scholarly journals The use of ATR-FTIR spectroscopy to characterise crude heparin samples by composition and structural features

2019 ◽  
Author(s):  
Anthony Devlin ◽  
Lucio Mauri ◽  
Marco Guerrini ◽  
Edwin A. Yates ◽  
Mark A. Skidmore
Keyword(s):  
Ftir Spectroscopy ◽  
Conformational Changes ◽  
Spectroscopic Method ◽  
Principal Component ◽  
Analytical Techniques ◽  
Structural Features ◽  
Attenuated Total Reflection ◽  
Quality Analysis ◽  
Set Up ◽  
High Set

AbstractProduction of the major anticoagulant drug, heparin, is a complex process that begins with the collection of crude material from a dispersed network of suppliers with poor traceability, an issue that was made apparent in 2007-2008, when batches of heparin were contaminated deliberately in the supply chain, resulting in over 100 deaths in the US alone. Several analytical techniques are used currently for the characterisation of pharmaceutical grade heparin, but few have been applied to its crude counterpart. One exception is NMR spectroscopy which was used to study crude heparin (2017), however, owing to the high set-up and running costs, as well as the need for skilled technical operators, the use of NMR at crude heparin production plants is unviable. An alternative, practical, spectroscopic method is attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) that is user-friendly, economical and, importantly, requires little specialised training or sample preparation. Using a top-down chemometric approach employing principal component analysis, ATR-FTIR spectroscopy was able to distinguish crude heparins based on their similarity to pharmaceutical heparin, as well as on their compositional and structural features, which included levels of sulphation, the extent of related conformational changes, as well as the quantities of chondroitin and dermatan sulphate present. This approach lends itself to automation and will enable users and regulators to undertake quality control of crude heparin during manufacture. The method requires only economical, portable equipment and little specialised training, bringing the high-quality analysis of crude heparin within reach of both manufacturers and regulators for the first time.

Identification and Quantification of Metamizole in Traditional Herbal Medicines using Spectroscopy FTIR-ATR combined with Chemometrics

2021 ◽  
pp. 4413-4419
Author(s):  
Dharmastuti Cahya Fatmarahmi ◽  
Ratna Asmah Susidarti ◽  
Respati Tri Swasono ◽  
Abdul Rohman
Keyword(s):  
Discriminant Analysis ◽  
Herbal Medicine ◽  
Ftir Spectroscopy ◽  
Herbal Medicines ◽  
Principal Component ◽  
Attenuated Total Reflection ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Precision Data

The study aims to develop an effective, efficient, and reliable method using Fourier Transform Infrared (FTIR) spectroscopy with Attenuated Total Reflection (ATR) combined with chemometric for identifying the synthetic drug in Indonesian herbal medicine known as Jamu. Jamu powders, Metamizole, and the binary mixture of Jamu and Metamizole were measured using FTIR-ATR at the mid-infrared region (4000-650 cm-1). The obtained spectra profiles were further analyzed by Principal Component Analysis, Partial Least Square Regression, Principal Component Regression, and Discriminant Analysis. Jamu Pegel Linu (JPL), Jamu Encok (JE), Jamu Sakit Pinggang (JSP), Metamizole (M), and adulterated Jamu by Metamizole were discriminated well on PCA score plot. PLSR and PCR showed the accuracy and precision data to quantify JPL, JE, and JSP, and each adulterated by M with R2 value > 0,995 and low value of RMSEC and RMSEP. Discriminant Analysis (DA) was successfully grouping Jamu and Metamizole without any misclassification. A combination of FTIR spectroscopy and chemometrics offered useful tools for detecting Metamizole in traditional herbal medicine.

Characteristics and discrimination of five types of wood-plastic composites by FTIR spectroscopy combined with principal component analysis

Holzforschung ◽  
2010 ◽  
Vol 64 (6) ◽  
Author(s):  
Chia-Huang Lee ◽  
Tung-Lin Wu ◽  
Yong-Long Chen ◽  
Jyh-Horng Wu
Keyword(s):  
Principal Component Analysis ◽  
Ftir Spectroscopy ◽  
Principal Component ◽  
Core Layer ◽  
Component Analysis ◽  
Attenuated Total Reflection ◽  
Distribution Profile ◽  
Data Set ◽  
Wood Plastic Composites ◽  
Plastic Composites

Abstract The analytical potential of attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy has been tested on the following wood-plastic composites (WPCs): high and low density polyethylene (HDPE and LDPE), polypropylene (PP), polystyrene (PS), and a recycled plastic (rHDPE). The data set of ATR-FTIR spectra has been analyzed by principal component analysis (PCA) and the studied samples could be grouped according to their polymeric matrixes. Additionally, ATR-FTIR spectroscopy proved to be a useful tool for determining the distribution profile of wood and plastic materials within different types of WPCs. Accordingly, the plastic content of the surface layers of HDPE, rHDPE, and PP composites was significantly higher than that of the core layer, whereas homogenous dispersion was observed in the LDPE composite. Among all WPCs, the PS composite displayed the worst dispersion.

scholarly journals The employment of Fourier Transform Infrared Spectroscopy (FTIR) and chemometrics for analysis of candlenut oil in binary mixture with grape seed oil

Food Research ◽  
2019 ◽  
Vol 4 (1) ◽  
pp. 184-190
Author(s):  
A.B. Riyanta ◽  
S. Riyanto ◽  
E. Lukitaningsih ◽  
Abdul Rohman
Keyword(s):  
Ftir Spectroscopy ◽  
Seed Oil ◽  
Prediction Models ◽  
Principal Component ◽  
Analytical Techniques ◽  
Grape Seed ◽  
Ftir Spectra ◽  
Partial Least Square ◽  
Least Square ◽  
Grape Seed Oil

Candlenut oil (CDO) is the target of adulteration with other plant oils to get economical profits, therefore, reliable analytical techniques should be developed. Based on the principal component analysis (PCA), grape seed oil (GSO) has the close similarity with CDO. Therefore, this study was intended to make modelling in the authentication analysis of CDO from GSO using Fourier transformed infrared (FTIR) spectroscopy in combination with chemometrics of partial least square calibration (PLSR) and discriminant analysis (DA). FTIR spectra of CDO, GSO and its binary mixtures were subjected to FTIR spectral measurement at wavenumbers of 4000-650 cm-1 , and its absorbances were used for modelling of PLSR and DA. FTIR spectra were also subjected to pre-processing including Savitzy-Golay derivatization. The optimization results showed that FTIR spectra using second derivative at the combined wavenumbers of 3000-2800 and 1600-650 cm-1 offered the optimum models. The coefficient determination (R2 ) for the relationship between actual values and FTIR predicted values was 0.9996 and 0.9975 in calibration and internal validation (prediction) models, respectively. The errors in calibration and validation were relatively low, i.e. 0.84% and 2.19 %vol/vol, respectively. Using the same FTIR spectra, DA could discriminate pure CDO and that mixed with GSO at concentration range of 1-50%vol/vol. The combination of FTIR spectroscopy and chemometrics offered effective tools for the quantification and discrimination of CDO mixed with GSO with the main advantage of its simplicity and rapidity.

scholarly journals Laboratory-Scale Preparation and Characterization of Dried Extract of Muirapuama (Ptychopetalum olacoides Benth) by Green Analytical Techniques

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1095
Author(s):  
Ester Paulitsch Trindade ◽  
Franklin Teixeira Regis ◽  
Gabriel Araújo da Silva ◽  
Breno Nunes Aguillar ◽  
Marcelo Vítor de Paiva Amorim ◽  
...  
Keyword(s):  
Near Infrared ◽  
Moisture Absorption ◽  
Spectroscopic Method ◽  
Herbal Medicines ◽  
Morphological Characteristics ◽  
Principal Component ◽  
Ethanolic Extract ◽  
Analytical Techniques ◽  
Least Squares Regression ◽  
Sem Images

This work reports on the preparation of a drying process from the ethanolic extract of Muirapuama and its characterization through green analytical techniques. The spray-drying processes were performed by using ethanolic extract in a ratio of 1:1 extract/excipient and 32 factorial design. The properties of dried powder were investigated in terms of total flavonoid content, moisture content, powder yield, and particle size distribution. An analytical eco-scale was applied to assess the greenness of the developed protocol. Ultra-high performance liquid chromatography (UHPLC)with reduced solvent consumption in the analysis was compared to the conventional HPLC method. A Fourier transform near-infrared (FT-NIR) spectroscopic method was applied based on the principal component scores for the prediction of extract/excipient mixtures and partial least squares regression model for quantitative analysis. NIR spectroscopy is an economic, powerful, and fast methodology for the detection of excipient in muirapuama dried extracts, generating no residue in the analysis. Scanning electron microscopy (SEM) images showed samples with a higher concentration of excipient, presenting better morphological characteristics and a lower moisture absorption rate. An eco-scale score value of 85 was achieved for UHPLC and 100 was achieved for NIR (excellent green analysis). Above all, these methods are rapid and green for the routine analysis of herbal medicines based on dried extracts.

The Effect of Silver Nanoparticles on the Collagen Secondary Structure

2015 ◽  
Vol 638 ◽  
pp. 8-13 ◽  
Author(s):  
Mioara Drobota ◽  
Irena Grierosu ◽  
Iulian Radu ◽  
Dan Sorin Vasilescu
Keyword(s):  
Silver Nanoparticles ◽  
Ftir Spectroscopy ◽  
Conformational Changes ◽  
Electrostatic Interactions ◽  
Biological Activities ◽  
Secondary Structures ◽  
Attenuated Total Reflection ◽  
Random Coil ◽  
Analytical Technique ◽  
Protein Secondary Structures

Attenuated Total Reflection - Fourier Transform Infrared (ATR-FTIR) spectroscopy is a label-free, non-destructive analytical technique that can be used extensively to study a wide variety of molecules in different conditions. Proteins have very complicated three dimensional structures with multi-level conformations, which are highly correlated with their biological activities. Recently, there is a significant increase of materials based on interaction between proteins and nanoparticles. The aim of this paper is to highlight the understanding of protein interaction with silver nanoparticles (AgNPs) surfaces. Information about the secondary structures of collagen with and without AgNPs was obtained from atomic force microscopy (AFM) measurements.ATR-FTIR spectroscopy was used for monitoring the changes in the secondary structures of collagen upon interaction with AgNPs. Amide I is the most sensitive band for detecting changes in the protein secondary structures. Its characteristic absorption band is located at 1600–1700 cm-1. Comparing the spectra of collagen with and without AgNPs in this region, information about the different types of secondary structures such as α-helix, β-sheets, turns and random coil can be obtained. The conjugation of AgNPs-collagen occurred mainly through electrostatic interactions. Based on these data, the effects of AgNPs stability and the conformational changes of collagen upon interaction with the AgNPs are discussed.

scholarly journals Spectrochemical differentiation of meningioma tumours based on attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy

2019 ◽  
Vol 412 (5) ◽  
pp. 1077-1086
Author(s):  
Taha Lilo ◽  
Camilo L. M. Morais ◽  
Katherine M. Ashton ◽  
Ana Pardilho ◽  
Charles Davis ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Discriminant Analysis ◽  
Ftir Spectroscopy ◽  
Principal Component ◽  
Fourier Transform Infrared ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Tissue Samples ◽  
Linear Discriminant ◽  
Grade Ii

AbstractMeningiomas are the commonest types of tumours in the central nervous system (CNS). It is a benign type of tumour divided into three WHO grades (I, II and III) associated with tumour growth rate and likelihood of recurrence, where surgical outcomes and patient treatments are dependent on the meningioma grade and histological subtype. The development of alternative approaches based on attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy could aid meningioma grade determination and its biospectrochemical profiling in an automated fashion. Herein, ATR-FTIR in combination with chemometric techniques is employed to distinguish grade I, grade II and grade I meningiomas that re-occurred. Ninety-nine patients were investigated in this study where their formalin-fixed paraffin-embedded (FFPE) brain tissue samples were analysed by ATR-FTIR spectroscopy. Subsequent classification was performed via principal component analysis plus linear discriminant analysis (PCA-LDA) and partial least squares plus discriminant analysis (PLS-DA). PLS-DA gave the best results where grade I and grade II meningiomas were discriminated with 79% accuracy, 80% sensitivity and 73% specificity, while grade I versus grade I recurrence and grade II versus grade I recurrence were discriminated with 94% accuracy (94% sensitivity and specificity) and 97% accuracy (97% sensitivity and 100% specificity), respectively. Several wavenumbers were identified as possible biomarkers towards tumour differentiation. The majority of these were associated with lipids, protein, DNA/RNA and carbohydrate alterations. These findings demonstrate the potential of ATR-FTIR spectroscopy towards meningioma grade discrimination as a fast, low-cost, non-destructive and sensitive tool for clinical settings.

scholarly journals ATR-FTIR spectroscopy for virus identification: A powerful alternative

2020 ◽  
Vol 9 (3-4) ◽  
pp. 103-118 ◽  
Author(s):  
Marfran C.D. Santos ◽  
Camilo L.M. Morais ◽  
Kássio M.G. Lima
Keyword(s):  
Ftir Spectroscopy ◽  
Scientific Community ◽  
Principal Component ◽  
Attenuated Total Reflection ◽  
Successive Projections Algorithm ◽  
Virus Identification ◽  
Advantages And Disadvantages ◽  
The One ◽  
Spectroscopic Tool ◽  
Successive Projections

In pandemic times, like the one we are witnessing for COVID-19, the discussion about new efficient and rapid techniques for diagnosis of diseases is more evident. In this mini-review, we present to the virological scientific community the potential of attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy as a diagnosis technique. Herein, we explain the operation of this technique, as well as its advantages over standard methods. In addition, we also present the multivariate analysis tools that can be used to extract useful information from the data towards classification purposes. Tools such as Principal Component Analysis (PCA), Successive Projections Algorithm (SPA), Genetic Algorithm (GA) and Linear and Quadratic Discriminant Analysis (LDA and QDA) are covered, including examples of published studies. Finally, the advantages and disadvantages of ATR-FTIR spectroscopy are emphasized, as well as future prospects in this field of study that is only growing. One of the main aims of this paper is to encourage the scientific community to explore the potential of this spectroscopic tool to detect changes in biological samples such as those caused by the presence of viruses.

scholarly journals Evaluation of Possible Contamination Sources in the 14C Analysis of Bone Samples by FTIR Spectroscopy

Radiocarbon ◽  
2007 ◽  
Vol 49 (2) ◽  
pp. 201-210 ◽  
Author(s):  
Marisa D'Elia ◽  
Gabriella Gianfrate ◽  
Gianluca Quarta ◽  
Livia Giotta ◽  
Gabriele Giancane ◽  
...  
Keyword(s):  
Ftir Spectroscopy ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Powerful Method ◽  
Sample Processing ◽  
Extraction And Purification ◽  
Ftir Technique ◽  
Set Up ◽  
Soil Carbonates ◽  
The University

In the sample preparation laboratory of CEDAD (CEnter for DAting and Diagnostics) of the University of Lecce, a protocol for the quality control of bone samples based on infrared spectroscopy has been set up. The protocol has been recently developed as a check-in test with the aim to identify the presence of collagen in the samples, assess its preservation status, and determine whether the submitted bone samples are suitable for accelerator mass spectrometry (AMS) radiocarbon measurements or not. We discuss in this paper the use of infrared-based techniques to identify the presence of “contaminants” such as restoration and consolidation materials, humic acids, and soil carbonates, which, if not removed by the sample processing chemistry, can be sources of exogenous carbon and can thus influence the accuracy of the 14C determinations.Bone samples recovered in well-defined and previously dated archaeological contexts were intentionally contaminated, submitted to the standard method for collagen extraction and purification, and then characterized by means of Fourier transform infrared (FTIR) spectroscopy analyses performed in attenuated total reflection (ATR) mode before being combusted, converted to graphite, and measured by AMS. The study shows that the ATR-FTIR technique is an extremely powerful method for the identification of both the collagen and its contaminants and can supply important information during the selection and processing of samples to be submitted for 14C dating.

Assessment of poultry eggs freshness using FTIR spectroscopy combined with HCA and PCA methods

2018 ◽  
Vol 2 (1) ◽  
pp. 7-12
Author(s):  
Ewelina Michalczyk ◽  
Rafał Kurczab
Keyword(s):  
Chemical Composition ◽  
Ftir Spectroscopy ◽  
Principal Component ◽  
Hierarchical Cluster ◽  
Culture Method ◽  
Egg Yolk ◽  
Chemometric Analysis ◽  
Attenuated Total Reflection ◽  
Ftir Spectra ◽  
Chemometric Methods

The main aim of this study was to investigate the use of Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FTIR) and selected chemometric methods to classify eggs in terms of the laying hen farming method, as well as to identify changes in the individual egg compositions during storage. In total, 50 eggs were used for the study; 10 eggs per classes: 0, 1, 2, 3 and rural. Eggs were stored by 29 days period, which was divided on the 10 measuring days in which one egg from each class was tested by recording two FTIR spectra for the shell, albumen and egg yolk. The chemometric analysis, including Hierarchical Cluster Analysis (HCA) and the Principal Component Analysis (PCA), was performed based on the recorded FTIR spectra. Changes in chemical composition during the experiment in individual egg elements were analyzed. Furthermore, by analyzing the graphs (HCA and PCA) obtained by the chemometric analysis, it was noted that the largest changes in the chemical composition of eggs occurred in the shell and yolk, while in the albumen it was less insignificant. The chemometric analysis of the recorded spectra also showed that combination of chemometric methods and FTIR spectroscopy can potentially be used to develop a non-destructive method for classifying eggs in terms of the hen culture method and to monitor of their freshness.

scholarly journals Estimation of The Age of Bloodstains on Soil Matrices By ATR-FTIR Spectroscopy and Chemometrics

2019 ◽  
Vol 9 (1) ◽  
pp. 4750-4755
Keyword(s):  
Ftir Spectroscopy ◽  
Mean Squared Error ◽  
Crime Scene ◽  
Storage Conditions ◽  
Attenuated Total Reflection ◽  
Least Squares Regression ◽  
Set Up ◽  
Non Destructive ◽  
Indoor And Outdoor

Estimating the accurate time of a crime occurred is one of the priceless information in forensics practice and for the investigation purposes. There are profuse of evidence can be found at the crime scene and each of the evidence will give an important information for the investigation purposes. In this study, the Attenuated Total Reflection (ATR)- Fourier Transform Infrared (FTIR) technique combined with advanced chemometrics method was deployed. For the purpose of determining the age of the bloodstain, two storage conditions; indoor and outdoor were set up to simulate real crime scene scenario and bloodstains on soil matrices were exposed and analyzed for selected time intervals for up to 63 days. Six partial least squares regression-discriminant analysis (PLSR-DA) models were constructed-indoor and outdoor models with 1-63 days-exhibited good performance with acceptable values of predictive root mean squared error (7.04-16.0) and r2 values (0.45-0.89), respectively. Using these models, correct classification of the aged bloodstains was calculated up to 70%. In conclusion, the multivariate analysis based on PLS-DA models indicates that ATR-FTIR spectroscopy, coupled with chemometrics provides acceptable discrimination for rapid and non-destructive determination the age of bloodstains on soil matrices in particularly for outdoor and very aged bloodstains.

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