Physical Sciences and Mathematics Commons^™

Raman Spectroscopic Analysis Of Human Serum Samples Of Convalescing Covid-19 Positive Patients, Hugh Byrne, Naomi Jackson, Jaythoon Hassan

Articles

Rapid screening, detection and monitoring of viral infection is of critical importance, as exemplified by the rapid spread of SARS-CoV-2, leading to the worldwide pandemic of COVID-19. This is equally the case for the stages of patient convalescence as for the initial stages of infection, to understand the medium and long terms effects, as well as the efficacy of therapeutic interventions. Optical spectroscopic techniques potentially offer an alternative to currently employed techniques of screening for the presence, or the response to infection. In this study, the ability of Raman spectroscopy to distinguish between samples of the serum of convalescent COVID-19 …

Label-Free Quantification Of Nanoencapsulated Piperonyl Esters In Cosmetic Hydrogels Using Raman Spectroscopy, Suha Elderderi, Franck Bonnier, Xavier Perse, Hugh Byrne, Florent Yvergnaux, Igor Chourpa, Abdalla A. Elbashir, Emilie Munnier

Articles

Raman spectroscopy is a well-established technique for the molecular characterisation of samples and does not require extensive pre-analytical processing for complex cosmetic products. As an illustration of its potential, this study investigates the quantitative performance of Raman spectroscopy coupled with partial least squares regression (PLSR) for the analysis of Alginate nanoencapsulated Piperonyl Esters (ANC-PE) incorporated into a hydrogel. A total of 96 ANC-PE samples covering a 0.4% w/w–8.3% w/w PE concentration range have been prepared and analysed. Despite the complex formulation of the sample, the spectral features of the PE can be detected and used to quantify the concentrations. Using …

Contributions Of Vibrational Spectroscopy To Virology: A Review, Iqra Chaudhary, Naomi Jackson, Denise Denning, Luke O'Neill, Hugh Byrne

Articles

Vibrational spectroscopic techniques, both infrared absorption and Raman scattering, are high precision, label free analytical techniques which have found applications in fields as diverse as analytical chemistry, pharmacology, forensics and archeometrics and, in recent times, have attracted increasing attention for biomedical applications. As analytical techniques, they have been applied to the characterisation of viruses as early as the 1970s, and, in the context of the coronavirus disease 2019 (COVID-19) pandemic, have been explored in response to the World Health Organisation as novel methodologies to aid in the global efforts to implement and improve rapid screening of viral infection. This review …

Development And Validation Of A Raman Spectroscopic Classification Model For Cervical Intraepithelial Neoplasia (Cin), Damien Traynor, Shiyamala Duraipandian, Ramya Bhatia, Kate Cuschieri, Prerna Tewari, Padraig Kearney, Tom D'Arcy, John J. O'Leary, Cara M. Martin, Fiona Lyng

Articles

The mortality associated with cervical cancer can be reduced if detected at the precancer stage, but current methods are limited in terms of subjectivity, cost and time. Optical spectroscopic methods such as Raman spectroscopy can provide a rapid, label-free and nondestructive measurement of the biochemical fingerprint of a cell, tissue or biofluid. Previous studies have shown the potential of Raman spectroscopy for cervical cancer diagnosis, but most were pilot studies with small sample sizes. The aim of this study is to show the clinical utility of Raman spectroscopy for identifying cervical precancer in a large sample set with validation in …

Trends In Biomedical Analysis Of Red Blood Cells – Raman Spectroscopy Against Other Spectroscopic, Microscopic And Classical Techniques, Jakub Dybas, Fatih Celal Alcicek, Aleksandra Wajda, Magdalena Kaczmarska, Anna Zimna, Katarzyna Bulat, Aneta Blat, Tetiana Stepanenko, Tasnim Mohaissen, Ewa Szczesny-Malysiak, David Perez-Guaita, Bayden R. Wood, Katarzyna Maria Marzec

Articles

Application of modern and innovative spectroscopic and microscopic approaches to biomedical analysis opens new horizons and sheds new light on many unexplored scientific territories. In this review, we critically summarize up-to-date Raman-based methodologies for red blood cells (RBCs) analysis used in biology and medicine, and compare them with both classical, as well as other spectroscopic and microscopic approaches. The main emphasis is placed on the advantages, disadvantages and capabilities of each technique for detection of RBC deteriorations and RBC-related diseases. Although currently used classical techniques of medical analysts serve as a gold standard for clinicians in diagnosis of erythropathies, they …

Biochemical Impact Of Solar Radiation Exposure On Human Keratinocytes Monitored By Raman Spectroscopy; Effects Of Cell Culture Environment, Ulises Lopez Gonzalez, Alan Casey, Hugh Byrne

Articles

Understanding and amelioration of the effects of solar radiation exposure are critical in preventing the occurrence of skin cancer. Towards this end, many studies have been conducted in 2D cell culture models under simplified and unrealistic conditions. 3D culture models better capture the complexity of in vivo physiology, although the effects of the 3D extracellular matrix have not been well studied. Monitoring the instantaneous and resultant cellular responses to exposure, and the influence of the 3D environment, could provide an enhanced understanding of the fundamental processes of photocarcinogenesis. This work presents an analysis of the biochemical impacts of simulated solar …

Raman Spectroscopic Characterisation Of Non Stimulated And Stimulated Human Whole Saliva, Genecy Calado, Isha Behl, Hugh Byrne, Fiona Lyng

Articles

Human saliva is a unique biofluid which can reflect the physiopathological state of an individual. The wide spectrum of molecules present in saliva, compounded by the close association of salivary composition to serum metabolites, can provide valuable information for clinical diagnostic applications through highly sensitive vibrational spectroscopic techniques such as Raman spectroscopy. However, the nature of saliva, in terms of collection and patient-related characteristics, can be considered factors which may strongly affect the Raman spectral profile of salivary samples and disrupt the search for specific salivary biomarkers in the detection of diseases. The main objective of this study was to …

Development Of 3d In Vitro Tissue Models For The Analysis Of Solar Radiation Damage Of Skin, Ulises Lopez Gonzalez

Doctoral

The aim of this work was to investigate changes to the molecular composition and conformation of HaCaT cells as a result of simulated solar radiation in a 3D in vitro skin model by Raman spectroscopy. The process to achieve this goal was performed in three main stages: (1) optimisation of the working concentration and volume of two 3D membranes, used as a structural support in the skin model; (2) the construction of the 3D in vitro skin model and; (3) the investigation of the dose-dependent effects of solar radiation on HaCaT cells in the skin model in comparison with the …

Biomedical Applications Of Vibrational Spectroscopy: Oral Cancer Diagnostics, Hugh Byrne, Isha Behl, Genecy Calado, Ola Ibrahim, M. Toner, Sheila Galvin, Claire M. Healy, Steven Flint, Fiona Lyng

Articles

Vibrational spectroscopy, based on either infrared absorption or Raman scattering, has attracted increasing attention for biomedical applications. Proof of concept explorations for diagnosis of oral potentially malignant disorders and cancer are reviewed, and recent advances critically appraised. Specific examples of applications of Raman microspectroscopy for analysis of histological, cytological and saliva samples are presented for illustrative purposes, and the future prospects, ultimately for routine, chairside in vivo screening are discussed.

Can Ethanol Affect The Cell Structure - A Dynamic Molecular And Raman Spectroscopy Study, Luis Felipe Carvalho, Laurita Dos Santos, Kate O'Callaghan, Franck Bonnier, Steven Flint, Fiona Lyng, Hugh Byrne

Articles

The role that tobacco consumption plays in the etiology of oral cancer carcinogenesis, and of alcohol consumption acting as a co-factor, have been well established. However, in recent years, the contribution of alcohol consumption alone to oral cancer has been proposed. In fact, a high percentage of patients who develop oral cancer have both habits (tobacco and alcohol consumption), and other small patient groups only consume alcohol or do not have any other identifiable bad habits. In the present study, we demonstrate for the first time, using a combination of dynamic molecular modelling and Raman spectroscopy, that ethanol has a …

Quantitative Analysis Of Human Blood Serum Using Vibrational Spectroscopy., Hugh Byrne, Franck Bonnier, Jennifer Mcintyre, Drishya Rajan Parachalil

Articles

Analysis of bodily fluids using vibrational spectroscopy has attracted increasing attention in recent years. In particular, infrared spectroscopic screening of blood products, particularly blood serum, for disease diagnostics has been advanced considerably, attracting commercial interests. However, analyses requiring quantification of endogenous constituents or exogenous agents in blood are less well advanced. Recent advances towards this end are reviewed, focussing on infrared and Raman spectroscopic analyses of human blood serum. The importance of spectroscopic analysis in the native aqueous environment is highlighted, and the relative merits of infrared absorption versus Raman spectroscopy are considered, in this context. It is argued that …

Raman Spectroscopy As A Potential Tool For Label Free Therapeutic Drug Monitoring In Human Serum: The Case Of Busulfan And Methotrexate, Drishya Parachalil, Franck Bonnier, Deirdre Commerford, Igor Chourpa, Jennifer Mcintyre, Hugh Byrne

Articles

A methodology is proposed, based on Raman spectroscopy coupled with multivariate analysis, to determine the Limit of Detection (LOD) and Limit of Quantification (LOQ) for therapeutic drug monitoring in human serum, using the examples of Busulfan, a cell cycle non-specific alkylating antineoplastic agent, and, Methotrexate, a chemotherapeutic agent and immune system suppressant. In this study, ultrafiltration is employed to fractionate spiked human pooled serum to efficiently recover the drug in the filtrate prior to performing Raman analysis. The drug concentration ranges were chosen to encompass the recommended therapeutic ranges and toxic levels in patients. Raman spectra were collected from the …

Multivariate Statistical Methodologies Used In In-Vitro Raman Spectroscopy: Simulations And Applications For Drug And Nanoparticle Interactions, Mark Edward Keating

Doctoral

Raman spectroscopy is a growing technology in the fields of in-vitro drug and nanoparticle screening. The label free capability provided by vibrational spectroscopy, as well as the ability of the technique to probe the chemical nature of samples, makes it a good candidate for use in these fields. Crucial to the progress of these methods is the development and validation of robust and accurate multivariate statistical analysis protocols. In this thesis, both established and novel methods are examined using both real and simulated datasets. In particular, simulated datasets are used to validate and assess the accuracy of these methods in …

Raman Spectroscopy Detects Biochemical Changes Due To Different Cell Culture Environments In Live Cells In Vitro, Mahmoud Gargotti, Esen Efeoglu, Hugh Byrne, Alan Casey

Articles

The in vitro cell culture environment can impact on cell biochemistry and cell cycle. The manifestation of such substrate-induced changes in cell cycle in the Raman microspectroscopic profiles of cell cultures is investigated at the level of nucleolus, nucleus and cytoplasm. HeLa immortalised human cervical cells and HaCaT dermal cells were cultured on three different substrates, conventional polystyrene cell culture dishes, CaF2 slides as a commonly used Raman substrate, and glass slides coated with Collagen Rat Tail, as a mimic of the extra cellular matrix (ECM) environment. A cell cycle study, based on percentage DNA content, as determined using Propidium …

Structure-Property Relationships For A Series Of Ruthenium(Ii) Polypyridyl Complexes Elucidated Through Raman Spectroscopy, Luke O'Neill, Laura Perdisatt, Christine O'Connor

Articles

A series of ruthenium polypyridyl complexes were studied using Raman spectroscopy supported by UV/Vis absorption, luminescence spectroscopy, and luminescence lifetime determination by time-correlated single photon counting (TCSPC). -e complexes were characterised to determine the influence of the variation of the conjugation across the main polypyridyl ligand. -e systematic and sequential variation of the main polypyridyl ligand, 2-(4-formylphenyl)imidazo[4,5-f][1,10]phenanthroline (FPIP), 2-(4-cyanophenyl)imidazo[4,5-f][1,10]phenanthroline (CPIP), 2-(4-bromophenyl)imidazo[4,5-f][1,10]phenanthroline (BPIP), and 2-(4-nitrophenyl)imidazo[4,5-f][1,10]phenanthroline (NPIP) ligands, allowed the monitoring of very small changes in the ligands electronic nature. Complexes containing a systematic variation of the position (para, meta, and ortho) of the nitrile terminal group on the ligand (the para …

Investigation Of Wavenumber Calibration For Raman Spectroscopy Using A Polymer Reference, Dongyue Liu, Hugh Byrne, Luke O'Neill, Bryan M. Hennelly

Conference papers

Raman spectroscopy is an optical technique that can be used to evaluate the biomolecular composition of tissue and cell samples in a real-time and non-invasive manner. Subtle differences between datasets of spectra obtained from related cell groups can be identified using multivariate statistical algorithms. Such techniques are highly sensitive to small errors, however, and, therefore, the classification sensitivity of Raman spectroscopy can be significantly impacted by miscalibration of the optical system due to small misalignments of the optical elements and/or variation in ambient temperature. Wavenumber calibration is often achieved by recording the spectrum from a wavenumber reference standard, such as …

Study Of Phenolic Extractability In Grape Seeds By Means Of Atr-Ftir And Raman Spectroscopy, Julio Nogales-Bueno, Berta Baca-Bocanegra, Abigail Rooney, José Miguel Hernández-Hierro, Hugh Byrne, Francisco José Heredia

Articles

Near infrared hyperspectral imaging has been applied to grape seeds in order to select a representative subset of samples according to their spectral features in the 900-1700nm range. Afterwards, selected grape seeds have been classified according to their total phenol and flavanol extractabilities. In this way, samples were sorted in three different groups identified as low, medium and high extractability levels. In order to establish the chemical structures which can be responsible for the different extractabilities, vibrational spectroscopy has been applied to the non-extracted material after seed extractions. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) and Raman spectra of non-extracted …

Linking Atr-Ftir And Raman Features To Phenolic Extractability And Other Attributes In Grape Skin, Hugh Byrne, Abigain Rooney, Julio Nogales-Bueno, Jose Miguel Hernandez-Hierro, Francisco Jose Heredia

Articles

The importance of wine phenolics on the sensory characteristic of red wines is well-known. Therefore, it is necessary to control the extractability of phenolic compounds from grape skins, which depends significantly on grape ripeness and hence, on cell wall degradation.

In the present study, attenuated total reflectance Fourier transform infrared (ATR-FTIR) and Raman spectra of grape skin have been recorded. Then, these spectral matrices have been studied and the main spectral features have been linked to extractabilities of phenolic compounds (anthocyanins, flavanols and total phenols). Moreover, spectral differences between external and internal grape skin surfaces also have been studied.

It …

In Vitro Monitoring Of Time And Dose Dependent Cytotoxicity Of Aminated Nanoparticles Using Raman Spectroscopy, Esen Efeoglu, Alan Casey, Hugh Byrne

Articles

No abstract provided.

Spectroscopic Studies Of Anthracyclines: Structural Characterization And In Vitro Tracking, Zeineb Farhane, Hugh Byrne, Malgorzata Baranska

Articles

A broad spectroscopic characterization, using ultraviolet-visible (UV-vis) and Fourier transform infrared absorption as well as Raman scattering, of two commonly used anthracyclines antibiotics (DOX) daunorubicin (DNR), their epimers (EDOX, EDNR) and ten selected analogs is presented. The paper serves as a comprehensive spectral library of UV-vis, IR and Raman spectra of anthracyclines in the solid state and in solution. The particular advantage of Raman spectroscopy for the measurement and analysis of individual antibiotics is demonstrated. Raman spectroscopy can be used to monitor the in vitro uptake and distribution of the drug in cells, using both 488 nm and 785 nm …

Recent Advances In Optical Diagnosis Of Oral Cancers: Review And Future Perspectives, Ola Ibrahim, Hugh Byrne, Fiona Lyng, Surya Singh, Jopi Mikkonen, Arto Koistinen, Arja Kullaa

Articles

Optical diagnosis techniques offer several advantages over traditional approaches, including objectivity, speed and cost, and these label-free, non-invasive methods have the potential to change the future work-flow of cancer management. The oral cavity is particularly accessible and thus such methods may serve as alternate/adjunct tools to traditional methods. Recently, in vivo human clinical studies have been initiated with a view to clinical translation of such technologies. A comprehensive review of optical methods in oral cancer diagnosis is presented. Following an introduction to the epidemiology and aetiological factors associated with oral cancers currently employed diagnostic methods and their limitations are presented. …

New Approach Of Modifying The Anatase To Rutile Transition Temperature In Tio2 Photocatalysts, Ciara Byrne, Rachel Fagan, Steven Hinder, Declan Mccormack, Suresh Pillai

Articles

In pure synthetic titanium dioxide, the anatase to rutile phase transition usually occurs between the temperatures of 600 °C and 700 °C. The phase transition temperature can be altered by various methods, including modifying the precursor or by adding dopant or modifier to the TiO2 sample. In an attempt to investigate the phase transition using aromatic carboxylic acids, the current study examines the impact of increasing concentrations of benzoic acid (1 : 0, 1 : 1, 1 : 4 and 1 : 8 molar ratio TiO2 : benzoic acid) on anatase to rutile transition. The samples were characterised using Raman …

Raman Spectroscopic Analysis Of Oral Squamous Cell Carcinoma And Oral Dysplasia In The High-Wavenumber Region, Hugh Byrne, Luis Felipe Carvalho, Fiona Lyng, Franck Bonnier

Articles

Raman spectroscopy can provide a molecular-level signature of the biochemical composition and structure of cells with excellent spatial resolution and could be useful to monitor changes in composition for early stage and non-invasive cancer diagnosis, both ex-vivo and in vivo. In particular, the fingerprint spectral region (400–1,800 cm^-1) has been shown to be very promising for optical biopsy purposes. However, limitations to discrimination of dysplastic and inflammatory processes based on the fingerprint region still persist. In addition, the Raman spectral signal of dysplastic cells is one important source of misdiagnosis of normal versus pathological tissues. The high wavenumber …

Raman Spectroscopy For Screening And Diagnosis Of Cervical Cancer, Fiona Lyng, Damien Traynor, Ines Rm Ramos, Franck Bonnier, Hugh Byrne

Articles

Cervical cancer is the fourth most common cancer in women worldwide and mainly affects younger women. The mortality associated with cervical cancer can be reduced if this disease is detected at the pre-cancer stage. Current gold standard methods include cytopathology, HPV testing and histopathology but these methods are limited in terms of subjectivity, cost and time. There is an unmet clinical need for new methods to aid clinicians in the early detection of cervical pre-cancer. These methods should be objective, rapid and require minimal sample preparation. Raman spectroscopy is a vibrational spectroscopic technique by which incident radiation is used to …

Determination Of Nanoparticle Localisation Within Subcellular Organelles In Vitro Using Raman Spectroscopy, Esen Efeoglu, Mark Keating, Jennifer Mcintyre, Alan Casey, Hugh Byrne

Articles

Ease of sample preparation, narrow spectral bandwidth and minimal influence from water are features of Raman spectroscopy which make it a powerful, label-free way to study a wide range of biological structures and phenomena. In this context, given the concerns over their toxicology arising from their increased production and use, evaluation of nanoparticle uptake and localisation in biological systems and determination of the mechanisms of subcellular interaction and trafficking can provide long-term solutions for nanotoxicology, and potential strategies for nanomedicine. In this study, Raman spectroscopy is explored to monitor the sequential trafficking of nanoparticles through subcellular organelles in-vitro and to …

Vibrational Spectroscopic Studies To Elucidate The Structure Of Water At Biological Interfaces, Bahar Bahrani, Luke O'Neill, Hugh Byrne

Articles

In biological systems, water takes up to 80% of the volume inside a cell. This water solubilizes the biological macromolecules such as the DNA, proteins and lipids. Recent advancements have shown that the water at the interface of a lipid membrane is structured, as five layers of structured water have been found at this solvent cage. Steady state Raman spectroscopy of water in lipids was performed in an attempt to elucidate the structure of water at the biological interface. Deuterium oxide (heavy water) was employed to hydrate lipid biomolecules. The heavier deuterium atom shifts the molecular vibrations and renders them …

Raman Micro Spectroscopy For In Vitro Drug Screening: Subcellular Localisation And Interactions Of Doxorubicin, Zeineb Farhane, Franck Bonnier, Alan Casey, Hugh Byrne

Articles

Vibrational spectroscopy, including Raman spectroscopy, has been widely used over the last few years to explore potential biomedical applications. Indeed, Raman spectroscopy has been demonstrated to be a powerful non-invasive tool in cancer diagnosis and monitoring. In confocal microscopic mode, the technique is also a molecularly specific analytical tool with optical resolution which has potential applications in subcellular analysis of biochemical processes, and therefore as an in vitro screening tool of the efficacy and mode of action of, for example, chemotherapeutic agents.

In order to demonstrate and explore the potential in this field, established, model chemotherapeutic agents can be valuable. …

Improved Protocols For Vibrational Spectroscopic Analysis Of Body Fluids, Franck Bonnier, François Petitjean, Matthew Baker, Hugh Byrne

Articles

The applications of vibrational spectroscopy to the examination of human blood serum are explored. Although FTIR spectra can be recorded in aqueous solutions at (gelatin) concentrations as low as 100mg/L, the high-wavenumber region remains obscured by water absorption. Using Raman spectroscopy, high quality spectra of gelatine solutions as low as 10mg/L can be achieved, also covering the high-wavenumber regions. In human serum, spectral profiles are weak and partially obscured by water features. Dried deposits are shown to be physically and chemically inhomogeneous resulting in reduced measurement reproducibility. Concentration of the serum using commercially available centrifugal filter devices results in an …

Spectral Cross Correlation As A Supervised Approach For The Analysis Of Complex Raman Datasets: The Case Of Nanoparticles In Biological Cells, Mark Keating, Franck Bonnier, Hugh Byrne

Articles

Spectral Cross-correlation is introduced as a methodology to identify the presence and subcellular distribution of nanoparticles in cells. Raman microscopy is employed to spectroscopically image biological cells previously exposed to polystyrene nanoparticles, as a model for the study of nano-bio interactions. The limitations of previously deployed strategies of K-means clustering analysis and principal component analysis are discussed and a novel methodology of Spectral Cross Correlation Analysis is introduced and compared with the performance of Classical Least Squares Analysis, in both unsupervised and supervised modes. The previous study demonstrated the feasibility of using Raman spectroscopy to map cells and identify polystyrene …

In Vitro Analysis Of Immersed Human Tissues By Raman Microspectroscopy, Franck Bonnier, A. Mehmood, Peter Knief, Aidan Meade, Helen Lambkin, Kathleen Flynn, V. Mcdonagh, C. Healy, T. C. Lee, Fiona Lyng, Hugh Byrne

Articles

Raman microspectroscopy is a powerful tool for the analysis of tissue sections, providing a molecular map of the investigated samples. Nevertheless, data pre-processing and, particularly, the removal of the broad background to the spectra remain problematic. Indeed, the physical origin of the background has not been satisfactorily determined. Using 785 nm as source in a confocal geometry, it is demonstrated for the example of the protein kappa-elastin that the background and resulting quality of the recorded spectrum are dependent on the morphology of the sample. Whereas a fine powder yields a dominant broad background, compressed pellets and solution-cast thin films …