Publications

@article{angel_uncertainties_2025,

title = {Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the textitCrystal Palace program for parametric crystal structure analysis},

author = {Ross J. Angel and Mattia L. Mazzucchelli and Lisa Baratelli and Catherine F. Schweinle and Tonci Balić-Žunić and Javier Gonzalez-Platas and Matteo Alvaro},

url = {https://journals.iucr.org/paper?S2053273325002682},

doi = {10.1107/S2053273325002682},

issn = {2053-2733},

year  = {2025},

date = {2025-05-01},

urldate = {2025-05-01},

journal = {Acta Crystallographica Section A Foundations and Advances},

volume = {81},

number = {3},

pages = {202–210},

abstract = {Crystal Palace 

 is a new Windows program for Parametric Analysis of Least-squares and Atomic Coordination with Estimated standard uncertainties (e.s.u.'s). The primary purpose of the program is to organize the refined structures from parametric structural studies (as a function of pressure or temperature or a series of compositions) for analysis of the structural trends, and the production of tables for publication without the risks associated with manual editing. The program reads structural information from one or more crystallographic information format (cif) files. It organizes the data by finding the structurally equivalent atoms in each structure and therefore can correctly organize structural information even if atom names or site occupancies are different, or the atom lists in the cif files are ordered differently. A major shortcoming of cif files as currently used is that they do not contain the full variance–covariance matrix from the structure refinement, but only the uncertainties of the individual positional parameters. Without the covariance of positional parameters, the e.s.u.'s of bond lengths and angles cannot be determined. 

 Crystal Palace 

 uses symmetry to estimate the major contributions to the covariance of atomic coordinates and thus realistic uncertainties of bond lengths, angles and polyhedral volumes. 

 Crystal Palace 

 also calculates various polyhedral distortion parameters and rigid-body corrections to bond lengths.},

keywords = {Crystallography, Single-crystal X-ray diffraction, software development},

pubstate = {published},

tppubtype = {article}

}

@article{mazzucchelli_entrapt_2021,

title = {EntraPT: An online platform for elastic geothermobarometry},

author = {Mattia Luca Mazzucchelli and Ross John Angel and Matteo Alvaro},

url = {https://doi.org/10.2138/am-2021-7693CCBYNCND},

doi = {10.2138/am-2021-7693CCBYNCND},

issn = {0003-004X},

year  = {2021},

date = {2021-05-01},

urldate = {2021-05-01},

journal = {American Mineralogist},

volume = {106},

number = {5},

pages = {830--837},

abstract = {EntraPT is a web-based application for elastic geobarometry freely accessible at the “Fiorenzo Mazzi” experimental mineralogy lab website (http://www.mineralogylab.com/software/). It provides an easy-to-use tool to calculate the entrapment conditions of inclusions, with error propagation, from the residual strain measured in mineral inclusions. EntraPT establishes a method and a workflow to import and analyze the measured residual strains, correctly calculates the mean stress in the inclusions, computes the entrapment isomekes with uncertainty estimation, and visualizes all the results in relevant graphs. It enables the user to avoid the many possible errors that can arise from manual handling of the data and from the numerous steps required in geobarometry calculations. All of the data, parameters, and settings are stored in a consistent format and can be exported as project files and spreadsheets, and imported back to EntraPT for further analysis. This allows researchers to store and/or share their data easily, making the checking and the comparison of data and results reliable. EntraPT is an online tool that does not require any download and/or installation, and it will be updated in the future with new functionalities made available from advances in the development of elastic geobarometry.},

keywords = {Elastic thermobarometry, Elasticity, Matlab, Raman thermobarometry, software development},

pubstate = {published},

tppubtype = {article}

}

@article{angel2017eosfit,

title = {EosFit-Pinc: A simple GUI for host-inclusion elastic thermobarometry},

author = {Ross John Angel and Mattia Luca Mazzucchelli and Matteo Alvaro and Fabrizio Nestola},

url = {https://doi.org/10.2138/am-2017-6190},

doi = {10.2138/am-2017-6190},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {American Mineralogist},

volume = {102},

number = {9},

pages = {1957--1960},

abstract = {Elastic geothermobarometry is a method of determining metamorphic conditions from the excess pressures exhibited by mineral inclusions trapped inside host minerals. An exact solution to the problem of combining non-linear Equations of State (EoS) with the elastic relaxation problem for elastically isotropic spherical host-inclusion systems without any approximations of linear elasticity is presented. The solution is encoded into a Windows GUI program EosFit-Pinc. The program performs host-inclusion calculations for spherical inclusions in elastically isotropic systems with full P-V-T EoS for both phases, with a wide variety of EoS types. The EoS values of any minerals can be loaded into the program for calculations. EosFit-Pinc calculates the isomeke of possible entrapment conditions from the pressure of an inclusion measured when the host is at any external pressure and temperature (including room conditions), and it can calculate final inclusion pressures from known entrapment conditions. It also calculates isomekes and isochors of the two phases.},

keywords = {Elastic thermobarometry, Elasticity, equations of state, Fortran, Raman thermobarometry, software development},

pubstate = {published},

tppubtype = {article}

}