CHARISMA Publications
Artificial Intelligence-Powered Raman Spectroscopy through Open Science and FAIR Principles
Authors: Nicolas Coca-Lopez, Victor Alcolea-Rodriguez, Miguel A. Bañares, Sandor Brockhauser, Julien Gorenflot, Alex Henderson, Ron Hildebrandt, Nina Jeliazkova, Nikolay Kochev, Enrique Lozano Diz, Zdenek Pilat, Dario Polli, Philip Strömert, Chris Sturm, Renzo Vanna, Raquel Portela
This review paper addresses how a concerted effort toward digitalization, incorporating principles of Open Science and FAIR data (Findable, Accessible, Interoperable, and Reusable), is essential to develop and implement robust, standardized, and accessible digital workflows. These workflows are key to unlock the full power of Raman spectroscopy in combination with AI.
Advanced spectroscopic characterization of calcium carbonate polymorphs: Ab initio dynamic approaches and experimental Raman
Authors: Fileto Rodríguez, Robin Francotte, Beata Taudul, Jianing Wang, Ionut Tranca, Diane Sorgeloos, Enrique Lozano Diz, Monica Calatayud, Frederik Tielens
This work represents a step forward in accurately modeling and interpreting the spectroscopic behavior of ionic materials, pushing the boundaries of computational materials science.
Spectral harmonization of Raman data for reliable anti-counterfeiting analysis
Authors: María Fernández-Álvarez, Alberto Moure, Pablo Rabasco, Esther Gómez, Vicente García-Juez, José Francisco Fernández
The main objective of this work is to establish a feasible approach to harmonize different Raman systems to enable the comparison of Raman spectra within the context of counterfeit detection. The goal is to ensure that different Raman systems produce equivalent results, thereby fostering interoperability among Raman instruments.
Impact of Beam Profile on Raman Spectroscopy Measurements
Authors: Dimitrios Tsikritsis, Nicolas Coca-Lopez, Vassilis Μ. Papadakis, Keith R. Paton, Raquel Portela, George Kenanakis, Miguel A. Bañares, Natalie A. Belsey
This work highlights the importance of identifying beam distortions and aids awareness of the implications on the optical characteristics of the focal spot; ultimately, how this may impact the quality of Raman spectroscopy data.
Advanced spectroscopic characterization of calcium carbonate polymorphs: Ab initio dynamic approaches and experimental Raman
Authors: Fileto Rodríguez, Robin Francotte, Beata Taudul, Jianing Wang, Ionut Tranca, Diane Sorgeloos, Enrique Lozano Diz, Monica Calatayud, Frederik Tielens
Our findings lead the way for the accurate computation of vibrational spectra in materials where anharmonicity, temperature or conformational variety have a considerable impact in the resulting spectrum. This work represents a step forward in accurately modeling and interpreting the spectroscopic behavior of ionic materials, pushing the boundaries of computational materials science.
Towards quantification of luminance values in photoluminescence and Raman spectroscopies by using a reference material
Authors: María Fernández-Álvarez, Sonia Marín-Cortés, Alberto Moure, José Francisco Fernández
This work aims to develop a new universal methodology to correlate the arbitrary intensity units from a photoluminescence spectrometer with luminance (µcd/mm2), to quantify the photoluminescent intensity of materials.
Raman spectroscopy study of the role of dispersion and interfaces in the improvement of the mechanical properties of epoxy-TiO2 composites
Authors: María Fernández-Álvarez, Alberto Moure, Luis Angulo Delgado, Julián J. Reinosa, José F. Fernández
This work highlights the importance of engineering the dispersion and interface of TiO2 particles in an epoxy matrix and demonstrates the potential to predict the final properties of a composite through a novel evaluation using Confocal Raman microscopy.
A library for Raman spectroscopy harmonization
Authors: Georgiev, Georgi; Iliev, Luchesar; Lellinger, Dirk; Marinov, Evgeni; Coca López, Nicolás; Jeliazkova, Nina
An Interlaboratory Study to Minimize Wavelength Calibration Uncertainty Due to Peak Fitting of Reference Material Spectra in Raman Spectroscopy
Authors: Dirk Lellinger, James Thomson, Nicolas Coca-Lopez, Afroditi Ntziouni, Nikolaos Nikoloudakis, María Fernández-Álvarez, Nina Jeliazkova, Miguel A Bañares, Raquel Portela, Enrique Lozano Diz
This study refines wavelength calibration by optimizing peak fitting of reference material spectra—enhancing data reliability across instruments and applications.
Open Source for Raman Spectroscopy Data Harmonization
Authors: Georgi Georgiev, Dirk Lelinger, Luchesar Iliev, Vedrin Jeliazkov, Miguel Banares, Raquel Portela, Nina Jeliazkova
Raman spectroscopy is becoming a key technology used in the research and development for characterization of materials. Ideally, spectra should be comparable and linked to specific material properties. However, in real life, Raman spectra differ between instruments and depend on the spectrometer, optical path, or sample environment, among others, and only a limited number of calibration standards for Raman spectroscopy are available to date.
Spectra.adma.ai User Guide
Authors: Nikolay Kochev, Sergei Soroka, Luchesar Iliev, Slava Tsoneva, Nina Jeliazkova
This is a user guide to a web application for accessing the CHARISMA database and search Raman spectral library by metadata and spectrum similarity.
CWA 18133 | Raman instruments calibration and verification protocols
CWA 18133 | Raman instruments calibration and verification protocols has valuable contributions from CHARISMA partners (NTUA, CSIC, UNE, ELODIZ, LBF, and IdeaConsult).
You can read the document here.
CWA 18134 | Raman instruments twinning protocol
CWA 18134 | Raman instruments twinning protocol has valuable contributions from CHARISMA partners (NTUA, CSIC, UNE, ELoDiz, LBF, and Ideaconsult).
You can read the document here.
An intuitive approach for spike removal in Raman spectra based on peaks’ prominence and width
Author: Nicolas Coca-Lopez
This article contributes to the development and testing open-source and easy-to-implement algorithms that improve the Raman data processing workflow through presentation and validation of two approaches for spike detection and correction in Raman spectral data from graphene.
New Protocol for Twinning of Raman Devices Toward a Raman Intensity Harmonization
Authors: María Fernández-Álvarez, Alberto Moure, Julián Jiménez Reinosa , Enrique Lozano Diz, José Francisco Fernández
This article presents a new protocol applied to twin Raman devices to achieve a conversion of the signal between them.
Experimental characterization data on aggregates from construction and demolition wastes for the assistance in sorting and recycling practices
Authors: Sonia Marín-Cortés, María Fernández-Álvarez, Esther Enríquez & José F. Fernández
Raman Characterization of Plastics: A DFT Study of Polystyrene
Authors: Beata Taudul, Frederik Tielens & Monica Calatayud
This research article explains the use of Raman spectroscopy as a relevant technique for plastics properties characterisation.
LEGO Blocks as “Standard” Samples for Evaluation of Fluorescence Avoidance and Mitigation in Raman Spectroscopy
Authors: Richard A. Crocombe, Brooke W. Kammrath, William D. P. Costa, Pauline E. Leary & Thomas J. Tague
A new research article about fluorescence interference in Raman spectroscopy is now available for download. Check it out!
Report on NMBP-35 Workshop: “From Research to Industry: How Characterisation and Digitization Change the Game”
Authors: Costas Charitidis, Miguel A. Bañares, Raquel Portela, Georgios Konstantopoulos, Savvas Orfanidis, Theodoros Tsatsoulis, Marco Sebastiani, Nikolaj Zangenberg, Ennio Capria, Gerhard Goldbeck, Alexandra Simperler, Yanaris Ortega Garcia
The report on NMBP-35 Workshop: "From Research to Industry: How Characterisation and Digitization Change the Game" is now available for download. Enjoy reading!
Evaluation of poly(lactic acid) and ECOVIO based biocomposites loaded with antimicrobial sodium phosphate microparticles
Authors: I. Mena-Prado, J.J. Reinosa, M. Fernández-García, J.F. Fernández, A. Muñoz-Bonilla, A. del Campo
CHARISMA is proud to announce a new scientific article published in October 2023 in International Journal of Biological Macromolecules by our project experts. The article is open access, and fully available to read and download. Check it out!