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Molecules (Basel, Switzerland) Dec 2023In recent years, there has been renewed interest in the maintenance of food quality and food safety on the basis of metabolomic fingerprinting using vibrational... (Review)
Review
In recent years, there has been renewed interest in the maintenance of food quality and food safety on the basis of metabolomic fingerprinting using vibrational spectroscopy combined with multivariate chemometrics. Nontargeted spectroscopy techniques such as FTIR, NIR and Raman can provide fingerprint information for metabolomic constituents in agricultural products, natural products and foods in a high-throughput, cost-effective and rapid way. In the current review, we tried to explain the capabilities of FTIR, NIR and Raman spectroscopy techniques combined with multivariate analysis for metabolic fingerprinting and profiling. Previous contributions highlighted the considerable potential of these analytical techniques for the detection and quantification of key constituents, such as aromatic amino acids, peptides, aromatic acids, carotenoids, alcohols, terpenoids and flavonoids in the food matrices. Additionally, promising results were obtained for the identification and characterization of different microorganism species such as fungus, bacterial strains and yeasts using these techniques combined with supervised and unsupervised pattern recognition techniques. In conclusion, this review summarized the cutting-edge applications of FTIR, NIR and Raman spectroscopy techniques equipped with multivariate statistics for food analysis and foodomics in the context of metabolomic fingerprinting and profiling.
Topics: Spectrum Analysis, Raman; Spectroscopy, Fourier Transform Infrared; Food Analysis; Food Quality; Food Safety
PubMed: 38067662
DOI: 10.3390/molecules28237933 -
International Journal of Molecular... Jan 2021Oral cancer is one of the most common cancers worldwide. Despite easy access to the oral cavity and significant advances in treatment, the morbidity and mortality rates... (Review)
Review
Oral cancer is one of the most common cancers worldwide. Despite easy access to the oral cavity and significant advances in treatment, the morbidity and mortality rates for oral cancer patients are still very high, mainly due to late-stage diagnosis when treatment is less successful. Oral cancer has also been found to be the most expensive cancer to treat in the United States. Early diagnosis of oral cancer can significantly improve patient survival rate and reduce medical costs. There is an urgent unmet need for an accurate and sensitive molecular-based diagnostic tool for early oral cancer detection. Fourier transform infrared spectroscopy has gained increasing attention in cancer research due to its ability to elucidate qualitative and quantitative information of biochemical content and molecular-level structural changes in complex biological systems. The diagnosis of a disease is based on biochemical changes underlying the disease pathology rather than morphological changes of the tissue. It is a versatile method that can work with tissues, cells, or body fluids. In this review article, we aim to summarize the studies of infrared spectroscopy in oral cancer research and detection. It provides early evidence to support the potential application of infrared spectroscopy as a diagnostic tool for oral potentially malignant and malignant lesions. The challenges and opportunities in clinical translation are also discussed.
Topics: Animals; Biomarkers, Tumor; Disease Susceptibility; Early Detection of Cancer; Histocytochemistry; Humans; Mouth Neoplasms; Neoplasm Grading; Neoplasm Staging; Signal Transduction; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis; Tumor Microenvironment
PubMed: 33530491
DOI: 10.3390/ijms22031206 -
Communications Biology Jan 2021The proliferation and transmission of viruses has become a threat to worldwide biosecurity, as exemplified by the current COVID-19 pandemic. Early diagnosis of viral... (Review)
Review
The proliferation and transmission of viruses has become a threat to worldwide biosecurity, as exemplified by the current COVID-19 pandemic. Early diagnosis of viral infection and disease control have always been critical. Virus detection can be achieved based on various plasmonic phenomena, including propagating surface plasmon resonance (SPR), localized SPR, surface-enhanced Raman scattering, surface-enhanced fluorescence and surface-enhanced infrared absorption spectroscopy. The present review covers all available information on plasmonic-based virus detection, and collected data on these sensors based on several parameters. These data will assist the audience in advancing research and development of a new generation of versatile virus biosensors.
Topics: COVID-19; Humans; Nanostructures; Pandemics; SARS-CoV-2; Spectrometry, Fluorescence; Spectrophotometry, Infrared; Spectrum Analysis, Raman; Surface Plasmon Resonance
PubMed: 33452375
DOI: 10.1038/s42003-020-01615-8 -
Future Microbiology Mar 2020Rapid identification of bacteria would facilitate timely initiation of therapy and improve cost-effectiveness of treatment. Traditional methods (culture, PCR) require...
Rapid identification of bacteria would facilitate timely initiation of therapy and improve cost-effectiveness of treatment. Traditional methods (culture, PCR) require reagents, consumables and hours to days to complete the identification. In this study, we examined whether differential mobility spectrometry could classify most common bacterial species, genera and between Gram status within minutes. Cultured bacterial sample gaseous headspaces were measured with differential mobility spectrometry and data analyzed using k-nearest-neighbor and leave-one-out cross-validation. Differential mobility spectrometry achieved a correct classification rate 70.7% for all bacterial species. For bacterial genera, the rate was 77.6% and between Gram status, 89.1%. Largest difficulties arose in distinguishing bacteria of the same genus. Future improvement of the sensor characteristics may improve the classification accuracy.
Topics: Bacteria; Bacterial Infections; Bacterial Typing Techniques; Humans; Spectrum Analysis
PubMed: 32271111
DOI: 10.2217/fmb-2019-0192 -
Molecules (Basel, Switzerland) Nov 2020Stem cell technology has attracted considerable attention over recent decades due to its enormous potential in regenerative medicine and disease therapeutics. Studying... (Review)
Review
Stem cell technology has attracted considerable attention over recent decades due to its enormous potential in regenerative medicine and disease therapeutics. Studying the underlying mechanisms of stem cell differentiation and tissue generation is critical, and robust methodologies and different technologies are required. Towards establishing improved understanding and optimised triggering and control of differentiation processes, analytical techniques such as flow cytometry, immunohistochemistry, reverse transcription polymerase chain reaction, RNA in situ hybridisation analysis, and fluorescence-activated cell sorting have contributed much. However, progress in the field remains limited because such techniques provide only limited information, as they are only able to address specific, selected aspects of the process, and/or cannot visualise the process at the subcellular level. Additionally, many current analytical techniques involve the disruption of the investigation process (tissue sectioning, immunostaining) and cannot monitor the cellular differentiation process in situ, in real-time. Vibrational spectroscopy, as a label-free, non-invasive and non-destructive analytical technique, appears to be a promising candidate to potentially overcome many of these limitations as it can provide detailed biochemical fingerprint information for analysis of cells, tissues, and body fluids. The technique has been widely used in disease diagnosis and increasingly in stem cell technology. In this work, the efforts regarding the use of vibrational spectroscopy to identify mechanisms of stem cell differentiation at a single cell and tissue level are summarised. Both infrared absorption and Raman spectroscopic investigations are explored, and the relative merits, and future perspectives of the techniques are discussed.
Topics: Animals; Biomarkers; Cell Differentiation; Cell Tracking; Humans; Immunohistochemistry; In Vitro Techniques; Machine Learning; Nanotechnology; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis; Spectrum Analysis, Raman; Stem Cells
PubMed: 33256146
DOI: 10.3390/molecules25235554 -
Langmuir : the ACS Journal of Surfaces... Jan 2023Metalloproteins play important roles in a wide range of biological processes. Elucidating the mechanisms via which metalloproteins fold and constitute their metal... (Review)
Review
Metalloproteins play important roles in a wide range of biological processes. Elucidating the mechanisms via which metalloproteins fold and constitute their metal centers is critical to the understanding of the functions and dynamics of metalloproteins. Owing to its superior force and length resolution, single-molecule force spectroscopy (SMFS) has evolved into a powerful tool to probe the unfolding and folding mechanisms of metalloproteins at the single level by forcing metalloproteins to unfold and then refold along a reaction coordinate defined by the applied stretching force. The folding of metalloproteins is complex and involves two interwound processes, the folding of the polypeptide chain and the constitution of the metal center. Experimental studies of the folding of metalloproteins are challenging. SMFS studies have allowed researchers to directly probe the folding and unfolding of metalloproteins at the single-molecule level and the effect of metal centers on the folding-unfolding energy landscape of metalloproteins. New mechanistic insights on the folding and unfolding of some metalloproteins have been obtained, demonstrating the power and unique advantages that SMFS techniques may offer. In this Perspective, using calcium-binding proteins and small iron-sulfur proteins as examples, I provide a concise overview of the information and insights that SMFS studies have provided to understand the folding and unfolding of metalloproteins. I also discuss the opportunities and challenges that are present in this fast-progressing area of research.
Topics: Metalloproteins; Protein Folding; Microscopy, Atomic Force; Peptides; Metals; Spectrum Analysis
PubMed: 36647634
DOI: 10.1021/acs.langmuir.2c03332 -
Journal of Chromatography. A Apr 2021Mass spectrometry is now in widespread use for the detection of the analytes separated by chromatography. Electron ionization is the most frequently used method in mass... (Review)
Review
Mass spectrometry is now in widespread use for the detection of the analytes separated by chromatography. Electron ionization is the most frequently used method in mass spectrometry. However, this ionization technique sometimes suffers from extensive fragmentation of analytes, which makes identification difficult. A photoionization technique has been developed for suppressing this fragmentation and for subsequently observing a molecular ion. A variety of lasers have been employed for the sensitive and selective ionization of organic compounds. A femtosecond laser has a high peak power and is preferential for efficient ionization as well as for suppressing fragmentation, providing valuable information concerning molecular weight and chemical structure as well. In this review, we report on applications of femtosecond ionization mass spectrometry combined with gas chromatography.
Topics: Chromatography; Gas Chromatography-Mass Spectrometry; Mass Spectrometry; Polycyclic Aromatic Hydrocarbons; Spectrum Analysis, Raman; Thermodynamics
PubMed: 33714081
DOI: 10.1016/j.chroma.2021.462023 -
International Journal of Molecular... Dec 2022The paper compares the experimental FT-IR, UV-vis, and H NMR spectra of isoconazole and bifonazole with the density functional theory (DFT) calculations using different...
The paper compares the experimental FT-IR, UV-vis, and H NMR spectra of isoconazole and bifonazole with the density functional theory (DFT) calculations using different functionals. The results were compared with previously reported data related to their analogue, posaconazole. The analysis of calculated IR spectra with use of CAM-B3LYP (isoconazole) or B3LYP (bifonazole) functionals shows good accordance with the experimental IR spectrum. The best compatibility between the experimental and theoretical UV spectra was observed with the use of B3LYP or wB97XD functionals for isoconazole or bifonazole, respectively. The reason for the difference in the UV-vis spectra of isoconazole and bifonazole was discussed based on linear response time-dependent DFT and natural bond orbital methods. The calculated H NMR spectrum shows that the DFT formalism, particularly the B3LYP functional, give an accurate description of the isoconazole and bifonazole chemical shifts.
Topics: Models, Molecular; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Spectrophotometry, Ultraviolet; Quantum Theory; Thermodynamics; Vibration
PubMed: 36613962
DOI: 10.3390/ijms24010520 -
Journal of the American Society For... Dec 2020Imaging mass spectrometry has become a mature molecular mapping technology that is used for molecular discovery in many medical and biological systems. While powerful by... (Review)
Review
Imaging mass spectrometry has become a mature molecular mapping technology that is used for molecular discovery in many medical and biological systems. While powerful by itself, imaging mass spectrometry can be complemented by the addition of other orthogonal, chemically informative imaging technologies to maximize the information gained from a single experiment and enable deeper understanding of biological processes. Within this review, we describe MALDI, SIMS, and DESI imaging mass spectrometric technologies and how these have been integrated with other analytical modalities such as microscopy, transcriptomics, spectroscopy, and electrochemistry in a field termed multimodal imaging. We explore the future of this field and discuss forthcoming developments that will bring new insights to help unravel the molecular complexities of biological systems, from single cells to functional tissue structures and organs.
Topics: Animals; Electrochemical Techniques; Gene Expression Profiling; Humans; Mass Spectrometry; Microscopy; Multimodal Imaging; Spectrophotometry, Infrared; Spectrum Analysis, Raman; Transcriptome
PubMed: 32886506
DOI: 10.1021/jasms.0c00232 -
Chemistry (Weinheim An Der Bergstrasse,... Oct 2022Electrochemical interfaces are key structures in energy storage and catalysis. Hence, a molecular understanding of the active sites at these interfaces, their solvation,... (Review)
Review
Electrochemical interfaces are key structures in energy storage and catalysis. Hence, a molecular understanding of the active sites at these interfaces, their solvation, the structure of adsorbates, and the formation of solid-electrolyte interfaces are crucial for an in-depth mechanistic understanding of their function. Vibrational sum-frequency generation (VSFG) spectroscopy has emerged as an operando spectroscopic technique to monitor complex electrochemical interfaces due to its intrinsic interface sensitivity and chemical specificity. Thus, this review discusses the happy get-together between VSFG spectroscopy and electrochemical interfaces. Methodological approaches for answering core issues associated with the behavior of adsorbates on electrodes, the structure of solvent adlayers, the transient formation of reaction intermediates, and the emergence of solid electrolyte interphase in battery research are assessed to provide a critical inventory of highly promising avenues to bring optical spectroscopy to use in modern material research in energy conversion and storage.
Topics: Electric Power Supplies; Solvents; Spectrum Analysis; Vibration
PubMed: 35730530
DOI: 10.1002/chem.202200407