scholarly journals OH defect contents in quartz in a granitic system at 1–5 kbar

2019 ◽  
Vol 174 (12) ◽  
Author(s):  
Alexander Potrafke ◽  
Roland Stalder ◽  
Burkhard C. Schmidt ◽  
Thomas Ludwig
Keyword(s):  
Secondary Ion Mass Spectrometry ◽  
Chemical System ◽  
Absorption Feature ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Data Set ◽  
Piston Cylinder ◽  
Oh Defect ◽  
Pressure Interval ◽  
Water Saturated

Abstract Quartz is able to incorporate trace elements (e.g., H, Li, Al, B) depending on the formation conditions (P, T, and chemical system). Consequently, quartz can be used as a tracer for petrogenetic information of silicic plutonic bodies. In this experimental study, we provide the first data set on the OH defect incorporation in quartz from granites over a pressure/temperature range realistic for the emplacement of granitic melts in the upper crust. Piston cylinder and internally heated pressure vessel synthesis experiments were performed in a water-saturated granitic system at 1–5 kbar and 700–950 °C. Crystals from successful runs were analysed by secondary ion mass spectrometry (SIMS) and Fourier transform infrared (FTIR) spectroscopy, and their homogeneity was verified by FTIR imaging. IR absorption bands can be assigned to specific OH defects and analysed qualitatively and quantitatively and reveal that (1) the AlOH band triplet at 3310, 3378 and 3430 cm−1 is the dominating absorption feature in all spectra, (2) no simple trend of total OH defect incorporation with pressure can be observed, (3) the LiOH defect band at 3470–3480 cm−1 increases strongly in a narrow pressure interval from 4 kbar (220 µg/g H2O) to 4.5 kbar (500 µg/g H2O), and declines equally strong towards 5 kbar (180 µg/g H2O). Proton incorporation is charge balanced according to the equation H+ + A+ + P5+ = M3+ + B3+, with A+ = alkali ions and M3+ = trivalent metal ions.

scholarly journals An approach to retrieve information on the carbonyl fluoride (COF<sub>2</sub>) vertical distributions above Jungfraujoch by FTIR multi-spectrum multi-window fitting

2009 ◽  
Vol 9 (1) ◽  
pp. 3167-3205
Author(s):  
P. Duchatelet ◽  
E. Mahieu ◽  
R. Ruhnke ◽  
W. Feng ◽  
M. Chipperfield ◽  
...  
Keyword(s):  
Time Series ◽  
Fourier Transform ◽  
Linear Trend ◽  
Lower Boundary ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Data Set ◽  
Fitting Procedure ◽  
Significant Bias ◽  
Carbonyl Fluoride

Abstract. We present an original multi-spectrum fitting procedure to retrieve volume mixing ratio (VMR) profiles of carbonyl fluoride (COF2) from ground-based high resolution Fourier transform infrared (FTIR) solar spectra. The multi-spectrum approach consists of simultaneously combining, during the retrievals, all spectra recorded consecutively during the same day and with the same resolution. Solar observations analyzed in this study with the SFIT-2 v3.91 fitting algorithm correspond to more than 2900 spectra recorded between January 2000 and December 2007 at high zenith angles, with a Fourier Transform Spectrometer operated at the high-altitude International Scientific Station of the Jungfraujoch (ISSJ, 46.5° N latitude, 8.0° E longitude, 3580 m altitude), Switzerland. The goal of the retrieval strategy described here is to provide information about the vertical distribution of carbonyl fluoride. The microwindows used are located in the ν1 or in the ν4 COF2 infrared (IR) absorption bands. Averaging kernel and eigenvector analysis indicates that our FTIR retrieval is sensitive to COF2 inversion between 17 and 30 km, with the major contribution to the retrieved information always coming from the measurement. Moreover, there was no significant bias between COF2 partial columns, total columns or VMR profiles retrieved from the two bands. For each wavenumber region, a complete error budget including all identified sources has been carefully established. In addition, comparisons of FTIR COF2 17–30 km partial columns with KASIMA and SLIMCAT 3-D CTMs are also presented. If we do not notice any significant bias between FTIR and SLIMCAT time series, KASIMA COF2 17–30 km partial columns are lower of around 25%, probably due to incorrect lower boundary conditions. For each times series, linear trend estimation for the 2000–2007 time period as well as a seasonal variation study are also performed and critically discussed. We further demonstrate that all time series are able to reproduce the COF2 seasonal cycle, which main seasonal characteristics deduced from each data set agree quite well.

scholarly journals An approach to retrieve information on the carbonyl fluoride (COF<sub>2</sub>) vertical distributions above Jungfraujoch by FTIR multi-spectrum multi-window fitting

2009 ◽  
Vol 9 (22) ◽  
pp. 9027-9042 ◽  
Author(s):  
P. Duchatelet ◽  
E. Mahieu ◽  
R. Ruhnke ◽  
W. Feng ◽  
M. Chipperfield ◽  
...  
Keyword(s):  
Time Series ◽  
Fourier Transform ◽  
Linear Trend ◽  
Meteorological Data ◽  
Lower Boundary ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Data Set ◽  
Significant Bias ◽  
Carbonyl Fluoride

Abstract. We present an original multi-spectrum fitting procedure to retrieve volume mixing ratio (VMR) profiles of carbonyl fluoride (COF2) from ground-based high resolution Fourier transform infrared (FTIR) solar spectra. The multi-spectrum approach consists of simultaneously combining, during the retrievals, all spectra recorded consecutively during the same day and with the same resolution. Solar observations analyzed in this study with the SFIT-2 v3.91 fitting algorithm correspond to more than 2900 spectra recorded between January 2000 and December 2007 at high zenith angles, with a Fourier Transform Spectrometer operated at the high-altitude International Scientific Station of the Jungfraujoch (ISSJ, 46.5° N latitude, 8.0° E longitude, 3580 m altitude), Switzerland. The goal of the retrieval strategy described here is to provide information about the vertical distribution of carbonyl fluoride. The microwindows used are located in the ν4 or in the ν4 COF2 infrared (IR) absorption bands. Averaging kernel and eigenvector analysis indicates that our FTIR retrieval is sensitive to COF2 inversion between 17 and 30 km, with the major contribution to the retrieved information always coming from the measurement. Moreover, there was no significant bias between COF2 partial columns, total columns or VMR profiles retrieved from the two bands. For each wavenumber region, a complete error budget including all identified sources has been carefully established. In addition, comparisons of FTIR COF2 17–30 km partial columns with KASIMA and SLIMCAT 3-D CTMs are also presented. If we do not notice any significant bias between FTIR and SLIMCAT time series, KASIMA COF2 17–30 km partial columns are lower of around 25%, probably due to incorrect lower boundary conditions. For each times series, linear trend estimation for the 2000–2007 time period as well as a seasonal variation study are also performed and critically discussed. For FTIR and KASIMA time series, very low COF2 growth rates (0.4±0.2%/year and 0.3±0.2%/year, respectively) have been derived. However, the SLIMCAT data set gives a slight negative trend (−0.5±0.2%/year), probably ascribable to discontinuities in the meteorological data used by this model. We further demonstrate that all time series are able to reproduce the COF2 seasonal cycle, which main seasonal characteristics deduced from each data set agree quite well.

Nevirapine Pharmaceutical Cocrystal: Design, Development and Formulation

2019 ◽  
Vol 9 (3) ◽  
pp. 240-247
Author(s):  
Prabhakar Panzade ◽  
Priyanka Somani ◽  
Pavan Rathi
Keyword(s):  
Dosage Form ◽  
In Vitro Dissolution ◽  
Soluble Form ◽  
Ir Absorption ◽  
Stoichiometric Ratio ◽  
Design Development ◽  
Formulation Development ◽  
Scanning Calorimetry ◽  
Absorption Bands ◽  
Pharmaceutical Cocrystal

Background and Objective: The top approach to deliver poorly soluble drugs is the use of a highly soluble form. The present study was conducted to enhance the solubility and dissolution of a poorly aqueous soluble drug nevirapine via a pharmaceutical cocrystal. Another objective of the study was to check the potential of the nevirapine cocrystal in the dosage form. Methods: A neat and liquid assisted grinding method was employed to prepare nevirapine cocrystals in a 1:1 and 1:2 stoichiometric ratio of drug:coformer by screening various coformers. The prepared cocrystals were preliminary investigated for melting point and saturation solubility. The selected cocrystal was further confirmed by Infrared Spectroscopy (IR), Differential Scanning Calorimetry (DSC), and Xray Powder Diffraction (XRPD). Further, the cocrystal was subjected to in vitro dissolution study and formulation development. Results: The cocrystal of Nevirapine (NVP) with Para-Amino Benzoic Acid (PABA) coformer prepared by neat grinding in 1:2 ratio exhibited greater solubility. The shifts in IR absorption bands, alterations in DSC thermogram, and distinct XRPD pattern showed the formation of the NVP-PABA cocrystal. Dissolution of NVP-PABA cocrystal enhanced by 38% in 0.1N HCl. Immediate release tablets of NVP-PABA cocrystal exhibited better drug release and less disintegration time. Conclusion: A remarkable increase in the solubility and dissolution of NVP was obtained through the cocrystal with PABA. The cocrystal also showed great potential in the dosage form which may provide future direction for other drugs.

scholarly journals Text Mining of Hazard and Operability Analysis Reports Based on Active Learning

Processes ◽  
2021 ◽  
Vol 9 (7) ◽  
pp. 1178
Author(s):  
Zhenhua Wang ◽  
Beike Zhang ◽  
Dong Gao
Keyword(s):  
Active Learning ◽  
Named Entity Recognition ◽  
Entity Recognition ◽  
Chemical System ◽  
Chemical Safety ◽  
High Quality ◽  
Data Set ◽  
Final Model ◽  
Named Entity ◽  
Sampling Algorithms

In the field of chemical safety, a named entity recognition (NER) model based on deep learning can mine valuable information from hazard and operability analysis (HAZOP) text, which can guide experts to carry out a new round of HAZOP analysis, help practitioners optimize the hidden dangers in the system, and be of great significance to improve the safety of the whole chemical system. However, due to the standardization and professionalism of chemical safety analysis text, it is difficult to improve the performance of traditional models. To solve this problem, in this study, an improved method based on active learning is proposed, and three novel sampling algorithms are designed, Variation of Token Entropy (VTE), HAZOP Confusion Entropy (HCE) and Amplification of Least Confidence (ALC), which improve the ability of the model to understand HAZOP text. In this method, a part of data is used to establish the initial model. The sampling algorithm is then used to select high-quality samples from the data set. Finally, these high-quality samples are used to retrain the whole model to obtain the final model. The experimental results show that the performance of the VTE, HCE, and ALC algorithms are better than that of random sampling algorithms. In addition, compared with other methods, the performance of the traditional model is improved effectively by the method proposed in this paper, which proves that the method is reliable and advanced.

Intercomparison of Cloud Products based on S5P/TROPOMI Level 1b Data Version 1 and the updated Version 2

2021 ◽  
Author(s):  
Miriam Latsch ◽  
Andreas Richter ◽  
John P. Burrows ◽  
Thomas Wagner ◽  
Holger Sihler ◽  
...  
Keyword(s):  
Infrared Imaging ◽  
Recognition Algorithm ◽  
Cloud Fraction ◽  
Trace Gas ◽  
Oxygen Absorption ◽  
Data Sets ◽  
Absorption Bands ◽  
Data Set ◽  
Trace Species ◽  
Retrieval Scheme

&lt;p&gt;The first European Sentinel satellite for monitoring the composition of the Earth&amp;#8217;s atmosphere, the Sentinel 5 Precursor (S5p), carries the TROPOspheric Monitoring Instrument (TROPOMI) to map trace species of the global atmosphere at high spatial resolution. Retrievals of tropospheric trace gas columns from satellite measurements are strongly influenced by clouds. Thus, cloud retrieval algorithms were developed and implemented in the trace gas processing chain to consider this impact.&lt;/p&gt;&lt;p&gt;In this study, different cloud products available for NO&lt;sub&gt;2&lt;/sub&gt; retrievals based on the TROPOMI level 1b data version 1 and an updated TROPOMI level 1b test data set of version 2 (Diagnostic Data Set 2B, DDS2B) are analyzed. The data sets include a) the TROPOMI level 2 OCRA/ROCINN (Optical Cloud Recognition Algorithm/Retrieval of Cloud Information using Neural Networks) cloud products CRB (cloud as reflecting boundaries) and CAL (clouds as layers), b) the FRESCO (Fast Retrieval Scheme for Clouds from Oxygen absorption bands) cloud product,&amp;#160; c) the cloud fraction from the NO&lt;sub&gt;2&lt;/sub&gt; fitting window, d) the VIIRS (Visible Infrared Imaging Radiometer Suite) cloud product, and e) the MICRU (Mainz Iterative Cloud Retrieval Utilities) cloud fraction. The cloud products are compared with regard to cloud fraction, cloud height, cloud albedo/optical thickness, flagging and quality indicators in all 4 seasons. In particular, the differences of the cloud products under difficult situations such as snow or ice cover and sun glint are investigated.&lt;/p&gt;&lt;p&gt;We present results of a statistical analysis on a limited data set comparing cloud products from the current and the upcoming lv2 data versions and their approaches. The aim of this study is to better understand TROPOMI cloud products and their quantitative impacts on trace gas retrievals.&lt;/p&gt;

scholarly journals The Hubble PanCET program: Transit and Eclipse Spectroscopy of the Hot-Jupiter WASP-74b

2021 ◽  
Vol 162 (6) ◽  
pp. 271
Author(s):  
Guangwei Fu ◽  
Drake Deming ◽  
Erin May ◽  
Kevin Stevenson ◽  
David K. Sing ◽  
...  
Keyword(s):  
Rayleigh Scattering ◽  
Hubble Space Telescope ◽  
Absorption Feature ◽  
Spectral Library ◽  
Data Set ◽  
Space Telescope ◽  
Methane Absorption ◽  
James Webb Space Telescope ◽  
Hot Jupiter

Abstract Planets are like children with each one being unique and special. A better understanding of their collective properties requires a deeper understanding of each planet. Here we add the transit and eclipse spectra of hot-Jupiter WASP-74b into the ever growing data set of exoplanet atmosphere spectral library. With six transits and three eclipses using the Hubble Space Telescope and Spitzer Space Telescope (Spitzer), we present the most complete and precise atmospheric spectra of WASP-74b. We found no evidence for TiO/VO nor super-Rayleigh scattering reported in previous studies. The transit shows a muted water feature with strong Rayleigh scattering extending into the infrared. The eclipse shows a featureless blackbody-like WFC3/G141 spectrum and a weak methane absorption feature in the Spitzer 3.6 μm band. Future James Webb Space Telescope follow-up observations are needed to confirm these results.

scholarly journals Изотопные эффекты в спектрах комплексов с водородными связями. Ангармонические расчеты изотопологов комплекса [F(HF)-=SUB=-2-=/SUB=-]-=SUP=---=/SUP=-

2020 ◽  
Vol 128 (8) ◽  
pp. 1077
Author(s):  
В.П. Булычев ◽  
М.В. Бутурлимова ◽  
К.Г. Тохадзе
Keyword(s):  
Basis Set ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Spectral Parameters ◽  
Basis Set Superposition Error ◽  
Band Frequency ◽  
Normal Vibrations ◽  
K Meson ◽  
Anharmonic Interactions ◽  
Good Agreement

The frequencies and intensities of IR absorption bands of symmetric and asymmetric H-bonded complexes [FL1FL2F]- (L1, L2 = K-meson Ka, proton H, deuton D, and triton T) are calculated. The equilibrium configuration and potential energy and dipole moment surfaces of isotopologues [FL1FL2F]- were calculated by the MP2/6-311++G(3df,3pd) method with the basis set superposition error taken into account. The calculations of spectral parameters with allowance for anharmonic interactions of all vibrations were carried out using the second-order vibrational perturbation theory. Variation of Li and L2 masses in wide regions allowed significant changes in the forms of normal vibrations and values of anharmonic interaction constants upon isotopic substitution to be obtained. The trends in the changes of spectral parameters were determined upon transition from one symmetric isotopologue to another and upon transition from symmetric to asymmetric isotopologues. The D-F stretching band frequency predicted for [FHFDF]- is in good agreement with the experimental value. The assignment of this band was improved.

scholarly journals Local vibrational modes of vacancy-oxygen-related complexes at room temperature

2020 ◽  
Vol 56 (4) ◽  
pp. 480-487
Author(s):  
E. A. Tolkacheva ◽  
V. P. Markevich ◽  
L. I. Murin
Keyword(s):  
Absorption Band ◽  
Room Temperature ◽  
Clear Correlation ◽  
Ir Absorption ◽  
Oxygen Impurity ◽  
Interstitial Oxygen ◽  
Vibrational Modes ◽  
Oxygen Defect ◽  
Absorption Bands ◽  
Local Vibrational Modes

The isotopic content of natural silicon (28Si (92.23 %), 29Si (4.68 %) и 30Si (3.09 %)) affects noticeably the shape of IR absorption bands related to the oxygen impurity atoms. In the present work an attempt is undertaken to determine the positions of local vibrational modes (LVMs), related to quasimolecules 28Si16OS29Si and 28Si16OS30Si (OS – substitutional oxygen atom), for the absorption spectra measured at room temperature. An estimation of the isotopic shifts of corresponding modes is done by fitting the shape of the experimentally measured absorption band related to the vacancy–oxygen center in irradiated Si crystals. The LVM isotope shifts are found to be equal 2,2 ± 0.25 cm–1 for 28Si-16OS29Si and 4,3 ± 0,9 см–1 for 28Si-16OS30Si in relation to the basic band due to 28Si-16OS28Si, and the full width at half maximum of the A-center absorption band (28Si-16OS28Si) is 5,3 ± 0.25 cm–1. By means of infrared absorption spectroscopy a clear correlation between the disappearance of the divacancy (V2) in the temperature range 200–275 ºС and appearance of two absorption bands with their maxima at 825.8 and 839.2 cm–1 in irradiated oxygen-rich Si crystals is found. The band positioned at 825.8 cm–1 is assigned to a divacancy-oxygen defect V2O formed via an interaction of mobile V2 with interstitial oxygen (Oi ) atoms. The 839.2 cm–1 band is much more pronounced in neutron irradiated samples as compared to samples irradiated with electrons. We argue that it is related to a trivacancy–oxygen defect (V3O) formed via an interaction of mobile V3 with Oi atoms.

Magneto-Chemical Properties of Some New Ni and Co Rare-Earth Metal Tungstates

2007 ◽  
Vol 128 ◽  
pp. 207-212 ◽  
Author(s):  
Adam Worsztynowicz ◽  
Slawomir M. Kaczmarek ◽  
Elzbieta Tomaszewicz
Keyword(s):  
Rare Earth ◽  
Rare Earth Metal ◽  
Epr Spectroscopy ◽  
Chemical Properties ◽  
Earth Metal ◽  
Temperature Evolution ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Metal Tungstates

New d-electron and rare-earth metal tungstates (CoRE2W2O10; CoRE4W3O16; Co2RE2W3O14 and NiRE2W2O10) were studied by the IR and EPR spectroscopy methods. The IR absorption bands with their maxima can be assigned to the symmetric and asymmetric stretching modes of W-O bonds in the joint of WO6 octahedra and also to the oxygen double WOOW bridge bonds. The wide, unstructured EPR powder spectra of these compounds and their temperature evolution have been analyzed and interpreted.

Method for determining the formation constants of intermolecular H-bonding from IR spectroscopy data

2021 ◽  
pp. 55-58
Author(s):  
N.U. Mulloev ◽  
◽  
N.L. Lavrik ◽  
J.O. Yusypova ◽  
N.A. Majidov ◽  
...  
Keyword(s):  
Optical Density ◽  
Formation Constants ◽  
Butyl Alcohol ◽  
Proton Donor ◽  
Proton Acceptor ◽  
Ir Absorption ◽  
Visible Spectroscopy ◽  
Absorption Bands ◽  
Intermolecular Hydrogen Bonds ◽  
Uv Visible

An experimental method is proposed for determining the efficiency of the formation of intermolecular hydrogen bonds by determining the formation constant of the H-complex (K). The essence of the experiment to determine the value of K is that for one initial concentration of the proton donor, it is necessary to register the change in the optical density at the absorption wavelength of the monomers and the change in the optical density of the complexes of IR absorption bands at two concentrations of the proton acceptor. This approach was tested on the example of the interaction of butyl alcohol (proton donor) with 4-chloromethyl-1.3-dioxolane (proton acceptor). The obtained value of the equilibrium constant was 72.2 M-1. It is concluded that the proposed method for determining the value of K can be used not only in IR, but also in UV-visible spectroscopy.

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