Spectroscopy - Volume 26, issue 1

Authors: Koryagina, N.L. | Ukolova, E.S. | Savel'eva, E.I. | Voitenko, N.G. | Orlova, O.I. | Jenkins, R.O. | Goncharov, N.V.

Article Type: Research Article

Abstract: A procedure for determination of the lewisite metabolite 2-chlorovinylarsonous acid (CVAA) in biomedical samples, involving derivatization of the latter with propane-1,3-dithiol and head-space solid-phase microextraction of the derivative on a 100-μm PDMS fiber followed by GC-MS, was applied for the first time to analysis of in vivo samples. The detection limits of CVAA in urine, plasma and red blood cells were 0.1, 1.0 and 10 ng/ml, respectively. Upon exposure to lewisite at a dose of 1.6 mg/kg, CVAA could be detected in rat urine for about three months. Study of the effect of a single injection of the antidote unithiol …on the CVAA excretion profile revealed more active CVAA excretion during the first two days after the injection, compared to that observed in the absence of antidotal therapy. Show more

Keywords: Lewisite, 2-chlorovinylarsonous acid, gas chromatography-mass spectrometry, biomedical samples, solid-phase microextraction, organoarsenic, monomethylarsonic acid

DOI: 10.3233/SPE-2011-0514

Citation: Spectroscopy, vol. 26, no. 1, pp. 1-10, 2011

Authors: Reher, Peter | Chrcanovic, Bruno Ramos | Springett, Roger | Harris, Malcolm

Article Type: Research Article

Abstract: Purpose. This study tests the hypothesis that near infrared spectroscopy can be used to detect changes in haemoglobin oxygenation status in the mandible, and therefore can be used to monitor the deleterious effects of radiotherapy and the possible reversion of these effects with therapeutic ultrasound. Methods. A probe was used to calculate the concentrations of deoxyhaemoglobin in the mandible bone of 30 volunteers with no known malignancies and 10 patients with malignancies in the head and neck region treated with radiotherapy. Results. Although the variability of the measurements was very high, when comparing the right side to the …left side of the mandible, the measurements remained relatively similar. There was a great variability between the data for each patient, there was no correlation with age. Conclusions. The near infrared spectroscopy validation for the measurement of deoxyhaemoglobin concentrations in the mandible showed that the variability of the measurements was very high, therefore it is not appropriate to be used diagnostically for the evaluation of radiotherapy effects on the mandibular blood flow and metabolic status. Show more

Keywords: Clinical measurement methodology, tissue oxygenation, near infrared spectroscopy, deoxyhaemoglobin concentration, radiotherapy effects, mandible

DOI: 10.3233/SPE-2011-0524

Citation: Spectroscopy, vol. 26, no. 1, pp. 11-32, 2011

Authors: Yoon, Gilwon | Kim, Hyejeong

Article Type: Research Article

Abstract: Automatic classification of tissue types has a potential use in endoscopic or microscopic imaging. For this study, the microscope images from composite tissue samples were measured. Different shades of red meat such as beef and pork and bloodless tissues such as chicken breast and fat were chosen to provide with similar and contrasted colors. We applied a partial least squares discriminant analysis (PLS-DA) to classify the tissue type of the image pixels. With the RGB color images that are usually available in the hospital, we could classify beef, pork and chicken with an accuracy of only 85.7% and 80%, 60% …and 11.4%, respectively. There was an apparent limitation in differentiating the tissue type due to the spectral overlapping of RGB colors. To increase the classification accuracy, band-pass filtered images were taken at the center frequencies of 414, 542, 655 and 832 nm without any spectral overlapping. Using these discrete-band spectral images, the classification accuracy reached to all 100% except for beef that was 96%. In capsule endoscopy where the amount of image data is prohibitively large, automatic detection of bleeding or cancerous region is of great interest and we believe that this method can be applicable in real time monitoring. Show more

Keywords: Classification, partial least squares, spectroscopy, medical image, endoscopy

DOI: 10.3233/SPE-2011-0528

Citation: Spectroscopy, vol. 26, no. 1, pp. 33-41, 2011

Authors: Wang, Lai-Hao | Sung, Wei-Chien

Article Type: Research Article

Abstract: We studied the fragrances 4-allylbenzenes (eugenol, methyl eugenol, acetyl eugenol) as well as 4-propenylbenzenes (isoeugenol) in commercial essential oils using a fast and nondestructive attenuated total reflectance–infrared (ATR–IR) spectroscopy method. The method was based on ATR–IR utilizing partial least square regression. The calibrations were modeled in the characteristic region for eugenol (1430–1432 cm−1 ), isoeugenol (960–970 cm−1 ) and methyl eugenol (803–807 cm−1 ). The models were then applied to predict the percutaneous absorption process yield and to monitor the concentrations of eugenol derivatives on human skin.

Keywords: Eugenol derivatives, essential oils and cosmetic formulations, ATR–IR

DOI: 10.3233/SPE-2011-0526

Citation: Spectroscopy, vol. 26, no. 1, pp. 43-52, 2011

Authors: Xu, Shujun | Xie, Yanping | Xu, Chunxiang

Article Type: Research Article

Abstract: Fourier-transform infrared equipped with attenuated total reflection (ATR–FT-IR) was used in combination with multivariate statistical analysis for classification and identification of food pathogens Staphylococcus and Salmonella. The goals of the present study were to validate the feasibility of ATR–FT-IR in collecting information for discriminating different bacteria, and to assess the merits of two routes for effectively identify target foodborne bacteria. The results showed that ATR–FT-IR was able to provide enough chemical information of each species. Cluster-analysis-test was able to identify target bacteria at the genus and species level using Pearson's product-moment correction coefficient and Ward's algorithm. Partial least squares regression …discriminant analysis (PLS-DA) coupled with multiplicative scatter correction (MSC), standard normal variate (SNV) and their derivatives demonstrated the probable use of this routine method to differentiate food pathogens at the sub-species level. Show more

Keywords: ATR–FT-IR, cluster-analysis-test, food pathogen, PLS-DA, species identification

DOI: 10.3233/SPE-2011-0525

Citation: Spectroscopy, vol. 26, no. 1, pp. 53-58, 2011

Authors: Muntean, Cristina M. | Bratu, Ioan | Leopold, Nicolae | Purcaru, Monica A.P.

Article Type: Research Article

Abstract: In this work the SERS total half bandwidths of five genomic DNAs from in vitro-grown apple leaf tissues (Malus domestica Borkh., Fam Rosaceae, cvs. Florina, Rebra, Goldrush, Romus 3 and Romus 4) have been measured. We have shown that surface-enhanced Raman scattering can be used to study the fast subpicosecond dynamics of DNA in the proximity of a metallic surface. The dependencies of the total half bandwidths and of the global relaxation times, on DNA molecular subgroup structure, on the type of genomic apple plant DNA and on time, are reported. An example of the time-dependence of SERS band parameters …of DNA, in the proximity of silver nanoparticles, has been given. It is shown that changes in the subpicosecond surface dynamics of molecular subgroups in genomic DNAs from in vitro-grown apple leaf tissues can be monitored with surface-enhanced Raman spectroscopy. Particularly, the SERS band parameters for the vibrations near 757 cm−1 (dT), 773 cm−1 (dC), 929 cm−1 (deoxyribose), 1087 cm−1 (PO2 − symmetric stretch, backbone), 1127 cm−1 (dA), 1181 cm−1 (ring vibrations of dG, dT, dC), 1311 cm−1 (dA), 1362 cm−1 (dT, dA), 1510 cm−1 (dA), 1573 cm−1 (dG, dA) and 1650 cm−1 [dT(C=O), δ(H2 O)] of genomic DNAs from apple leaves are presented. In our study, the full widths at half-maximum (FWHM) of the bands in genomic DNAs from in vitro-grown apple leaf tissues are typically in the wavenumber range from 14 to 52 cm−1 . Besides, it can be observed that molecular relaxation processes studied in this work, have a global relaxation time smaller than 0.76 ps and larger than 0.20 ps. A comparison between different ranges of FT-Raman and SERS band parameters of DNA extracted from leaf tissues, respectively, is given. We have found that the bands of DNA from Romus 3 and Rebra cultivars are suitable for studying the dynamical behaviour of molecular subgroups, in genomic nucleic acids extracted from in vitro-grown apple plants. Show more

Keywords: Genomic DNA, in vitro-grown apple leaf tissues, surface-enhanced Raman scattering, full widths at half-maximum, subpicosecond global relaxation time, time-dependence of the SERS band parameters

DOI: 10.3233/SPE-2011-0523

Citation: Spectroscopy, vol. 26, no. 1, pp. 59-68, 2011

Authors: Dharmaraj, Saravanan | Gam, Lay-Harn | Sulaiman, Shaida Fariza | Mansor, Sharif Mahsufi | Ismail, Zhari

Article Type: Research Article

Abstract: FTIR spectroscopy was used together with multivariate analysis to distinguish six different species of Phyllanthus. Among these species P. niruri, P. debilis and P. urinaria are morphologically similar whereas P. acidus, P. emblica and P. myrtifolius are different. The FTIR spectrometer was used to obtain the mid-infrared spectra of the dried powdered leaves in the region of 400–4000 cm−1 . The region of 400–2000 cm−1 was analyzed with four different pattern recognition methods. Initially, principal component analysis (PCA) was used to reduce the spectra to six principal components and these variables were used for linear discriminant analysis (LDA). The …second technique used LDA on most discriminating wavenumber variables as searched by genetic algorithm using canonical variate approach for either 30 or 60 generations. SIMCA, which consisted of constructing an enclosure for each species using separate principal component models, was the third technique. Finally, multi-layer neural network with batch mode of backpropagation learning was used to classify the samples. The best results were obtained with GA of 60 gens. When LDA was run with the six wavenumbers chosen (1151, 1578, 1134, 609, 876 and 1227), 100% of the calibration spectra and 96.3% of the validation spectra were correctly assigned. Show more

Keywords: FTIR, genetic algorithm, neural networks, SIMCA, Phyllanthus

DOI: 10.3233/SPE-2011-0527

Citation: Spectroscopy, vol. 26, no. 1, pp. 69-78, 2011