Theoretical Spectrscopic Study of Two Ketones of Atmospheric Interest: Methyl Glyoxal (CH3COCHO) and Methyl Vinyl Ketone (CH3COCH=CH2)

Two ketones of atmospheric interest, methyl glyoxal and methyl vinyl ketone, are studied using explicitly correlated coupled cluster theory and core−valence correlationconsistent basis sets. The work focuses on the far-infrared region. At the employed level of theory, the rotational constants can be determined to within a few megahertz of the experimental data. Both molecules present two conformers, trans/cis and antiperiplanar (Ap)/ synperiplanar (Sp), respectively. trans-Methyl glyoxal and Ap-methyl vinyl ketone are the preferred structures. cis-Methyl glyoxal is a secondary minimum of very low stability, which justifies the unavailability of experimental data in this form. In methyl vinyl ketone, the two conformers are almost isoenergetic, but the interconversion implies a relatively high torsional barrier of 1798 cm−1. A very low methyl torsional barrier was estimated for trans-methyl glyoxal (V3 = 273.6 cm−1). Barriers of 429.6 and 380.7 cm−1 were computed for Ap- and Sp-methyl vinyl ketone. Vibrational second-order perturbation theory was applied to determine the rovibrational parameters. The far-infrared region was explored using a variational procedure of reduced dimensionality. For trans-methyl glyoxal, the ground vibrational state was estimated to split by 0.067 cm−1, and the two low excited energy levels (1 0) and (0 1) were found to lie at 89.588 cm−1/88.683 cm−1 (A2/E) and 124.636 cm−1/123.785 cm−1 (A2/E). For Ap- and Sp-methyl vinyl ketone, the ground vibrational state splittings were estimated to be 0.008 and 0.017 cm−1, respectively.European Commission 872081National Plan for Science, Technology and Innovation (MAARIFAH), King Abdulaziz City for Science and Technology, Kingdom of Saudi Arabia 0061-00101-17-2Spanish Government EIN2019-103072 PID2020112887GB-I00 PID2019-104002GB-C21ERDF A Way of Making Europe European Union Next Generation EU/PRTRCTI (CSIC)CESGARed Espanola de Computacion AECT-20202-0008 RES-AECT-2020-3-001

Isocyanic acid (HNCO) in the hot molecular core G331.512-0.103: observations and chemical modelling

The authors thank the anonymous referee for the useful comments that improved the article. CMC acknowledges the support of CNPq, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico Brazil, process number 141714/2016-6. This study was financed in part by the Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - Brasil (CAPES) - Finance Code 001. LB acknowledges support fromCONICYT (Comision Nacional de Investigacion Cientifica y Tecnologica) project Basal AFB-170002. EM acknowledges support from the Brazilian agencies FAPESP (Fundacao de Amparo a Pesquisa do Estado de Sao Paulo, grant 2014/22095-6) and CNPq (grant 150465/2019-0). MC acknowledges the financial support from theEuropean Union'sHorizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement no 872081; from the Spanish National Research, Development, and Innovation plan (RDI plan) under the project PID2019-104002GB-C21; the Consejeria de Conocimiento, Investigacion y Universidad, Junta de Andalucia and European Regional Development Fund (ERDF), ref. SOMM17/6105/UGR; the Ministerio de Ciencia, Innovacion y Universidades (ref. COOPB20364); and by the Centro de Estudios Avanzados en Fisica, Matematicas y Computacion (CEAFMC) of the University of Huelva.Isocyanic acid (HNCO) is a simple molecule with a potential to form prebiotic and complex organic species. Using a spectral survey collected with the Atacama Pathfinder EXperiment, in this work we report the detection of 42 transitions of HNCO in the hot molecular core/outflow G331.512-0.103 (hereafter G331). The spectral lines were observed in the frequency interval ∼160–355 GHz. By means of Local Thermodynamic Equilibrium analyses, applying the rotational diagram method, we studied the excitation conditions of HNCO. The excitation temperature and column density are estimated to be Tex= 58.8 ± 2.7 K and N = (3.7 ± 0.5) × 1015 cm−2, considering beam dilution effects. The derived relative abundance is between (3.8 ± 0.5) × 10−9 and (1.4 ± 0.2) × 10−8. In comparison with other hot molecular cores, our column densities and abundances are in agreement. An update of the internal partition functions of the four CHNO isomers: HNCO; cyanic acid, HOCN; fulminic acid, HCNO; and isofulminic acid, HONC is provided. We also used the astrochemical code NAUTILUS to model and discuss HNCO abundances. The simulations could reproduce the abundances with a simple zero-dimensional model at a temperature of 60 K and for a chemical age of ∼105 yr, which is larger than the estimated dynamical age for G331. This result could suggest the need for a more robust model and even the revision of chemical reactions associated with HNCO.Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPQ) 141714/2016-6Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES) 001Comision Nacional de Investigacion Cientifica y Tecnologica (CONICYT) Basal AFB-170002Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) 2014/22095-6Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPQ) 150465/2019-0European Union'sHorizon 2020 research and innovation program under the Marie Sklodowska-Curie grant 872081Spanish National Research, Development, and Innovation plan (RDI plan) PID2019-104002GB-C21Consejeria de Conocimiento, Investigacion y UniversidadJunta de AndaluciaEuropean Commission SOMM17/6105/UGRMinisterio de Ciencia, Innovacion y Universidades COOPB20364Centro de Estudios Avanzados en Fisica, Matematicas y Computacion (CEAFMC) of the University of Huelv

Portable multispectral imaging system based on Raspberry Pi

Purpose In this work, the authors aim to present a compact low-cost and portable spectral imaging system for general purposes. The developed system provides information that can be used for a fast in situ identification and classification of samples based on the analysis of captured images. The connectivity of the instrument allows a deeper analysis of the images in an external computer. Design/methodology/approach The wavelength selection of the system is carried out by light multiplexing through a light-emitting diode panel where eight wavelengths covering the spectrum from ultraviolet (UV) to near-infrared region (NIR) have been included. The image sensor used is a red green blue – infrared (RGB-IR) micro-camera controlled by a Raspberry Pi board where a basic image processing algorithm has been programmed. It allows the visualization in an integrated display of the reflectance and the histogram of the images at each wavelength, including UV and NIRs. Findings The prototype has been tested by analyzing several samples in a variety of applications such as detection of damaged, over-ripe and sprayed fruit, classification of different type of plastic materials and determination of properties of water. Originality/value The designed system presents some advantages as being non-expensive and portable in comparison to other multispectral imaging systems. The low-cost and size of the camera module connected to the Raspberry Pi provides a compact instrument for general purposes.Project CTQ2013-44545-R from the Ministry of Economy and Competitiveness (Spain)Junta de Andalucía (Proyecto de Excelencia P10-FQM-5974)European Regional Development Funds (ERDF

An algebraic alternative for the accurate simulation of CO2 Raman spectra

We present an accurate simulation of the Raman spectrum of the carbon dioxide molecule in the 1150–1500 cm−1 spectral range, comparing the results obtained using the three polyad schemes found in the literature of this molecule. The description of the molecule with the algebraic U1(2) × U(3) × U2(2) local model encompasses both stretching and bending degrees of freedom. A detailed analysis of the Hamiltonian interactions for the three polyad schemes provides fittings with root mean square deviations in the range 0.14–0.20 cm−1, involving 19 parameters taking into account the 178 experimental term energies found in the literature. Using a limited subset of 9 experimental transitionmoments, we optimize 5 partial derivatives of the mean polarizability and simulate the Raman spectrum of CO2 for the three polyad schemes. Comparing the calculated results with the experimental spectrum, we obtain an overall good agreement for the three polyads. However, an inspection in detail of the spectrum seems to show a slight preference for polyad P212 albeit not due to the interaction characterizing the polyad but due to anharmonic effects and energy distribution. Finally, we assess the effect of the Fermi resonance over CO2 Raman line intensities.Centro de Estudios Avanzados de Física, Matemática y Computación. Universidad de Huelva, Grant/Award Number: FEDER/MINECO UNHU-15CE-28; CMST COST action, Grant/Award Number: CM1405 MOLIM; Consejería de Conocimiento. Investigación y Universidad, Junta de Andalucía and European Regional Development Fund, Grant/Award Number: SOMM17/6105/UGR; Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México, Grant/Award Number: IN-22701

General Purpose Transistor Characterized as Dosimetry Sensor of Proton Beams

This research has been partially funded by Junta de Andalucía (Spain), project numbers PI-0505-2017 FEDER/Junta de Andalucía-Consejería de Economía y Conocimiento Project B-TIC-468- UGR18; Ministerio de Ciencia e Innovación, Proyecto del Plan Nacional I + D: PID2019-104888 GB-I00 and Proyectos I + D + i Junta de Andalucía 2018: P18-RT-3237. This work has been also conducted in the framework of European Union H2020 ELICSIR project (grant No. 857558).A commercial pMOS transistor (MOSFET), 3N163 from Vishay (USA), has been character- ized as a low-energy proton beam dosimeter. The top of the samples’ housing has been removed to guarantee that protons reached the sensitive area, that is, the silicon die. Irradiations took place at the National Accelerator Centre (Seville, Spain). During irradiations, the transistors were biased to improve the sensitivity, and the silicon temperature was monitored activating the parasitic diode of the MOSFET. Bias voltages of 0, 1, 5, and 10 V were applied to four sets of three transistors, obtaining an averaged sensitivity that was linearly dependent on this voltage. In addition, the short-fading effect was studied, and the uncertainty of this effect was obtained. The bias voltage that provided an acceptable sensitivity, (11.4 ± 0.9) mV/Gy, minimizing the uncertainty due to the fading effect (−0.09 ± 0.11) Gy was 1 V for a total absorbed dose of 40 Gy. Therefore, this off-the-shelf electronic device presents promising characteristics as a dosimeter sensor for proton beams.Junta de Andalucia B-TIC-468-UGR18Ministry of Science and Innovation, Spain (MICINN) 2018: P18-RT-3237European Commission PI-0505-2017 FEDERJunta de Andalucia-Consejeria de Economia y Conocimiento ProjectPID2019-104888 GB-I00European Union H2020 ELICSIR project 85755

Gene Replacement and Fluorescent Labeling to Study the Functional Role of Exopolysaccharides in Bifidobacterium animalis subsp. lactis

An extracellular layer of exopolysaccharides (EPS) covers the surface of some Bifidobacterium animalis subsp. lactis strains, which could be of relevance for its probiotic performance. In order to understand the functional characteristics of B. animalis subsp. lactis, two isogenic strains that differ in their EPS-producing phenotype, due to a single mutation in the gene Balat_1410, were studied. By means of a double crossover recombination strategy, successfully used for the first time in bifidobacteria, Balat_1410 in the type strain B. animalis subsp. lactis DSM10140 was replaced by a mutated gene containing a non-synonymous mutation previously associated with the appearance of a mucoid-ropy phenotype. Nuclear magnetic resonance and SEC-MALS analyses showed that the novel strain harboring the mutation acquired a ropy phenotype, due to the production of a high molecular weight (HMW)-EPS that is not produced in the wild-type strain. Fluorescence labeling of both strains with two fluorescent proteins, m-Cherry and Green Fluorescent Protein, was achieved by expressing the corresponding genes under the control of a native selected promoter (the elongation factor Tu promoter). Remarkably, qualitative and quantitative fluorescence analyses demonstrated that the ropy strain displays a lower capability to adhere to human intestinal epithelial cells. In addition, the presence of the HMW-EPS reduced the capability of the producing strain to form biofilms upon three different abiotic surfaces. This work also highlights the fact that different EPS confer variable functional characteristics to the bifidobacterial surface, which may be relevant for the performance of B. animalis subsp. lactis as a probiotic. The construction of molecular tools allowing the functional characterization of surface structures in next generation probiotics is still a challenging issue that deserves further attention, given the relevant role that such molecules must play in the interaction with the host.España, MINECO AGL2015-64901-R. NC-

Impact of nonconvergence and various approximations of the partition function on the molecular column densities in the interstellar medium

We emphasize that the completeness of the partition function, that is, the use of a converged partition function at the typical temperature range of the survey, is very important to decrease the uncertainty on this quantity and thus to derive reliable interstellar molecular densities. In that context, we show how the use of different approximations for the rovibrational partition function together with some interpolation and/or extrapolation procedures may affect the estimate of the interstellar molecular column density. For that purpose, we apply the partition function calculations to astronomical observations performed with the IRAM-30m telescope towards the NGC 7538–IRS1 source of two N-bearing molecules: isocyanic acid (HNCO, a quasilinear molecule) and methyl cyanide (CH3CN, a symmetric top molecule). The case of methyl formate (HCOOCH3), which is an asymmetric top O-bearing molecule containing an internal rotor is also discussed. Our analysis shows that the use of different partition function approximations leads to relative differences in the resulting column densities in the range 9–43%. Thus, we expect this work to be relevant for surveys of sources with temperatures higher than 300K and to observations in the infrared.This work is partly supported by CMST COST Action CM1401 Our Astro-Chemical History and CMST COST Action CM1405 MOLIM. The work of C.F. is supported by the French National Research Agency in the framework of the Investissements d’Avenir program (ANR-15- IDEX-02), through the funding of the “Origin of Life” project of the Université Grenoble-Alpes. C.C. and C.F. acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme, for the Project “The Dawn of Organic Chemistry” (DOC), grant agreement No 741002. I.K. would like to thank the French programme of Chimie Interstellaire PCMI. C.F. and D.F. acknowledge support from the Italian Ministry of Education, Universities and Research, project SIR (RBSI14ZRHR). E.A.B. acknowledges support from NSF (AST-1514670) and NASA (NNX16AB48G). M.C. acknowledges the financial support from FIS2014-53448-C2-2-P (MINECO, Spain), from the Centro de Estudios Avanzados de Física, Matemáticas y Computación (CEAFMC) of the University of Huelva and from the Consejería de Conocimiento, Investigación y Universidad, Junta de Andalucía and European Regional Development Fund (ERDF), ref. SOMM17/6105/UGR

Non-Invasive Oxygen Determination in Intelligent Packaging Using a Smartphone

Here, we present a technique for the determination of the gaseous oxygen concentration 2 inside packed food. It is based on the use of a luminescent membrane sensitive to O2 that is optically excited and read by a smartphone. The flash of the smartphone along with an optical filter is used as the light source for the optical stimulation of the membrane. The luminescence generated, which is quenched by the surrounding gaseous oxygen, is registered by the rear camera of the same device. The response parameter is defined by combining the registered intensities at two different wavelength ranges corresponding to the emission and the absorption peaks of the sensitive membrane. Thanks to this novel response parameter, the sensitivity is increased and, more importantly, the thermal dependence of the membrane is significantly reduced. This approach allows the use of a luminescent O2-sensitive membrane for intelligent packaging with no need of any associated electronics for its excitation and reading. This means that an oxygen sensor is developed, where a luminescent compound acts as an indicator, therefore combining the advantages of both schemes, that is, the simplicity and reduced cost of indicators with the high sensitivity and accuracy of selective sensors.This work was supported by the Spanish Ministry of Economics and Competivity through the Project CTQ2016-78754-C2-1-R. The work P. Escobedo Araque was supported by the Spanish Ministry of Education, Culture and Sport under Grant FPU13/05032. The work of I. Pérez de Vargas-Sansalvador was supported in part by the European Union’s Horizon 2020 Research and Innovation Program (Multisens) under Grant 706303, in part by the Talentia Postdoc Program launched by the Andalusian Knowledge Agency, in part by the European Union’s Seventh Framework Program, in part by the Marie Skłodowska-Curie actions (COFUND) under Grant 267226, and in part by the Ministry of Economy, Innovation, Science and Employment of the Junta de Andalucía

Batteryless NFC dosimeter tag for ionizing radiation based on commercial MOSFET

This paper reports the development, evaluation and validation of DosiTag, a dosimetric platform based on Near Field Communication (NFC) technology. The designed system comprises two main parts: a passive NFC sensing tag as the dosimeter unit, which includes a commercial P-channel MOSFET transistor as radiation sensor; and an NFC-enabled smartphone running a custom-developed application as the reader unit. Additionally, a cloud service based on the messaging protocol Message Queue Telemetry Transport (MQTT) has been implemented using a broker/client architecture to allow the storage and classification of the patient’s data. The dosimeter tag was designed using commercial low-power integrated circuits (ICs) and it can operate without any external power supply or battery, being supplied by the smartphone through the radio frequency (RF) energy harvested from the NFC link. The radiation dose is measured through the increase of the DMOS transistor source voltage using the smartphone as the reader unit. Two tag prototypes have been characterized with a 6 MV photon beam and radiation doses up to 57 Gy and 42 Gy, respectively. The achieved average sensitivity is (4.37 ± 0.04) mV/ Gy with a resolution of 2 cGy, which goes beyond the state-of-the-art of previous NFC dosimeters and places DosiTag as a low-cost promising electronic platform for dose control in radiotherapy treatments.Junta de Andalucía (Spain), projects numbers PI-0505–2017 FEDER/Junta de Andalucía- Consejería de Economía y Conocimiento Project B-TIC-468-UGR18Proyecto del Plan Nacional I + D: PID2019–104888GB-I00 and Proyectos I + D + i Junta de Andalucía 2018: P18-RT-3237H2020 ELICSIR project (grant No. 857558)Grant IJC2020-043307-I funded by MCIN/AEI/ 10.13039/501100011033European Union NextGenerationEU/ PRT

The underlying process of early ecological and genetic differentiation in a facultative mutualistic Sinorhizobium meliloti population

The question of how genotypic and ecological units arise and spread in natural microbial populations remains controversial in the field of evolutionary biology. Here, we investigated the early stages of ecological and genetic differentiation in a highly clonal sympatric Sinorhizobium meliloti population. Whole-genome sequencing revealed that a large DNA region of the symbiotic plasmid pSymB was replaced in some isolates with a similar synteny block carrying densely clustered SNPs and displaying gene acquisition and loss. Two different versions of this genomic island of differentiation (GID) generated by multiple genetic exchanges over time appear to have arisen recently, through recombination in a particular clade within this population. In addition, these isolates display resistance to phages from the same geographic region, probably due to the modification of surface components by the acquired genes. Our results suggest that an underlying process of early ecological and genetic differentiation in S. meliloti is primarily triggered by acquisition of genes that confer resistance to soil phages within particular large genomic DNA regions prone to recombination.España, Ministerio de Economía y Competitividad BIO 2014-51953-