Zapata Arráez, Félix

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Zapata Arráez, Félix

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Zapata Arráez, Félix

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Universidad de Murcia. Departamento de Química Analítica

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Open Access
Forensic examination of textile fibres using Raman imaging and multivariate analysis
(Elsevier B.V., 2021-12-03) Ortega-Ojeda, Fernando E.; García-Ruiz, Carmen; Zapata Arráez, Félix; Química Analítica; Facultades,Servicios y Escuelas::Facultades de la UMU::Facultad de Química
Vibrational spectroscopic techniques have shown to be highly suitable for the identification and comparison of textile fibres and clothing fabrics. On the other hand, new chemical imaging modes based on these spectroscopic techniques are becoming useful in multiple fields. This is particularly important to, for instance, chemically visualize and screen different samples including forensic evidence (crime scene investigation), chemical and food products (quality control), biological tissues and living beings (medical imaging), among others. This study explores the forensic examination and selective chemical visualization of textile fibres and clothing fabrics using Raman imaging. Four experiments were performed, which were focused on the screening of (i) white different materials made of 100 % cotton (gauze, cotton wool, t-shirt, and swab), (ii) polyester and cotton fabrics evidence of the same colour, (iii) five different coloured cotton fabrics, and (iv) textile fibres of different materials (acrylic, cotton, nylon, polyester, and silk). Several methods of multivariate chemometric analysis including principal component analysis (PCA), multivariate analysis of variance (MANOVA), and multivariate curve resolution (MCR) were applied to enhance the limited visual comparison of the spectra accomplished with the unaided eye. The results evidenced the suitability of Raman imaging to statistically discriminate textile fibres and fabrics due to the chemical composition of both the clothing material and the dyestuff.
Open Access
Authentication strategy for paprika analysis according to geographical origin and study of adulteration using near infrared spectroscopy and chemometric approaches
(Elsevier, 2024-02-17) Castell, Ana; Arroyo-Manzanares, Natalia; López-García, Ignacio; Viñas, Pilar; Zapata Arráez, Félix; Química Analítica
Paprika is a spice whose composition and characteristics vary with its geographical origin and additionally is illegally adulterated with dyes to improve its appearance. This work proposes a strategy based on Fourier transform near infrared (FT-NIR) analysis and chemometric tools for its authentication and detection of fraud. A total of 115 paprika samples were analyzed, including paprika with protected designation of origin (PDO) labels from Spain, France and Hungary, and samples from China and Zambia. The proposed orthogonal partial least squares-discriminant analysis (OPLS-DA) models allow to distinguish paprika according to its PDO and variety, as well as to identify adulteration with Sudan dyes or Congo red. Partial least squares regressions allow to quantify the adulterant in paprika from 0.1 to 5 %. Chemometric models achieved high classification success rates and suitable linearities. The proposed strategy is presented as a comprehensive and effective tool to ensure paprika quality and authenticity, including the detection and quantification of adulteration with commercial dyes.
Open Access
Identification of new psychoactive substances and their metabolites using non-targeted detection with high- resolution mass spectrometry through diagnosing fragment ions / neutral loss analysis
(Elsevier B.V., 2023-06-28) Matey, José Manuel; Menéndez-Quintanal, Luis Manuel; Montalvo, Gemma; García-Ruiz, Carmen; Zapata Arráez, Félix; Química Analítica; Facultad de Química
Open Access
Raman spectroscopic strategy for the discrimination of recycled polyethylene terephthalate in water bottles
(Wiley, 2022-10-03) Peñalver, Rosa; Arroyo-Manzanares, Natalia; López-García, Ignacio; Viñas, Pilar; Zapata Arráez, Félix; Química Analítica
A reliable and quick strategy for the discrimination between recycled and virgin polyethylene terephthalate water bottles was developed by applying Raman spectroscopy combined with chemometrics. Chemometric models were created by orthogonal partial least square discriminate analysis (OPLS-DA) using the Raman spectra dataset in the range of 600–1800 cm-1. The Pareto scale model allowed the classification of virgin and recycled terephthalate of polyethylene (PET) samples with a percentage of success of about 95%. In addition, PLS regression was carried out to determine the level of recycled material in the PET water bottles with a good fit (R2 = 0.8920). This analytical approach shows a quick, accurate, and robust way to detect and quantify the adulteration of plastic bottles with recycled plastic materials to avoid fraud in the recycling plastic area.
Embargo
Non-targeted detection of cathinones by high-resolution mass spectrometry based on their fragmentation pattern prediction. Application to pyrrolidine analogues in a hair case of PV8
(Elsevier B.V., 2024-12-09) Matey, José Manuel; Menéndez-Quintanal, Luis Manuel; Montalvo, Gemma; García-Ruiz, Carmen; Zapata Arráez, Félix; Química Analítica; Facultad de Química
Cathinones (i.e., beta-keto phenyl ethyl amines) are one of the most numerous and widespread categories among new psychoactive substances. A selective methodology based on diagnostic fragment criteria using high resolution mass spectrometry, is comprehensively evaluated. Based on the different fragmentation spectra that have been published in public databases such as mzCloud (www.mzcloud.org) and HighResNPS (www.highresnps.com), we have coded and evaluated the different analogues and substituents in the benzyl position (R1), in the α-alkyl chain (R3) and N-alkyl analogues (R4 and R5) for existing cathinones, especially focusing on tertiary amines containing a pyrrolidine ring. The proposed fragmentation pattern allows the prediction of the expected fragments for each type of cathinone. The detection of selective diagnostic fragments ions supports the identification among different cathinone analogues. In this work, the proposed methodology is extended from the primary data to the generation of peridate, through their conceptualization and proposed SQL searches. A real case of pyrrolidine cathinones not yet present on the illicit market or recently introduced is used as an example. Using this strategy and specific software, we were able to detect cathinones such as α-pyrrolidinoheptaphenone (PV8) in hair.
Open Access
The state of the art in post-mortem redistribution and stability of new psychoactive substances in fatal cases: a review of the literature
(MDPI, 2024-12-04) Menéndez-Quintanal, Luis Manuel; Matey, José Manuel; Fresno González, Violeta del; Bravo Serrano, Begoña; Hernández-Díaz, Francisco Javier; Montalvo, Gemma; García-Ruiz, Carmen; Zapata Arráez, Félix; Química Analítica; Facultad de Química
In post-mortem (PM) investigations, forensic toxicologists attempt to identify legal or illegal substances present before death and determine how they contributed to the cause of death. A critical challenge is ensuring that PM sample concentrations accurately reflect those at the time of death, as postmortem redistribution (PMR) can alter these levels due to anatomical and physiological changes. The PMR phenomenon is called a ‘toxicological nightmare’. PMR significantly affects post-mortem drug concentrations, particularly for lipophilic drugs and those with a high volume of distribution. The emergence of new psychoactive substances (NPSs) has led to a growing recognition of their role as a significant public health concern, frequently associated with fatalities related to polydrug use. These substances are renowned for their ability to induce intoxication at low doses, which has led to the continuous updating of toxicological and forensic methods to improve detection and adopt new analytical standards. The comprehensive detection of NPS metabolites, some of which are still undiscovered, presents an additional analytical challenge, as do their metabolic pathways. This complicates their identification in fatal cases using standard analytical methods, potentially leading to an underestimation of their actual prevalence in toxicological results. Furthermore, the interpretation of analytical results is hindered by the absence of data on PM blood levels and the specific contributions of NPS to causes of death, exacerbated by the lack of knowledge of whether the PMR phenomenon influences them. This paper presents a comprehensive review of the literature on post-mortem cases involving various NPS, categorized according to classifications by the United Nations Office on Drugs and Crime (UNODC) and the European Union Drugs Agency (EUDA). These categories include cathinones, phenylethylamines, arylalkylamines, phencyclidine-type substances, phenmetrazines, piperazines, phenidates, aminoindanes, LSD-like NPSs, tryptamines, fentanyl analogs, designer benzodiazepines, synthetic cannabinoids, and nitazenes. This review covers not only postmortem blood levels but also the stability of the substances studied, the methods of analysis, and attempts to shed some light on the PMR phenomenon. This review used various key terms, such as PMR, NPS, and the names of previously categorized substances and drug analyses across multiple peer-reviewed journals and databases, including Scopus, Google Schoolar, Springer, PubMed, and Wiley Online Library. In addition, references from retrieved articles were examined to identify additional relevant research. Interpreting post-mortem toxicological results is complex and lacks definitive guidelines, requiring a nuanced understanding of its challenges and potential pitfalls. As a result, post-mortem toxicology is often regarded as an art. The primary aim of this review is to provide forensic toxicologists with a comprehensive framework to assist in the evaluation and interpretation of NPS analysis. This guide is intended to complement the existing knowledge and practices applied in forensic laboratories within the toxicological analysis of post-mortem cases.