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An interactive, general purpose tool for processing unidimensional profiles

with specific applications to diffraction and spectroscopic measurements


 User guide






                      Rocco Caliandro, Dr, PhD

                      CNR – Institute of Crystallography

                      via Amendola 122/o

                      70126 Bari, ITALY


Main Reference:

R. Caliandro, B.D. Belviso “RootProf: software for multivariate analysis of unidimensional profiles” J. Appl. Cryst. 47 (2014) 1087-1096 DOI: 10.1107/S1600576714005895


Selected publications were RootProf has been applied:

A. Zappi, L. Maini, G. Galimberti, R. Caliandro, D. Melucci “Quantifying API polymorphs in formulations using X-ray powder diffraction and multivariate standard addition method combined with net analyte signal analysis” European Journal of Pharmaceutical Sciences, 130 (2019) 36-43 DOI: 10.1016/j.ejps.2019.01.014

2018 PCCP HOT Article P. Guccione, L. Palin, B.D. Belviso, M. Milanesio, R. Caliandro “Principal component analysis for automatic extraction of solid-state kinetics from combined in situ experiments” Phys. Chem. Chem. Phys. 29 (2018) 19560–19571 DOI: 10.1039/c8cp02481b

P. Guccione, L. Palin,  M. Milanesio, B.D. Belviso, R. Caliandro “Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction” Phys. Chem. Chem. Phys. 4 (2018) 2175–2187 DOI: 10.1039/c7cp06326a6

R. Caliandro, B.D. Belviso, C. Cuocci, S. Fuertes, V. Sicilia, J.C. Hanson, G. Tutuncu, E. Doorhyee, A. Altomare “Dynamic characterization of structural changes in vapochromic compounds by pair distribution function” Powder Diffraction 32 (2017) S118–S122 DOI: 10.1017/s0885715617000094

L. Palin, R. Caliandro, D. Viterbo, M. Milanesio “Chemical selectivity in structure determination by the time dependent analysis of in situ XRPD data: a clear view of Xe thermal behavior inside a MFI zeolite” Phys. Chem. Chem. Phys. 17 (2015) 17480– 17493 DOI: 10.1039/c5cp02522b

R. Caliandro, G. Di Profio,  O. Nicolotti “Multivariate analysis of quaternary carbamazepine–saccharin mixtures by X-ray diffraction and infrared spectroscopy” J. Pharm. Biom. Anal. 78–79 (2013) 269– 279 DOI: 10.1016/j.jpba.2013.01.042

D Dibenedetto, G Rossetti, R Caliandro, P Carloni “A Molecular Dynamics Simulation-Based Interpretation of Nuclear Magnetic Resonance Multidimensional Heteronuclear Spectra of α-Synuclein· Dopamine Adducts”  Biochemistry 52 (2013), 6672-6683  DOI: 10.1021/bi400367r

G Di Profio, MT Reijonen, R Caliandro, A Guagliardi, E Curcio, E Drioli “Insights into the polymorphism of glycine: membrane crystallization in an electric field” Phys. Chem. Chem. Phys. 15 (2013), 9271-9280 DOI: 10.1039/C3CP50664A

A. Rizzuti, R. Caliandro, V. Gallo,  P. Mastrorilli,  G. Chita, M. Latronico “A combined approach for characterisation of fresh and brined vine leaves by X-ray powder diffraction, NMR spectroscopy and direct infusion high resolution mass spectrometry” Food Chemistry 141 (2013), 1908–1915 DOI: 10.1016/j.foodchem.2013.05.044