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Annual Review of Analytical Chemistry... Jun 2023Infrared (IR) spectroscopic imaging records spatially resolved molecular vibrational spectra, enabling a comprehensive measurement of the chemical makeup and... (Review)
Review
Infrared (IR) spectroscopic imaging records spatially resolved molecular vibrational spectra, enabling a comprehensive measurement of the chemical makeup and heterogeneity of biological tissues. Combining this novel contrast mechanism in microscopy with the use of artificial intelligence can transform the practice of histopathology, which currently relies largely on human examination of morphologic patterns within stained tissue. First, this review summarizes IR imaging instrumentation especially suited to histopathology, analyses of its performance, and major trends. Second, an overview of data processing methods and application of machine learning is given, with an emphasis on the emerging use of deep learning. Third, a discussion on workflows in pathology is provided, with four categories proposed based on the complexity of methods and the analytical performance needed. Last, a set of guidelines, termed experimental and analytical specifications for spectroscopic imaging in histopathology, are proposed to help standardize the diversity of approaches in this emerging area.
Topics: Humans; Artificial Intelligence; Spectrophotometry, Infrared; Microscopy; Coloring Agents; Machine Learning
PubMed: 37068745
DOI: 10.1146/annurev-anchem-101422-090956 -
Molecules (Basel, Switzerland) Jul 2023Natural polysaccharides are macromolecular substances with a wide range of biological activities. The structural modification of polysaccharides by chemical means can... (Review)
Review
Natural polysaccharides are macromolecular substances with a wide range of biological activities. The structural modification of polysaccharides by chemical means can enhance their biological activity. This paper reviews the latest research reports on the chemical modification of natural polysaccharides. At present, the modification methods of polysaccharides mainly include sulfation, phosphorylation, carboxymethylation, socialization, methylation and acetylation. The chemical and physical structures of the modified polysaccharides were detected via ultraviolet spectroscopy, FT-IR, high-performance liquid chromatography, ultraviolet spectroscopy, gas chromatography-mass spectrometry, nuclear magnetic resonance and scanning electron microscopy. Modern pharmacological studies have shown that the modified polysaccharide has various biological activities, such as antioxidant, antitumor, immune regulation, antiviral, antibacterial and anticoagulant functions in vitro. This review provides fresh ideas for the research and application of polysaccharide structure modification.
Topics: Spectroscopy, Fourier Transform Infrared; Polysaccharides; Antioxidants; Magnetic Resonance Spectroscopy; Phosphorylation
PubMed: 37513287
DOI: 10.3390/molecules28145416 -
Scientific Reports Nov 2023The need for bioactive and non-toxic biomaterials is on a high demand in tissue engineering applications nowadays. Hydroxyapatite (HAp) is the chief constituent of teeth...
The need for bioactive and non-toxic biomaterials is on a high demand in tissue engineering applications nowadays. Hydroxyapatite (HAp) is the chief constituent of teeth and bones in mammas. One of the major challenges with the use of HAp in engineering application is its brittleness and to overcome this, it's important to react it with a material that can enhanced it's fragility. To this end, HAp and HAp/clay nanocomposites were developed via wet chemical process to mimic natural HAp and to equally confer special properties such as mechanical properties, high surface area, crystallinity, high porosity, and biocompatibility on the biomaterial. The functional groups properties of the as-prepared nanocomposites analyzed by FT-IR showed that the HAp and clay posed reactive centers such as Al-Al-OH, Si-Si-OH, Si-O, PO, -OH, and Si-O-Al. The XRD results confirmed the formation of HAp/clay nanocomposite, while SEM and TEM images showed the morphologies of the prepared nanocomposites to be round shape particles. Besides, EDX result revealed the Ca/P ratio of HAp and HAp-C to be lower than that of stoichiometric ratio (1.67) which implies the presence of K, Na, Ca, Mg, Si and Al in the HAp/clay nanocomposite. The mechanical properties of the apatite were greatly enhanced by the addition of clay. The physiological behaviour of the fabricated apatite composites in saline solution showed steady increase in the values of the saline pH of the various biomolecules until day 5 and became fairly constant at day 7 with pH range of 7.30-7.38. Though the saline solution was acidic at the beginning due to dissolved carbon dioxide, the pH of the saline solution containing the nanocomposites gradually became neutral and fairly alkaline over time as a result of the presence of Lewis basis structures in the composites which helps in neutralizing the acidic solution. Furthermore, proliferation of apatites particles onto the surface of the nanocomposites was observed after treatment with simulated body fluids (SBF) media for 7 days. Thus, HAp/clay nanocomposites can be useful biomaterials in bone tissue engineering.
Topics: Durapatite; Clay; Spectroscopy, Fourier Transform Infrared; Saline Solution; Biocompatible Materials; Nanocomposites; Apatites
PubMed: 37963905
DOI: 10.1038/s41598-023-45646-7 -
International Journal of Molecular... Nov 2023Hematological diseases, due to their complex nature and diverse manifestations, pose significant diagnostic challenges in healthcare. The pressing need for early and... (Review)
Review
Hematological diseases, due to their complex nature and diverse manifestations, pose significant diagnostic challenges in healthcare. The pressing need for early and accurate diagnosis has driven the exploration of novel diagnostic techniques. Infrared (IR) spectroscopy, renowned for its noninvasive, rapid, and cost-effective characteristics, has emerged as a promising adjunct in hematological diagnostics. This review delves into the transformative role of IR spectroscopy and highlights its applications in detecting and diagnosing various blood-related ailments. We discuss groundbreaking research findings and real-world applications while providing a balanced view of the potential and limitations of the technique. By integrating advanced technology with clinical needs, we offer insights into how IR spectroscopy may herald a new era of hematological disease diagnosis.
Topics: Humans; Spectroscopy, Fourier Transform Infrared; Spectrophotometry, Infrared; Hematology; Hematologic Diseases
PubMed: 38069330
DOI: 10.3390/ijms242317007 -
International Journal of Pharmaceutics Sep 2023The feasibility of co-amorphous systems to be wet granulated together with microcrystalline cellulose (MCC) was investigated. Solid state and molecular interactions were...
The feasibility of co-amorphous systems to be wet granulated together with microcrystalline cellulose (MCC) was investigated. Solid state and molecular interactions were analysed for various co-amorphous drug-amino acid formulations of indomethacin with tryptophan and arginine, respectively, via XRPD, DSC and FTIR. The co-amorphous binary systems were produced by ball-milling for 90 min at different molar ratios followed by wet granulation with MCC and water in a miniaturised scale. Tryptophan containing systems showed crystalline reflections in their XRPD diffractograms and endothermal events in their DSC analyses, and were therefore excluded from upscaling attempts. The systems containing arginine were found to be remain amorphous for at least ten months and were upscaled for production in a high-shear blender under application of two different parameter settings. Under the harsher instrument settings, a composition with a low MCC ratio experienced recrystallisation during wet granulation, while all other compositions could be successfully processed via wet granulation and stayed stable for a storage period of at least twelve weeks, indicating that wet granulation of co-amorphous systems can be feasible.
Topics: Indomethacin; Chemistry, Pharmaceutical; Powders; Calorimetry; Spectroscopy, Fourier Transform Infrared; Particle Size; Drug Stability
PubMed: 37586574
DOI: 10.1016/j.ijpharm.2023.123318 -
Cancer Medicine Aug 2023Accurate, easily accessible and economically viable cancer diagnostic tools are pivotal in improving the abysmal 5% survival rate of pancreatic cancer.
OBJECTIVE
Accurate, easily accessible and economically viable cancer diagnostic tools are pivotal in improving the abysmal 5% survival rate of pancreatic cancer.
METHODS
A novel, affordable, non-invasive diagnostic method has been developed by combining measurement precision of infrared spectroscopy with classification using machine learning tools.
RESULTS
Diagnosis accuracy as high as 90% has been achieved. The study investigated urine and blood from pancreas cancer patients and healthy volunteers, and significantly improved accuracy by focusing on sweet-spots within blood plasma fractions containing molecules within a narrow range of molecular weights.
Topics: Humans; Spectroscopy, Fourier Transform Infrared; Pancreatic Neoplasms; Machine Learning
PubMed: 37466344
DOI: 10.1002/cam4.6346 -
Molecules (Basel, Switzerland) Mar 2024Our research aimed to develop an amorphous solid dispersion (ASD) of myricetin (MYR) with Polyvinylpyrrolidone K30 (PVP30) to enhance its solubility, dissolution rate,...
Our research aimed to develop an amorphous solid dispersion (ASD) of myricetin (MYR) with Polyvinylpyrrolidone K30 (PVP30) to enhance its solubility, dissolution rate, antioxidant, and neuroprotective properties. Employing a combination of solvent evaporation and freeze drying, we successfully formed MYR ASDs. XRPD analysis confirmed complete amorphization in 1:8 and 1:9 MYR-PVP weight ratios. DSC thermograms exhibited a single glass transition (Tg), indicating full miscibility. FT-IR results and molecular modeling confirmed hydrogen bonds stabilizing MYR's amorphous state. HPLC analysis indicated the absence of degradation products, ensuring safe MYR delivery systems. Solubility, dissolution rate (pH 1.2 and 6.8), antioxidant (ABTS, DPPH, CUPRAC, and FRAP assays), and in vitro neuroprotective activities (inhibition of cholinesterases: AChE and BChE) were significantly improved compared to the pure compound. Molecular docking studies revealed that MYR had made several hydrogen, hydrophobic, and π-π stacking interactions, which could explain the compound's potency to inhibit AChE and BChE. MYR-PVP 1:9 / ASD has the best solubility, antioxidant, and neuroprotective activity. Stability studies confirmed the physical stability of MYR-PVP 1:9 / ASD immediately after dissolution and for two months under ambient conditions. Our study showed that the obtained ASDs are promising systems for the delivery of MYR with the potential for use in alleviating the symptoms of neurodegenerative diseases.
Topics: Spectroscopy, Fourier Transform Infrared; Antioxidants; Molecular Docking Simulation; Solubility; Povidone; Flavonoids
PubMed: 38542923
DOI: 10.3390/molecules29061287 -
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 -
Analytica Chimica Acta Oct 2023Sulfamethoxazole (SMX) is one of the most widely used antibiotics worldwide and has been detected at high concentrations in wastewater treatment plant effluents and...
UV-Vis absorption spectrophotometry and LC-DAD-MS-ESI(+)-ESI(-) coupled to chemometrics analysis of the monitoring of sulfamethoxazole degradation by chlorination, photodegradation, and chlorination/photodegradation.
Sulfamethoxazole (SMX) is one of the most widely used antibiotics worldwide and has been detected at high concentrations in wastewater treatment plant effluents and river waters. In this study, the SMX degradation process combining the simultaneous chlorine oxidation and UV photodegradation is assessed and compared with both photodegradation and chlorine oxidation processes individually. Photodegradation and Chlorine/UV tests were performed using Suntest CPS equipment. Different experimental techniques, including UV-Visible spectrophotometry and liquid chromatography coupled to a diode array detector and positive and negative ionization mass spectrometry (LC-DAD-MS-ESI(+)-ESI(-)), were used to evaluate the degradation reaction of SMX. All the analytical data generated have been processed with the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) method to monitor, resolve, and identify the several transformation products generated during the studied degradation processes. A new data fusion analysis strategy is proposed to examine the three processes simultaneously (with only photodegradation, only chlorination, and simultaneous chlorination+photodegradation). Combined with the analysis of different analytical techniques individually (spectrophotometry, LC-DAD, and LC-MS), the fusion of all generated data improved the description of the degradation processes. Detection using DAD allowed a better correspondence among the species monitored spectrophotometrically (UV-Vis) with those analyzed chromatographically. On the other side, detection using MS in both positive and negative acquisition modes allowed resolving a larger number of chemical compounds (specially SMX degradation subproducts) that could not be detected by UV-Vis spectrometry. The results obtained permitted the comparison of the effects produced by the three different degradation processes.
Topics: Sulfamethoxazole; Chemometrics; Halogenation; Photolysis; Chlorine; Spectrophotometry; Mass Spectrometry; Chromatography, Liquid
PubMed: 37573101
DOI: 10.1016/j.aca.2023.341563 -
Biological Trace Element Research Jan 2024Green nanotechnology is an emerging field of science that focuses on the production of nanoparticles by living cells through biological pathways. This topic plays an... (Review)
Review
Green nanotechnology is an emerging field of science that focuses on the production of nanoparticles by living cells through biological pathways. This topic plays an extremely imperative responsibility in various fields, including pharmaceuticals, nuclear energy, fuel and energy, electronics, and bioengineering. Biological processes by green synthesis tools are more suitable to develop nanoparticles ranging from 1 to 100 nm compared to other related methods, owing to their safety, eco-friendliness, non-toxicity, and cost-effectiveness. In particular, the metal nanoparticles are synthesized by top-down and bottom-up approaches through various techniques like physical, chemical, and biological methods. Their characterization is very vital and the confirmation of nanoparticle traits is done by various instrumentation analyses such as UV-Vis spectrophotometry (UV-Vis), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscope (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), atomic force microscopy (AFM), annular dark-field imaging (HAADF), and intracranial pressure (ICP). In this review, we provide especially information on green synthesized metal nanoparticles, which are helpful to improve biomedical and environmental applications. In particular, the methods and conditions of plant-based synthesis, characterization techniques, and applications of green silver, gold, iron, selenium, and copper nanoparticles are overviewed.
Topics: Spectroscopy, Fourier Transform Infrared; Plant Extracts; Silver; Nanotechnology; Metal Nanoparticles; Green Chemistry Technology; X-Ray Diffraction; Anti-Bacterial Agents
PubMed: 37046039
DOI: 10.1007/s12011-023-03645-9