| 1. |
- Taylor, M. J., et al.
(författare)
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Raman investigations of indium iodide complexes : evidence for the In2I7- ion
- 2000
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Ingår i: Journal of Raman Spectroscopy. - 0377-0486 .- 1097-4555. ; 31:6, s. 465-468
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Tidskriftsartikel (refereegranskat)abstract
- Raman spectra of some indium iodide complexes were studied, including alpha- and beta-InI3 and In2I4. InI3 with KI yields K+InI4-. With CsI the spectra reveal, in addition to Cs+InI4-, the complex anion In2I7- in the solid phase CsI:2InI(3), This structure consists of InI3 groups with a linking In-I-in bridge which appears to be linear. The vibrational spectra were calculated for the dimeric In2I6 molecule at the HF, B3LYP and MP2 levels, but the structure turned out to be unstable when such calculations were attempted for In2I7-.
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| 2. |
- Frost, Ray L., et al.
(författare)
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Raman spectroscopy at temperatures between 298 and 423 K and at 77 K of kaolinites intercalated with formamide
- 1998
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Ingår i: Journal of Raman Spectroscopy. - 0377-0486 .- 1097-4555. ; 29:12, s. 1065-1069
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Tidskriftsartikel (refereegranskat)abstract
- Raman spectra of kaolinite and of the formamide-intercalated kaolinite were obtained at both 298 and 77 K using a Raman microprobe equipped with a thermal stage. Upon cooling to 77 K, the band attributed to the inner hydroxyl shifts by 5 cm-1 to lower wavenumbers and the bands assigned to the inner surface hydroxyls move to higher wavenumbers. Upon intercalation of the kaolinite with formamide, an additional Raman band attributed to the formation of a hydrogen-bonded complex between the inner surface hydroxyls and the carbonyl group of the formamide is observed at 3627 cm-1 at 298 K and at 3631 cm-1 at 77 K. Raman spectra of the deintercalation of the formamide-intercalated kaolinite are obtained by using the thermal stage to heat the intercalated kaolinite in situ. A decrease in intensity of the bands formed through intercalation and at the same time an increase in intensity of the inner surface hydroxyl bands are observed. A loss of intensity of the low-wavenumber region of the formamide-intercalated kaolinite is also observed.
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| 3. |
- Afzelius, Mikael, et al.
(författare)
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Precision of single-shot dual-broadband rotational CARS thermometry with single-mode and multi-mode Nd : YAG lasers
- 2003
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 34:12, s. 940-945
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Konferensbidrag (refereegranskat)abstract
- The precision of single-shot coherent anti-Stokes Raman spectroscopy (CARS) thermometry is an important characteristic for the application of CARS in various combustion devices such as internal combustion engines. It is generally assumed that the precision of CARS is directly related to the spectral noise of the interacting laser fields, and previous studies have presented a theoretical model describing the behaviour of the noise as a function of various experimental parameters. In this work, the aim was to test the results predicted by the previously developed model for dual-broadband rotational CARS. We studied the precision of evaluated temperatures in pure nitrogen under different experimental conditions, namely the dependence of precision on the gas pressure and on the linewidth of the narrowband laser (the Nd: YAG laser). It was demonstrated that our experiments reproduce the main features of the model, and that a single-mode Nd: YAG laser leads to better precision than a multi-mode Nd: YAG laser for dual-broadband rotational CARS thermometry. Copyright (C) 2003 John Wiley Sons, Ltd.
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| 4. |
- Ali, Hassan, et al.
(författare)
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Insight into thermally induced solid-state polymorphic transformation of sulfathiazole using simultaneous in situ Raman spectroscopy and differential scanning calorimetry
- 2009
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 40:8, s. 887-892
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Tidskriftsartikel (refereegranskat)abstract
- Pharmaceutical solids exposed to thermal stress during manufacturing processes undergo various phase transformations in bulk drug substances or excipients, resulting in altered dosage form performance. Due to its relatively rapid spectral acquisition rate, as well as the possibility of incorporation into in-line monitoring, Raman spectroscopy is ideally suited to monitoring the transformation between different solid-state forms. In this study, we demonstrate that the transition temperature for polymorphs can be estimated from the transformation profiles obtained from real-time, in situ, simultaneous Raman spectroscopic, and differential scanning calorimetric data. Using this method, we have estimated the transition temperature of the solid-state transformation of the enantiotropically related sulfathiazole polymorphs III and I. These results suggest that this method is a useful approach to determine transition temperatures in systems that are not amenable to accessing other methods
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| 5. |
- Ali, Hassan, et al.
(författare)
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Vibrational spectroscopic study of budesonide
- 2007
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 38:7, s. 903-908
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Tidskriftsartikel (refereegranskat)abstract
- The Raman spectrum of budesonide is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31 G* basis set and vibrational wavenumbers predicted on a quasi-harmonic approximation. Comparison with previously published infrared data has explained several spectral features, and the relative band intensities in the C=O and C=C stretching regions are interpreted. The results from this study provide data that can be used for the preparative process monitoring of budesonide, an important steroidal pharmaceutical in various dosage forms, and its interaction with excipients and other components
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| 6. |
- Bohlin, Alexis, et al.
(författare)
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Improvement of rotational CARS thermometry in fuel-rich hydrocarbon flames by inclusion of N-2-H-2 Raman line widths
- 2009
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Ingår i: Journal Of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 40:7, s. 788-794
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Konferensbidrag (refereegranskat)abstract
- In rotational coherent anti-Stokes Raman spectroscopy (CARS) thermometry applied to air-fed flames, the temperature sensitivity mainly depends on the intensity distribution of the nitrogen spectral lines. Temperatures are estimated by numerical fitting of theoretical spectra to experimental ones, and one uncertainty in the calculation of theoretical CARS spectra for specific flame conditions is the accuracy in utilized line-broadening coefficients. In a previous article, self-broadened N-2-N-2 line widths were considered in the spectral calculations as well as those of N-2-CO, N-2-CO2, N-2-H2O, and N-2-O-2- In the present article, we also include N-2-H-2 line widths calculated from a newly developed model, and it is shown that the evaluated temperature from flame spectra increases with increasing mole fractions of hydrogen. For example, in a very rich flame at Phi = 2.5, the use of available line-width data for all major species gives a temperature raise of 72 K at a temperature of similar to 1700 K, in comparison with using self-broadened N-2-N-2 line widths only. Half of this temperature raise is related to the inclusion of N-2-H-2 line widths. This article emphasizes the importance of using adequate line-broadening models for rotational CARS thermometry in flames. Copyright (C) 2009 John Wiley & Sons, Ltd.
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| 7. |
- Bohlin, Alexis, et al.
(författare)
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On the sensitivity of rotational CARS N-2 thermometry to the Herman-Wallis factor
- 2011
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 1097-4555 .- 0377-0486. ; 42:10, s. 1843-1847
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Tidskriftsartikel (refereegranskat)abstract
- Purely rotational spectral signals of coherent anti-Stokes Raman scattering (CARS) from nitrogen molecules are studied as a function of the vibration-rotation interaction that weakens the rigid rotor approximation under which the dominant terms of the Raman cross section are calculated. The effect of the vibration-rotation interaction is quantified by means of the Herman-Wallis (HW) factor, and different approaches to its determination are evaluated in terms of their relative contribution to the CARS intensity and thermometric measurements made in a fuel-rich hydrocarbon flame. Known HW factors are contrasted with more complete expressions of recent derivation, and it is found that relative line strength adjustments amount to about a few percent. Such differences result in temperature corrections of less than 1%. This value should be considered for the definition of the ideal thermometric accuracy of the technique but it is of minor importance in comparison with other sources of uncertainty (e. g. Raman line widths) that emerge from the complexity typical of reactive gas mixtures. Copyright (C) 2011 John Wiley & Sons, Ltd.
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| 8. |
- Bohlin, Alexis, et al.
(författare)
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On the sensitivity of rotational O2 CARS thermometry to the Herman-Wallis factor
- 2012
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 1097-4555 .- 0377-0486. ; 43:5, s. 599-603
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Tidskriftsartikel (refereegranskat)abstract
- Contributions of vibrationrotation interaction to line intensities of pure rotational coherent anti-Stokes Raman scattering (CARS) of oxygen are here considered in the perspective of what was remarked by us recently for nitrogen. The interaction is conventionally evaluated by means of the so-called HermanWallis (HW) factor, the need of which is conceptually clear but the theoretical expression is debatable, as shown in the literature of this field. In this work, the various solutions for the anisotropic HW factor of pure rotational Raman transitions are compared in light of the implications for the corresponding CARS spectral line intensities. The results show that neglecting the use of HW factors in rotational N2 and O2 CARS thermometry leads to systematic overestimation of temperatures; on the order of 1.5% in the temperature range 300-2100K in comparison with the use of the most plausible HW factors. The results also suggest that, in general, oxygen is more sensitive than nitrogen to the HW correction, and in particular, different S-branch HW expressions for oxygen are responsible for thermometric uncertainties between 0.5% and 1% at flame temperatures. Copyright (c) 2012 John Wiley & Sons, Ltd.
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| 9. |
- Bohlin, Alexis, et al.
(författare)
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Validation of a rotational coherent anti-Stokes Raman scattering model for N2O at temperatures from 295K to 796K
- 2012
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 1097-4555 .- 0377-0486. ; 43:5, s. 604-610
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Tidskriftsartikel (refereegranskat)abstract
- Pure rotational coherent anti-Stokes Raman scattering (CARS) spectra of N2O was recorded in a series of temperature calibrated cell measurements in the region 295-796K. A theoretical rotational CARS code for N2O was implemented and temperature analysis was performed by fitting the modeled theoretical spectra to the experimental spectra. Excellent agreement between the experimental and modeled spectra was obtained and the thermometric accuracy for the measurements was evaluated to be better than 1%. Also, rotational N2 CARS spectra were recorded at the same measurement conditions and the temperature analysis performed on these spectra resulted in the same accuracy. The peak signal strength was found to be similar to 5 times stronger for N2O than for N2 at ambient temperature and pressure. The temperature precision was evaluated to a relative standard deviation of 2.0%-2.7% in the studied temperature range, about half of the values for N2, which is attributed to the larger number of spectral lines for N2O. Rotational N2O CARS thermometry show great potential, because of a high Raman cross-section and large number of populated rotational states at any temperature. Copyright (c) 2012 John Wiley & Sons, Ltd.
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| 10. |
- Brackmann, Christian, 1973, et al.
(författare)
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CARS microscopy of lipid stores in yeast: the impact of nutritional state and genetic background
- 2009
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 40:7, s. 748-756
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Tidskriftsartikel (refereegranskat)abstract
- We have developed a protocol for sub-micrometer resolved and chemically specific imaging of lipid storage in vivo employing coherent anti-Stokes Raman scattering (CARS) microscopy of one of the most important model organisms Saccharomyces cerevisiae - the yeast cell. By probing the carbon-hydrogen vibration using the nonlinear process of CARS, lipid droplets in the yeast cells clearly appear, as confirmed by comparative studies on relevant labeled organelles using two-photon fluorescence microscopy. From the images, unique quantitative data can be deduced with high three-dimensional resolution, such as the volume, shape, number, and intracellular location of the neutral lipid stores. We exemplify the strength and usability of the method for two cases: the impact on lipid storage of the nutritional condition (starvation and type of carbon source available) as well as of genetic modification of two fundamental metabolic regulation pathways involving carbohydrate and lipid storage (BCY1 and DGA1, LRO1, ARE1/2 deletions), respectively. While the impact of carbon source on the total cellular lipid volume was minimal, long-term starvation induces a significant accumulation of lipid droplets. We also confirm that the lipid-storage-deficient mutant is indeed unable to synthesize lipid droplets, and that the inability of the bcy1-mutant to store carbohydrates is compensated by a two-fold increase in stored neutral lipids. We note that there is a significant cell-to-cell variability in neutral lipid storage in general, i.e. that there is a correspondence to the noise found for gene expression also in lipidomics. Copyright (C) 2009 John Wiley & Sons, Ltd.
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