WinPSSP: a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

The direct-space methods software Powder Structure Solution Program (PSSP) [Pagola & Stephens (2010). J. Appl. Cryst. 43, 370-376] has been migrated to the Windows OS and the code has been optimized for fast runs. WinPSSP is a user-friendly graphical user interface that allows the input of preliminary crystal structure information, integrated intensities of the reflections and FWHM, the definition of structural parameters and a simulated annealing schedule, and the visualization of the calculated and experimental diffraction data overlaid for each individual solution. The solutions are reported as filename. cif files, which can be used to analyze packing motifs and chemical bonding, and to input the atomic coordinates into the Rietveld analysis software GSAS. WinPSSP performance in straightforward crystal structure determinations has been evaluated using 18 molecular solids with 6-20 degrees of freedom. The free-distribution program as well as multimedia tutorials can be accessed at http://users.uoi.gr/nkourkou/winpssp/

Dinuclear Lanthanide (III) coordination polymers in a domino reaction

A systematic study was performed to further optimise the catalytic room-temperature synthesis of trans-4,5- diaminocyclopent-2-enones from 2-furaldehyde and primary or secondary amines under a non-inert atmosphere. For this purpose, a series of dinuclear lanthanide (III) coordination polymers were synthesised using a dianionic Schiff base and their catalytic activities were investigated

Eye Safety Related to Near Infrared Radiation Exposure to Biometric Devices

Biometrics has become an emerging field of technology due to its intrinsic security features concerning the identification of individuals by means of measurable biological characteristics. Two of the most promising biometric modalities are iris and retina recognition, which primarily use nonionizing radiation in the infrared region. Illumination of the eye is achieved by infrared light emitting diodes (LEDs). Even if few LED sources are capable of causing direct eye damage as they emit incoherent light, there is a growing concern about the possible use of LED arrays that might pose a potential threat. Exposure to intense coherent infrared radiation has been proven to have significant effects on living tissues. The purpose of this study is to explore the biological effects arising from exposing the eye to near infrared radiation with reference to international legislation

Synthesis, Characterization, and Biological Studies of Organotin(IV) Derivatives with o- or p-hydroxybenzoic Acids

Organotin(IV) complexes with o- or p-hydroxybenzoic acids (o-H2BZA or p-H2BZA) of formulae [R2Sn(HL)2] (where H2L = o-H2BZA and R = Me- (1), n-Bu- (2)); [R3Sn(HL)] (where H2L = o-H2BZA and R = n-Bu- (3), Ph- (4) or H2L = p-H2BZA and R = n-Bu- (5), Ph- (6)) were synthesized by reacting a methanolic solution of di- and triorganotin(IV) compounds with an aqueous solution of the ligand (o-H2BZA or p-H2BZA) containing equimolar amounts of potassium hydroxide. The complexes were characterized by elemental analysis, FT-IR, Far-IR, TGA-DTA, FT-Raman, Mössbauer spectroscopy, 1H, 119Sn-NMR, UV/Vis spectroscopy, and Mass spectroscopy. The X-ray crystal structures of complexes 1 and 2 have also been determined. Finally, the influence of these complexes 1–6 upon the catalytic peroxidation of linoleic acid to hydroperoxylinoleic acid by the enzyme lipoxygenase (LOX) was kinetically studied and the results showed that triorganotin(IV) complex 6 has the lowest IC50 value. Also complexes 1–6 were studied for their in vitro cytotoxicity against sarcoma cancer cells (mesenchymal tissue) from the Wistar rat, and the results showed that the complexes have high activity against these cell lines with triphenyltin((IV) complex 4 to be the most active one

New bioelectrical impedance analysis equations for children and adolescents based on the deuterium dilution technique

Background and aims: Body composition in childhood is not only a marker of the prevalence of obesity, but it can also be used to assess associated metabolic complications. Bioelectrical impedance analysis (BIA) shows promise as an easy to use, rapid, and non-invasive tool to evaluate body composition. The objectives of this study were to: (a) develop BIA prediction equations to estimate total body water (TBW) and fat-free mass (FFM) in European children and early adolescents and to validate the analysis with the deuterium dilution as the reference technique and (b) compare our results with previously published paediatric BIA equations. Methods: The cohort included 266 healthy children and adolescents between 7 and 14 years of age, 46% girls, in five European countries: Bosnia and Herzegovina, Latvia, Montenegro, North Macedonia, and Portugal. TBW and FFM were the target variables in the developed regression models. For model development, the dataset was randomly split into training and test sets, in 70:30 ratio, respectively. Model tuning was performed with 10-fold cross-validation that confirmed the unbiased estimate of its performance. The final regression models were retrained on the whole dataset. Results: Cross-validated regression models were developed using resistance index, weight, and sex as the optimal predictors. The new prediction equations explained 87% variability in both TBW and FFM. Limits of agreement between BIA and reference values, were within ±17% of the mean, ( 3.4, 3.7) and ( 4.5, 4.8) kg for TBW and FFM, respectively. BIA FFM and TBW estimates were within one standard deviation for approximately 83% of the children. BIA prediction equations underestimated TBW and FFM by 0.2 kg and 0.1 kg respectively with no proportional bias and comparable accuracy among different BMI-for-age subgroups. Comparison with predictive equations from published studies revealed varying discrepancy rates with the deuterium dilution measurements, with only two being equivalent to the equations developed in this study. Conclusions: The small difference between deuterium dilution and BIA measurements validated by Bland e Altman analysis, supports the application of BIA for epidemiological studies in European children using the developed equations.This research was funded by the International Atomic Energy Agency [grant number RER6034].info:eu-repo/semantics/publishedVersio

A hybrid method for accurate iris segmentation on at-a-distance visible-wavelength images

[EN] This work describes a new hybrid method for accurate iris segmentation from full-face images independently of the ethnicity of the subject. It is based on a combination of three methods: facial key-point detection, integro-differential operator (IDO) and mathematical morphology. First, facial landmarks are extracted by means of the Chehra algorithm in order to obtain the eye location. Then, the IDO is applied to the extracted sub-image containing only the eye in order to locate the iris. Once the iris is located, a series of mathematical morphological operations is performed in order to accurately segment it. Results are obtained and compared among four different ethnicities (Asian, Black, Latino and White) as well as with two other iris segmentation algorithms. In addition, robustness against rotation, blurring and noise is also assessed. Our method obtains state-of-the-art performance and shows itself robust with small amounts of blur, noise and/or rotation. Furthermore, it is fast, accurate, and its code is publicly available.Fuentes-Hurtado, FJ.; Naranjo Ornedo, V.; Diego-Mas, JA.; Alcañiz Raya, ML. (2019). A hybrid method for accurate iris segmentation on at-a-distance visible-wavelength images. EURASIP Journal on Image and Video Processing (Online). 2019(1):1-14. https://doi.org/10.1186/s13640-019-0473-0S11420191A. Radman, K. Jumari, N. Zainal, Fast and reliable iris segmentation algorithm. IET Image Process.7(1), 42–49 (2013).M. Erbilek, M. Fairhurst, M. C. D. C Abreu, in 5th International Conference on Imaging for Crime Detection and Prevention (ICDP 2013). Age prediction from iris biometrics (London, 2013), pp. 1–5. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=6913712&isnumber=6867223 .A. Abbasi, M. Khan, Iris-pupil thickness based method for determining age group of a person. Int. Arab J. Inf. Technol. (IAJIT). 13(6) (2016).G. Mabuza-Hocquet, F. Nelwamondo, T. 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Wildes, Iris recognition: an emerging biometric technology. Proc. IEEE. 85(9), 1348–1363 (1997).M. Kass, A. Witkin, D. Terzopoulos, Snakes: Active contour models. Int. J. Comput. Vision. 1(4), 321–331 (1988).S. J. Pundlik, D. L. Woodard, S. T. Birchfield, in 2008 IEEE Computer Society Conference on Computer Vision and Pattern Recognition Workshops. Non-ideal iris segmentation using graph cuts (IEEEAnchorage, 2008). p. 1–6. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=4563108&isnumber=4562948 .H. Proença, Iris recognition: On the segmentation of degraded images acquired in the visible wavelength. IEEE Trans. Pattern Anal. Mach. Intell.32(8), 1502–1516 (2010). http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=5156505&isnumber=5487331 .T. Tan, Z. He, Z. Sun, Efficient and robust segmentation of noisy iris images for non-cooperative iris recognition. Image Vision Comput.28(2), 223–230 (2010).C. -W. Tan, A. Kumar, in CVPR 2011 WORKSHOPS. 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Accurate iris segmentation in non-cooperative environments using fully convolutional networks (Halmstad, 2016). p. 1–8. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=7550055&isnumber=7550036 .Z. Zhao, A. Kumar, in 2017 IEEE International Conference on Computer Vision (ICCV). Towards more accurate iris recognition using deeply learned spatially corresponding features (Venice, 2017). p. 3829–3838. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=8237673&isnumber=8237262 .P. Li, X. Liu, L. Xiao, Q. Song, Robust and accurate iris segmentation in very noisy iris images. Image Vision Comput.28(2), 246–253 (2010).D. S. Jeong, J. W. Hwang, B. J. Kang, K. R. Park, C. S. Won, D. -K. Park, J. Kim, A new iris segmentation method for non-ideal iris images. Image Vision Comput.28(2), 254–260 (2010).Y. Chen, M. Adjouadi, C. Han, J. Wang, A. Barreto, N. Rishe, J. Andrian, A highly accurate and computationally efficient approach for unconstrained iris segmentation. Image Vision Comput. 28(2), 261–269 (2010).Z. Zhao, A. Kumar, in 2015 IEEE International Conference on Computer Vision (ICCV). An accurate iris segmentation framework under relaxed imaging constraints using total variation model (Santiago, 2015). p. 3828–3836. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=7410793&isnumber=7410356 .Y. Hu, K. Sirlantzis, G. Howells, Improving colour iris segmentation using a model selection technique. Pattern Recogn. Lett.57:, 24–32 (2015).E. Ouabida, A. Essadique, A. Bouzid, Vander lugt correlator based active contours for iris segmentation and tracking. Expert Systems Appl.71:, 383–395 (2017).C. -W. Tan, A. Kumar, Unified framework for automated iris segmentation using distantly acquired face images. IEEE Trans. Image Proc.21(9), 4068–4079 (2012).C. -W. Tan, A. Kumar, in Proceedings of the 21st International Conference on Pattern Recognition (ICPR2012). 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Alexandre, in 2007 First IEEE International Conference on Biometrics: Theory, Applications, and Systems. The NICE.I: Noisy Iris Challenge Evaluation - Part I (Crystal City, 2007). p. 1–4. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=4401910&isnumber=4401902 .J. Daugman, in European Convention on Security and Detection. High confidence recognition of persons by rapid video analysis of iris texture, (1995). p. 244–251. http://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=491729&isnumber=10615 .Code of Matlab implementation of Daugman’s integro-differential operator (IDO). https://es.mathworks.com/matlabcentral/fileexchange/15652-iris-segmentation-using-daugman-s-integrodifferential-operator/ . Accessed 06 Sept 2017.Code of Matlab implementation of Zhao and Kumar’s iris segmentation framework under relaxed imaging constraints using total variation model. http://www4.comp.polyu.edu.hk/~csajaykr/tvmiris.htm/ . 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Search for dark matter produced in association with bottom or top quarks in √s = 13 TeV pp collisions with the ATLAS detector

A search for weakly interacting massive particle dark matter produced in association with bottom or top quarks is presented. Final states containing third-generation quarks and miss- ing transverse momentum are considered. The analysis uses 36.1 fb−1 of proton–proton collision data recorded by the ATLAS experiment at √s = 13 TeV in 2015 and 2016. No significant excess of events above the estimated backgrounds is observed. The results are in- terpreted in the framework of simplified models of spin-0 dark-matter mediators. For colour- neutral spin-0 mediators produced in association with top quarks and decaying into a pair of dark-matter particles, mediator masses below 50 GeV are excluded assuming a dark-matter candidate mass of 1 GeV and unitary couplings. For scalar and pseudoscalar mediators produced in association with bottom quarks, the search sets limits on the production cross- section of 300 times the predicted rate for mediators with masses between 10 and 50 GeV and assuming a dark-matter mass of 1 GeV and unitary coupling. Constraints on colour- charged scalar simplified models are also presented. Assuming a dark-matter particle mass of 35 GeV, mediator particles with mass below 1.1 TeV are excluded for couplings yielding a dark-matter relic density consistent with measurements