraction Crystals multivariate analysis chemometrics principal component analysis partial least square X-ray powder diffraction X-ray single crystal diffraction |
| title | Multivariate Analysis Applications in X-ray Diffraction |
| title_full | Multivariate Analysis Applications in X-ray Diffraction |
| title_fullStr | Multivariate Analysis Applications in X-ray Diffraction |
| title_full_unstemmed | Multivariate Analysis Applications in X-ray Diffraction |
| title_short | Multivariate Analysis Applications in X-ray Diffraction |
| title_sort | multivariate analysis applications in x ray diffraction |
| topic | multivariate analysis chemometrics principal component analysis partial least square X-ray powder diffraction X-ray single crystal diffraction |
| url | https://www.mdpi.com/2073-4352/11/1/12 |
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