for Journals by Title or ISSN
for Articles by Keywords
help
  Subjects -> CHEMISTRY (Total: 871 journals)
    - ANALYTICAL CHEMISTRY (54 journals)
    - CHEMISTRY (610 journals)
    - CRYSTALLOGRAPHY (21 journals)
    - ELECTROCHEMISTRY (26 journals)
    - INORGANIC CHEMISTRY (42 journals)
    - ORGANIC CHEMISTRY (48 journals)
    - PHYSICAL CHEMISTRY (70 journals)

CHEMISTRY (610 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 5)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 4)
Turkish Journal of Biochemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 4)
Universal Journal of Chemistry     Open Access  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 5)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 8)
Zeitschrift für Naturforschung B : A Journal of Chemical Sciences     Open Access   (Followers: 1)

  First | 1 2 3 4     

Journal Cover Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
  [SJR: 0.717]   [H-I: 80]   [14 followers]  Follow
    
   Hybrid Journal Hybrid journal (It can contain Open Access articles)
   ISSN (Print) 1386-1425
   Published by Elsevier Homepage  [3175 journals]
  • A stimuli-responsive fluorescence platform for simultaneous determination
           of d-isoascorbic acid and Tartaric acid based on Maillard reaction product
           
    • Authors: Yanmei Zhao; Haiyan Yuan; Xinling Zhang; Jidong Yang
      Pages: 1 - 6
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Yanmei Zhao, Haiyan Yuan, Xinling Zhang, Jidong Yang
      An activatable fluorescence monitoring platform based on a novel Maillard reaction product from d-glucose and L-arginine was prepared through a facile one-pot approach and applied for simultaneous detection of d-isoascorbic acid and tartaric acid. In this work, the new Maillard reaction product GLA was first obtained, and its fluorescence intensity can be effectively quenched by KMnO4, resulting from a new complex (GLA-KMnO4) formation between GLA and KMnO4. Upon addition of d-isoascorbic acid or tartaric acid, an enhanced fluorescence was observed under the optimumed experimental conditions, indicating a stimuli-responsive fluorescence turn on platform for d-isoascorbic acid or tartaric acid can be developed. The corresponding experimental results showed that this turn on fluorescence sensing platform has a high sensitivity for d-isoascorbic acid or tartaric acid, because the detection limits were 5.9μM and 21.5μM, respectively. Additionally, this proposed sensing platform was applied to simultaneously detection of d-isoascorbic acid and tartaric acid in real tap water samples with satisfactory results.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.079
      Issue No: Vol. 196 (2018)
       
  • A fluorescent sensor based on thioglycolic acid capped cadmium sulfide
           quantum dots for the determination of dopamine
    • Authors: Sirinan Kulchat; Wissuta Boonta; Apinya Todee; Pradthana Sianglam; Wittaya Ngeontae
      Pages: 7 - 15
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Sirinan Kulchat, Wissuta Boonta, Apinya Todee, Pradthana Sianglam, Wittaya Ngeontae
      A fluorescent sensor based on thioglycolic acid-capped cadmium sulfide quantum dots (TGA-CdS QDs) has been designed for the sensitive and selective detection of dopamine (DA). In the presence of dopamine (DA), the addition of 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) and N-hydroxysuccinimide (NHS) activates the reaction between the carboxylic group of the TGA and the amino group of dopamine to form an amide bond, quenching the fluorescence of the QDs. The fluorescence intensity of TGA-CdS QDs can be used to sense the presence of dopamine with a limit of detection of 0.68μM and a working linear range of 1.0–17.5μM. This sensor system shows great potential application for dopamine detection in dopamine drug samples and for future easy-to-make analytical devices.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.062
      Issue No: Vol. 196 (2018)
       
  • Detailed solvent, structural, quantum chemical study and antimicrobial
           activity of isatin Schiff base
    • Authors: Dominik R. Brkić; Aleksandra R. Božić; Aleksandar D. Marinković; Miloš K. Milčić; Nevena Ž. Prlainović; Fathi H. Assaleh; Ilija N. Cvijetić; Jasmina B. Nikolić; Saša Ž. Drmanić
      Pages: 16 - 30
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Dominik R. Brkić, Aleksandra R. Božić, Aleksandar D. Marinković, Miloš K. Milčić, Nevena Ž. Prlainović, Fathi H. Assaleh, Ilija N. Cvijetić, Jasmina B. Nikolić, Saša Ž. Drmanić
      The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent–solute interactions on the UV–Vis absorption maxima shifts (νmax) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LFER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK a, NMR chemical shifts and νmax values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (DCT) and amount of transferred charge (QCT). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.080
      Issue No: Vol. 196 (2018)
       
  • Optimizing laser crater enhanced Raman scattering spectroscopy
    • Authors: V.N. Lednev; P.A. Sdvizhenskii; M.Ya. Grishin; A.N. Fedorov; O.V. Khokhlova; V.B. Oshurko; S.M. Pershin
      Pages: 31 - 39
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): V.N. Lednev, P.A. Sdvizhenskii, M.Ya. Grishin, A.N. Fedorov, O.V. Khokhlova, V.B. Oshurko, S.M. Pershin
      The laser crater enhanced Raman scattering (LCERS) spectroscopy technique has been systematically studied for chosen sampling strategy and influence of powder material properties on spectra intensity enhancement. The same nanosecond pulsed solid state Nd:YAG laser (532 nm, 10 ns, 0.1–1.5 mJ/pulse) was used for laser crater production and Raman scattering experiments for l-aspartic acid powder. Increased sampling area inside crater cavity is the key factor for Raman signal improvement for the LCERS technique, thus Raman signal enhancement was studied as a function of numerous experimental parameters including lens-to-sample distance, wavelength (532 and 1064 nm) and laser pulse energy utilized for crater production. Combining laser pulses of 1064 and 532 nm wavelengths for crater ablation was shown to be an effective way for additional LCERS signal improvement. Powder material properties (particle size distribution, powder compactness) were demonstrated to affect LCERS measurements with better results achieved for smaller particles and lower compactness.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.070
      Issue No: Vol. 196 (2018)
       
  • Analysis of laser printer and photocopier toners by spectral
           properties and chemometrics
    • Authors: Neha Verma; Raj Kumar; Vishal Sharma
      Pages: 40 - 48
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Neha Verma, Raj Kumar, Vishal Sharma
      The use of printers to generate falsified documents has become a common practice in today's world. The examination and identification of the printed matter in the suspected documents (civil or criminal cases) may provide important information about the authenticity of the document. In the present study, a total number of 100 black toner samples both from laser printers and photocopiers were examined using diffuse reflectance UV–Vis Spectroscopy. The present research is divided into two parts; visual discrimination and discrimination by using multivariate analysis. A comparison between qualitative and quantitative analysis showed that multivariate analysis (Principal component analysis) provides 99.59%pair-wise discriminating power for laser printer toners while 99.84% pair-wise discriminating power for photocopier toners. The overall results obtained confirm the applicability of UV–Vis spectroscopy and chemometrics, in the nondestructive analysis of toner printed documents while enhancing their evidential value for forensic applications.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.001
      Issue No: Vol. 196 (2018)
       
  • Research on the differences between 2-(2-Chlorophenyl)benzimidazole and
           2-(4-Chlorophenyl)benzimidazole based on terahertz time domain
           spectroscopy
    • Authors: Maojiang Song; Fei Yang; Liping Liu; Li Shen; Pengfei Hu; Li Zhang; Caixia Su
      Pages: 49 - 57
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Maojiang Song, Fei Yang, Liping Liu, Li Shen, Pengfei Hu, Li Zhang, Caixia Su
      Due to wide variety of biological and pharmacological activities of benzimidazole derivatives, the differences between 2-(2-Chlorophenyl)benzimidazole and 2-(4-Chlorophenyl) benzimidazole were researched by employing terahertz time-domain spectroscopy and density functional theory systematically. Although the only difference between their molecular configurations is the arrangement of chlorine atom on chlorophenyl ring, there are distinctive differences in their fingerprint spectra in the range of 0.2–2.5THz, such as amount, amplitude, and frequency position of absorption peaks. The validity of these results was confirmed by the theoretical results simulated by using density functional theory. The possible reasons of these differences originate from the different van der Waals forces and the different dihedral angles of the molecules within crystal cell. These results indicate the importance of this spectral range as a conformational fingerprint region where even minor changes in the molecular configuration lead to major differences in its THz absorption.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.003
      Issue No: Vol. 196 (2018)
       
  • Synthesis and photoluminescence properties of europium(III) complexes
           sensitized with β-diketonato and N, N-donors ancillary ligands
    • Authors: Manju Bala; Satish Kumar; Rekha Devi; V.B. Taxak; Priti Boora; S.P. Khatkar
      Pages: 67 - 75
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Manju Bala, Satish Kumar, Rekha Devi, V.B. Taxak, Priti Boora, S.P. Khatkar
      Synthesis of three new europium(III) complexes with 1,3-[bis(4-methoxyphenyl)]propane-1,3-dionato (HBMPD) ligand and ancillary ligands such as 2,2′-biquinoline (biq) or neocuproine (neo) has been reported in this report. The synthesized complexes were characterized by IR (infrared), 1H and 13C NMR (nuclear magnetic resonance) spectroscopy, CHN (carbon, hydrogen and nitrogen) elemental analysis, XRD (X-ray diffraction), TGA (thermogravimetric analysis) and photoluminescence (PL) spectroscopy. The emission spectra of europium(III) complexes displayed both the low intensity 5D1–3 → 7F0–3 transitions in 410–560nm blue-green region and high intensity characteristic 5D0 → 7F0–3 transitions in 575–640nm orange-red region correspond to the emission of ancillary ligands and europium ion respectively, which can lead to white luminescence due to integration of blue, green and red color emissions. The photoluminescence investigations indicate that the absorbed energy of the HBMPD ligand transferred to the central europium(III) ion in an efficient manner, which clearly explained by antenna effect. The excellent results of thermal behavior and photophysical properties like luminescence spectra, CIE (Commission Internationale Eclairage) chromaticity coordinates, luminescence decay curves and high quantum efficiency of the complexes make them a promising component of the white light-emitting diodes in display devices.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.013
      Issue No: Vol. 196 (2018)
       
  • Synthesis of a single 1,8-naphthalimide fluorophore as a molecular logic
           lab for simultaneously detecting of Fe3+, Hg2+ and Cu2+
    • Authors: Awad I. Said; Nikolai I. Georgiev; Vladimir B. Bojinov
      Pages: 76 - 82
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Awad I. Said, Nikolai I. Georgiev, Vladimir B. Bojinov
      A novel fluorescence sensing 1,8-naphthalimide fluorophore is synthesized and investigated. The novel probe comprising two different binding moieties is capable to detect selectively Fe3+ over the other representative metal ions as well as a combination of biologically important cations such as Fe3+, Cu2+ and Hg2+ in the physiological range without an interfering effect of the pHs. Due to the remarkable fluorescence changes in the presence of Fe3+, Hg2+ and Cu2+ ions, INH and AND logic gates are executed and the system is able to act as a single output combinatorial logic circuit with three chemical inputs.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.005
      Issue No: Vol. 196 (2018)
       
  • Fine tuning the emission wavelengths of the 7-hydroxy-1-indanone based
           nano-structure dyes: Near-infrared (NIR) dual emission generation with
           large stokes shifts
    • Authors: Hossein Roohi; Parvaneh Alizadeh
      Pages: 83 - 102
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Hossein Roohi, Parvaneh Alizadeh
      Near-infrared (NIR) fluorescent dyes have recently gained special attention due to their applications to use as molecular probes for imaging of biological targets and sensitive determination. In this study, photophysical properties of the 7-hydroxy-1-indanone based fluorophors A1, A2, A3, B1, B2 and 3R-B2 (R=CF3, NH2, NO2 and OMe) in the gas and three solution phases were probed using TD-DFT method at PBE0/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels of theory. In addition to structural and photophysical properties as well as ESIPT mechanism of all mentioned molecules, the FC and relaxed potential energy surfaces of B2 and 3R-B2 (R=CF3 and NH2) molecules were explored in gas phase and acetonitrile, cyclohexane and water solvents. It is predicted that the A1, A3 and 3R-B2 chromophores afford normal (615–670nm) and NIR fluorescence emissions (770–940nm; biological window) with the large Stokes shifts of >160 and >300nm, respectively. A good aggrement was found between theoretical and experimental results. In sum, these new types of dyes may render the new approaches for the development of the most efficient NIR fluorescent probes for enhanced image contrast and optimal apparent brightness in biological applications.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.081
      Issue No: Vol. 196 (2018)
       
  • Development of graphite carbon nitride based fluorescent immune sensor for
           detection of alpha fetoprotein
    • Authors: Yike Li; Lingyu Dong; Xiangfeng Wang; Yuan Liu; Hailing Liu; Mengxia Xie
      Pages: 103 - 109
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Yike Li, Lingyu Dong, Xiangfeng Wang, Yuan Liu, Hailing Liu, Mengxia Xie
      A novel fluorescent immunosensor for determination of alpha fetoprotein (AFP) in serum samples has been developed based on the nano graphite carbon nitride (g-C3N4) as fluorophore and immunomagnetic beads (MBs) as separation material. The bulk g-C3N4 was obtained by thermal polymerization of melamine, and then carboxylated and exfoliated to acquire the carboxylated nano g-C3N4 (c-n-g-C3N4), which has been characterized and the results showed that it had excellent fluorescent properties. The antibodies of AFP (Ab1, Ab2) were conjugated to the MBs and the c-n-g-C3N4, respectively. In assay of AFP detection, the magnetic part of the immunosensor, MBs-Ab1, would form the sandwich type complex with the signal part of the sensor, c-n-g-C3N4-Ab2. The developed immunosensor could simplify the process of separation due to the MBs. The results illustrated that proposed approach held a good linearity between the fluorescence intensity of the sensor and the AFP concentration ranging from 5–600ng/mL with the limit of detection as low as 0.43ng/mL, and its spiking recoveries ranged from 98.2% to 105.9% with RSD from 2.1% to 3.5%. The fabricated fluorescent immunosensor possesses the merits of good sensitivity, excellent selectivity, high biocompatibility and low cost, and the results provide a novel clue to develop immunosensor for determination of the biomarkers in complex matrices.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.012
      Issue No: Vol. 196 (2018)
       
  • Functional paper-based SERS substrate for rapid and sensitive detection of
           Sudan dyes in herbal medicine
    • Authors: Mianmian Wu; Pan Li; Qingxia Zhu; Meiran Wu; Hao Li; Feng Lu
      Pages: 110 - 116
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Mianmian Wu, Pan Li, Qingxia Zhu, Meiran Wu, Hao Li, Feng Lu
      There has been an increasing demand for rapid and sensitive techniques for the identification of Sudan compounds that emerged as the most often illegally added fat-soluble dyes in herbal medicine. In this report, we have designed and fabricated a functionalized filter paper consisting of gold nanorods (GNRs) and mono-6-thio-cyclodextrin (HS-β-CD) as a surface-enhanced Raman spectroscopy (SERS) substrate, in which the GNR provides sufficient SERS enhancement, and the HS-β-CD with strong chemical affinity toward GNR provides the inclusion compound to capture hydrophobic molecules. Moreover, the CD-GNR were uniformly assembled on filter paper cellulose through the electrostatic adsorption and hydrogen bond, so that the CD-GNR paper-based SERS substrate (CD-GNR-paper) demonstrated higher sensitivity for the determination of Sudan III (0.1μM) and Sudan IV (0.5μM) than GNRs paper-based SERS substrate (GNR-paper), with high stability after the storage in the open air for 90days. Importantly, CD-GNR-paper can effectively collect the Sudan dyes from illegally adulterated onto samples of Resina Draconis with a simple operation, further open up new exciting opportunity for SERS detection of more compounds illegally added with high sensitivity and fast signal responses.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.014
      Issue No: Vol. 196 (2018)
       
  • Detection of malachite green in fish based on magnetic fluorescent probe
           of CdTe QDs/nano-Fe3O4@MIPs
    • Authors: Le Wu; Zheng-Zhong Lin; Jun Zeng; Hui-Ping Zhong; Xiao-Mei Chen; Zhi-Yong Huang
      Pages: 117 - 122
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Le Wu, Zheng-Zhong Lin, Jun Zeng, Hui-Ping Zhong, Xiao-Mei Chen, Zhi-Yong Huang
      A magnetic fluorescent probe of CdTe QDs/nano-Fe3O4@MIPs was prepared using CdTe QDs and Fe3O4 nanoparticles as co-nucleus and molecularly imprinted polymers (MIPs) as specific recognition sites based on a reverse microemulsion method. With the specific enrichment and magnetic separation properties, the probe of CdTe QDs/nano-Fe3O4@MIPs was used to detect malachite green (MG) in fish samples. The TEM analysis showed that the particles of CdTe QDs/nano-Fe3O4@MIPs were spherical with average diameter around 53nm, and a core-shell structure was well-shaped with several Fe3O4 nanoparticles and CdTe QDs embedded in each of the microsphere. Quick separation of the probes from solutions could be realized with a magnet, indicating the excellent magnetic property of CdTe QDs/nano-Fe3O4@MIPs. The probe exhibited high specific adsorption towards MG and excellent fluorescence emission at λem 598nm. The fluorescence of CdTe QDs/nano-Fe3O4@MIPs could be linearly quenched by MG at the concentrations from 0.025 to 1.5μmolL−1. The detection limit was 0.014μmolL−1. The average recovery of spiked MG in fish samples was 105.2%. The result demonstrated that the as-prepared CdTe QDs/nano-Fe3O4@MIPs could be used as a probe to the detection of trace MG in fish samples.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.016
      Issue No: Vol. 196 (2018)
       
  • Terahertz time-domain attenuated total reflection spectroscopy applied to
           the rapid discrimination of the botanical origin of honeys
    • Authors: Wen Liu; Yuying Zhang; Si Yang; Donghai Han
      Pages: 123 - 130
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Wen Liu, Yuying Zhang, Si Yang, Donghai Han
      A new technique to identify the floral resources of honeys is demanded. Terahertz time-domain attenuated total reflection spectroscopy combined with chemometrics methods was applied to discriminate different categorizes (Medlar honey, Vitex honey, and Acacia honey). Principal component analysis (PCA), cluster analysis (CA) and partial least squares-discriminant analysis (PLS-DA) have been used to find information of the botanical origins of honeys. Spectral range also was discussed to increase the precision of PLS-DA model. The accuracy of 88.46% for validation set was obtained, using PLS-DA model in 0.5–1.5THz. This work indicated terahertz time-domain attenuated total reflection spectroscopy was an available approach to evaluate the quality of honey rapidly.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.009
      Issue No: Vol. 196 (2018)
       
  • Using an optimal CC-PLSR-RBFNN model and NIR spectroscopy for the starch
           content determination in corn
    • Authors: Hao Jiang; Jiangang Lu
      Pages: 131 - 140
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Hao Jiang, Jiangang Lu
      Corn starch is an important material which has been traditionally used in the fields of food and chemical industry. In order to enhance the rapidness and reliability of the determination for starch content in corn, a methodology is proposed in this work, using an optimal CC-PLSR-RBFNN calibration model and near-infrared (NIR) spectroscopy. The proposed model was developed based on the optimal selection of crucial parameters and the combination of correlation coefficient method (CC), partial least squares regression (PLSR) and radial basis function neural network (RBFNN). To test the performance of the model, a standard NIR spectroscopy data set was introduced, containing spectral information and chemical reference measurements of 80 corn samples. For comparison, several other models based on the identical data set were also briefly discussed. In this process, the root mean square error of prediction (RMSEP) and coefficient of determination (Rp2) in the prediction set were used to make evaluations. As a result, the proposed model presented the best predictive performance with the smallest RMSEP (0.0497%) and the highest Rp2 (0.9968). Therefore, the proposed method combining NIR spectroscopy with the optimal CC-PLSR-RBFNN model can be helpful to determine starch content in corn.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.017
      Issue No: Vol. 196 (2018)
       
  • A colorimetric platform for sensitively differentiating telomere DNA with
           different lengths, monitoring G-quadruplex and dsDNA based on silver
           nanoclusters and unmodified gold nanoparticles
    • Authors: Fei Qu; Zeqiu Chen; Jinmao You; Cuihua Song
      Pages: 148 - 154
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Fei Qu, Zeqiu Chen, Jinmao You, Cuihua Song
      Human telomere DNA plays a vital role in genome integrity control and carcinogenesis as an indication for extensive cell proliferation. Herein, silver nanoclusters (Ag NCs) templated by polymer and unmodified gold nanoparticles (Au NPs) are designed as a new colorimetric platform for sensitively differentiating telomere DNA with different lengths, monitoring G-quadruplex and dsDNA. Ag NCs can produce the aggregation of Au NPs, so the color of Au NPs changes to blue and the absorption peak moves to 700nm. While the telomere DNA can protect Au NPs from aggregation, the color turns to red again and the absorption band blue shift. Benefiting from the obvious color change, we can differentiate the length of telomere DNA by naked eyes. As the length of telomere DNA is longer, the variation of color becomes more noticeable. The detection limits of telomere DNA containing 10, 22, 40, 64 bases are estimated to be 1.41, 1.21, 0.23 and 0.22nM, respectively. On the other hand, when telomere DNA forms G-quadruplex in the presence of K+, or dsDNA with complementary sequence, both G-quadruplex and dsDNA can protect Au NPs better than the unfolded telomere DNA. Hence, a new colorimetric platform for monitoring structure conversion of DNA is established by Ag NCs-Au NPs system, and to prove this type of application, a selective K+ sensor is developed.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.024
      Issue No: Vol. 196 (2018)
       
  • Influence of the type of aqueous sodium silicate on the stabilization and
           rheology of kaolin clay suspensions
    • Authors: Piotr Izak; Longin Ogłaza; Włodzimierz Mozgawa; Joanna Mastalska-Popławska; Agata Stempkowska
      Pages: 155 - 159
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Piotr Izak, Longin Ogłaza, Włodzimierz Mozgawa, Joanna Mastalska-Popławska, Agata Stempkowska
      To avoid agglomeration and sedimentation of grains, ceramic slurries should be modified by stabilizers in order to increase the electrostatic interactions between the dispersed particles. In this study we present the spectral analysis of aqueous sodium silicates obtained by different synthesis methods and their influence on the rheological properties of kaolin based slurries. Infrared and Raman spectra can be used to describe the structure of silicate structural units present in aqueous sodium silicates. It was confirmed that the best stabilization results possess aqueous sodium silicates of the silicate moduli of about 2 and the optimal concentration of the used fluidizer is 0.3wt% to the kaolin clay dry mass. One of the most important conclusions is that the synthesis method of the fluidizer has no significant effect on its stabilization properties but used medium does create adequate stabilization mechanism depending on the silicate structures present in the sodium silicate solution.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.022
      Issue No: Vol. 196 (2018)
       
  • A novel dicyanoisophorone based red-emitting fluorescent probe with a
           large Stokes shift for detection of hydrazine in solution and living cells
           
    • Authors: Hongshui Lv; Haiyan Sun; Shoujuan Wang; Fangong Kong
      Pages: 160 - 167
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Hongshui Lv, Haiyan Sun, Shoujuan Wang, Fangong Kong
      A novel dicyanoisophorone based fluorescent probe HP was developed to detect hydrazine. Upon the addition of hydrazine, probe HP displayed turn-on fluorescence in the red region with a large Stokes shift (180nm). This probe exhibited high selectivity and high sensitivity to hydrazine in solution. The detection limit of HP was found to be 3.26ppb, which was lower than the threshold limit value set by USEPA (10ppb). Moreover, the probe was successfully applied to detect hydrazine in different water samples and living cells.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.026
      Issue No: Vol. 196 (2018)
       
  • Molecular spectroscopic features of protein in newly developed chickpea:
           Relationship with protein chemical profile and metabolism in the rumen and
           intestine of dairy cows
    • Authors: Baoli Sun; Nazir Ahmad Khan; Peiqiang Yu
      Pages: 168 - 177
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Baoli Sun, Nazir Ahmad Khan, Peiqiang Yu
      The first aim of this study was to investigate the nutritional value of crude protein (CP) in CDC [Crop Development Centre (CDC), University of Saskatchewan] chickpea varieties (Frontier kabuli and Corinne desi) in comparison with a CDC barley variety in terms of: 1) CP chemical profile and subfractions; (2) in situ rumen degradation kinetics and intestinal digestibility of CP; 2) metabolizable protein (MP) supply to dairy cows; and (3) protein molecular structure characteristics using advanced molecular spectroscopy. The second aim was to quantify the relationship between protein molecular spectral characteristics and CP subfractions, in situ rumen CP degradation characteristics, intestinal digestibility of CP, and MP supply to dairy cows. Samples (n =4) of each variety, from two consecutive years were analyzed. Chickpeas had higher (P <0.01) CP content (21.71–22.11 vs 12.96% DM), with higher (P <0.05) soluble CP subfraction (59.07–70.27 vs 26.18% CP), and in situ soluble (23.44–25.85 vs 1.30% CP) and rumen degradable (RDP; 72.23–72.57 vs 58.48% CP) fractions than barley. The potentially slowly rumen degradable (D; 74.14–76.56 vs 93.31% CP) and undegradable (RUP; 27.43–27.66 vs 41.52% CP) fractions were lower (P <0.01) in the chickpeas than barley. The effective degradability ratio of N to organic matter (OM) (36.07–38.44gN/kg OM) of the chickpeas was higher than the optimal for achieving optimum microbial CP (MCP) synthesis. The truly digested MCP (64.94–66.43 vs. 41.43g/kg DM); MP (81.10–83.67 vs 61.0g/kg DM) feed milk value (1.64–1.70 vs 1.24) was higher in the chickpeas than barley grain. The chickpeas had higher (P <0.05) amide I and II peaks area and height, and α-helix and β-sheet peaks height than barley. Multivariate analysis showed that protein molecular spectral data of chickpeas can be distinguished from the barley. The two chickpeas did not differ in CP content, and any of the measured in situ degradation and molecular spectral characteristics of protein. The content of RUP was positively (r =0.94, P <0.01) and that of RDP was negatively (r =−0.94, P <0.01) correlated with amide I/II area ratio. The regression analysis showed that the content of CP (R2=0.91) D-fraction (R2 =0.82), RDP (R2 =0.77), RUP (R2 =0.77), TDP (R2 =0.98), MP (R2 =0.80), and FMV (R2 =0.80) can be predicted from amide II peak height. Despite extensive ruminal degradation, chickpea is a good source of MP for dairy cows, and molecular spectroscopy can be used to rapidly characterize feed protein molecular structures and predict their digestibility and nutritive value.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.008
      Issue No: Vol. 196 (2018)
       
  • Study of interaction between ionic liquids and orange G in aqueous
           solution with UV-vis spectroscopy and conductivity meter
    • Authors: Jin-Ping Zha; Meng-Ting Zhu; Li Qin; Xin-Hong Wang
      Pages: 178 - 184
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Jin-Ping Zha, Meng-Ting Zhu, Li Qin, Xin-Hong Wang
      The interactions between Orange G (OG) with three kinds of ionic liquid surfactants (C10mimBF4, C12mimBF4, C16mimBF4) and CTAB were studied with UV–Vis spectra and conductivity measurements. The systematic changes in UV–Vis spectra with an increase of carbon-chain length may be observed in presence of OG. They correspond to CMC of every system, respectively, and the CMCs of four systems have exhibit the decrease of CMCs compared to pure surfactant. The binding constants are calculated from the results of conductivity measurements in the order of C16mimBF4 >CTAB>C12mimBF4 >C10mimBF4. Furthermore, system behaviors presented significant association of complex formation and micelles formation, i.e. the change in UV–Vis spectra before and after the formation of micelles in mixed systems. In addition, Fourier-transform infrared (FT-IR) spectroscopy and 1H NMR analysis further confirmed that the complexes are formed by hydrogen bond and van der Waal force. These findings could provide scientific guidance for extraction and separation of dyes.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.015
      Issue No: Vol. 196 (2018)
       
  • Evaluation of the effect of polymorphism on G-quadruplex-ligand
           interaction by means of spectroscopic and chromatographic techniques
    • Authors: S. Benito; A. Ferrer; S. Benabou; A. Aviñó; R. Eritja; R. Gargallo
      Pages: 185 - 195
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): S. Benito, A. Ferrer, S. Benabou, A. Aviñó, R. Eritja, R. Gargallo
      Guanine-rich sequences may fold into highly ordered structures known as G-quadruplexes. Apart from the monomeric G-quadruplex, these sequences may form multimeric structures that are not usually considered when studying interaction with ligands. This work studies the interaction of a ligand, crystal violet, with three guanine-rich DNA sequences with the capacity to form multimeric structures. These sequences correspond to short stretches found near the promoter regions of c-kit and SMARCA4 genes. Instrumental techniques (circular dichroism, molecular fluorescence, size-exclusion chromatography and electrospray ionization mass spectrometry) and multivariate data analysis were used for this purpose. The polymorphism of G-quadruplexes was characterized prior to the interaction studies. The ligand was shown to interact preferentially with the monomeric G-quadruplex; the binding stoichiometry was 1:1 and the binding constant was in the order of 105 M−1 for all three sequences. The results highlight the importance of DNA treatment prior to interaction studies.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.006
      Issue No: Vol. 196 (2018)
       
  • Analysis of quetiapine in human plasma using fluorescence spectroscopy
    • Authors: Islam M. Mostafa; Mahmoud A. Omar; Dalia M. Nagy; Sayed M. Derayea
      Pages: 196 - 201
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Islam M. Mostafa, Mahmoud A. Omar, Dalia M. Nagy, Sayed M. Derayea
      A simple and sensitive spectrofluorimetric method has been development for the assurance of quetiapine fumarate (QTF). The proposed method was utilized for measuring the fluorescence intensity of the yellow fluorescent product at 510nm (λex 470nm). The fluorescent product has resulted from the nucleophilic substitution reaction of QTF with 4-chloro-7-nitrobenzofurazane (NBD-Cl) in Mcllvaine buffer (pH7.0). The diverse variables influencing the development of the reaction product were deliberately changed and optimized. The linear concentration range of the proposed method was of 0.2–2.0μgml−1.The limits of detection and quantitation were 0.05 and 0.17μgml−1, respectively. The proposed method was applied for the assurance of QTF in its tablets without interference from basic excipients. In addition, the proposed method was used for in vitro analysis of the QTF in spiked human plasma, the percent mean recovery was (n =3) 98.82±1.484%.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.019
      Issue No: Vol. 196 (2018)
       
  • DFT study of electron absorption and emission spectra of pyramidal
           LnPc(OAc) complexes of some lanthanide ions in the solid state
    • Authors: J. Hanuza; P. Godlewska; R. Lisiecki; W. Ryba-Romanowski; P. Kadłubański; J. Lorenc; A. Łukowiak; L. Macalik; Yu. Gerasymchuk; J. Legendziewicz
      Pages: 202 - 208
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): J. Hanuza, P. Godlewska, R. Lisiecki, W. Ryba-Romanowski, P. Kadłubański, J. Lorenc, A. Łukowiak, L. Macalik, Yu. Gerasymchuk, J. Legendziewicz
      The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln=Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.003
      Issue No: Vol. 196 (2018)
       
  • Simultaneous measurement of contents of liquirtin and glycyrrhizic acid in
           liquorice based on near infrared spectroscopy
    • Authors: Yuwei Zhu; Xiaoyi Chen; Shumei Wang; Shengwang Liang; Chao Chen
      Pages: 209 - 214
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Yuwei Zhu, Xiaoyi Chen, Shumei Wang, Shengwang Liang, Chao Chen
      Objective To establish calibration models for simultaneous determination of contents of liquirtin and glycyrrhizic acid, and to investigate the variable selection methods. Methods The contents of liquirtin and glycyrrhizic acid determined by HPLC were as the reference values, which were associated with samples spectra by using near infrared spectrum (NIR) analysis technology. Calibration models were developed using partial least squares (PLS) regression algorithm, and evaluated by the independent dataset test with calculating the metrics of coefficients of determination of calibration and prediction (R 2 c , R 2 p ), the root mean square errors of calibration and prediction (RMSEC, RMSEP), the mean absolute errors of calibration and prediction (MAEC, MAEP), and the residual prediction deviation (RPD). Five variable selection methods including variable importance in projection (VIP), competitive adaptive reweighted sampling (CARS), Monte Carlo uninformative variable elimination (MCUVE), particle swarm optimization (PSO) and genetic algorithm (GA), were investigated. Results Compared to the original full spectra, both quantification models for liquirtin and glycyrrhizic acid performed better with a clear ranking of GA>PSO>CARS>MCUVE≅VIP>Full. Especially for GA-PLS models, RMSEC and RMSEP were <0.05%, R 2 c and R 2 p were >0.94, and RPD were both >4, indicating that both the models had good robustness and excellent prediction accuracy. Conclusion The present calibration models can be utilized to simultaneously determine the contents of liquirtin and glycyrrhizic acid in liquorice samples, and thus are of great help for rapid quality evaluation and control of liquorice.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.021
      Issue No: Vol. 196 (2018)
       
  • Design of mitochondria-targeted colorimetric and ratiometric fluorescent
           probes for rapid detection of SO2 derivatives in living cells
    • Authors: Yutao Yang; Tingting Zhou; Bozan Bai; Caixia Yin; Wenzhi Xu; Wei Li
      Pages: 215 - 221
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Yutao Yang, Tingting Zhou, Bozan Bai, Caixia Yin, Wenzhi Xu, Wei Li
      Two mitochondria-targeted colorimetric and ratiometric fluorescent probes for SO2 derivatives were constructed based on the SO2 derivatives-triggered Michael addition reaction. The probes exhibit high specificity toward HSO3 −/SO3 2− by interrupting their conjugation system resulting in a large ratiometric blue shift of 46–121nm in their emission spectrum. The two well-resolved emission bands can ensure accurate detection of HSO3 −. The detection limits were calculated to be 1.09 and 1.35μM. Importantly, probe 1 and probe 2 were successfully used to fluorescence ratiometric imaging of endogenous HSO3 − in BT-474 cells.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.066
      Issue No: Vol. 196 (2018)
       
  • Self-assembled vertically aligned Au nanorod arrays for surface-enhanced
           Raman scattering (SERS) detection of Cannabinol
    • Authors: Sarah Milliken; Jeff Fraser; Shawn Poirier; John Hulse; Li-Lin Tay
      Pages: 222 - 228
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Sarah Milliken, Jeff Fraser, Shawn Poirier, John Hulse, Li-Lin Tay
      Self-assembled multi-layered vertically aligned gold nanorod (AuNR) arrays have been fabricated by a simple preparation process that requires a balance between the particle concentration and the ionic strength of the solvent. An experimentally determined critical AuNR concentration of 2.0nM and 50mM NaCl produces well-ordered vertically aligned hexagonally close-packed AuNR arrays. We demonstrate surface treatment via UV Ozone cleaning of such samples to allow introduction of analyte molecules (benzenethiol and cannabinol) for effective surface enhanced Raman scattering detection. This is the first demonstration of the SERS analysis of cannabinol. This approach demonstrates a cost-effective, high-yield and simple fabrication route to SERS sensors with application in the screening for the cannabinoids.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.030
      Issue No: Vol. 196 (2018)
       
  • Disulphide linkage: To get cleaved or not' Bulk and nano copper based
           SERS of cystine
    • Authors: Arathi P.J.; Bhaskar Seemesh; Rajendra Kumar Reddy G.; Suresh Kumar P.; Ramanathan V.
      Pages: 229 - 232
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Arathi P.J., Bhaskar Seemesh, Rajendra Kumar Reddy G., Suresh Kumar P., Ramanathan V.
      Different nano-structures of noble metals have been the conventional substrates for carrying out Surface Enhanced Raman Spectroscopy (SERS). In this paper we examine electrodeposited copper (Cu) nano-structures on pencil graphite as novel substrate to carry out SERS measurements by considering l-cystine (Cys-Cys) (dimer of the amino acid cysteine) as the probe. The formation of monolayer of the probe molecule on the substrates was confirmed using cyclic voltammetric measurements. Mode of adsorption of Cys-Cys was observed to be different on bulk Cu (taken in the wire form) and nano-structured Cu on pencil graphite. Whereas in the former the disulphide bond of Cys-Cys remained intact, it got cleaved when Cys-Cys was adsorbed on electrodeposited copper indicating the activated nature of the nano-structure compared to bulk copper. CS stretching mode of vibration underwent blue shift in Cys-Cys adsorbed on Cu on pencil graphite vis-à-vis Cys-Cys adsorbed on Cu wire. Further evidence on the cleavage of the CS bond on an activated substrate was obtained by considering a bimetallic substrate comprising of silver on copper which was electrodeposited on pencil graphite. Our studies have demonstrated that nano‑copper surface is an excellent substrate for SERS giving 200 μM as lower detection limit for Cys-Cys.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.010
      Issue No: Vol. 196 (2018)
       
  • UV absorption spectrum of allene radical cations in solid argon
    • Authors: Chih-Hao Chin; Meng-Yeh Lin; Tzu-Ping Huang; Yu-Jong Wu
      Pages: 233 - 237
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Chih-Hao Chin, Meng-Yeh Lin, Tzu-Ping Huang, Yu-Jong Wu
      Electron bombardment during deposition of an Ar matrix containing a small proportion of allene generated allene cations. Further irradiation of the matrix sample at 385 nm destroyed the allene cations and formed propyne cations in solid Ar. Both cations were identified according to previously reported IR absorption bands. Using a similar technique, we recorded the ultraviolet absorption spectrum of allene cations in solid Ar. The vibrationally resolved progression recorded in the range of 266–237 nm with intervals of about 800 cm−1 was assigned to the A 2E ← X 2E transition of allene cations, and the broad continuum absorption recorded in the region of 229–214 nm was assigned to their B 2A1 ← X 2E transition. These assignments were made based on the observed photolytic behavior of the progressions and the vertical excitation energies and oscillator strengths calculated using time-dependent density functional theory.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.028
      Issue No: Vol. 196 (2018)
       
  • Human papillomavirus detection using PCR and ATR-FTIR for cervical cancer
           screening
    • Authors: Taciana Rymsza; Eliane Aline Ribeiro; Luis Felipe das Chagas e Silva de Carvalho; Tanmoy Bhattacharjee; Renata de Azevedo Canevari
      Pages: 238 - 246
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Taciana Rymsza, Eliane Aline Ribeiro, Luis Felipe das Chagas e Silva de Carvalho, Tanmoy Bhattacharjee, Renata de Azevedo Canevari
      The human papillomavirus (HPV) genital infection is considered one of the most common sexually transmitted diseases worldwide, and has been associated with cervical cancer. The objective of this study was to investigate the efficacy of the diagnostic methods: polymerase chain reaction (PCR) and Fourier transform infrared (FTIR) equipped with an ATR (Attenuated Total Reflectance) unit (Pike Tech) spectroscopy, to diagnose HPV infection in women undergoing gynecological examination. Seventeen patients (41.46%) of the 41 patients analyzed were diagnosed with exophytic/condyloma acuminate lesions by clinical analysis, 29 patients (70.7%) (G1 group) of the 41 patients, showed positive result for HPV cell injury by oncotic colpocitology and 12 patients (29.3%) (G2 group), presented negative result for cellular lesion and absence of clinical HPV lesion. Four samples were obtained per patient, which were submitted oncotic colpocitology analysis (Papanicolau staining, two samples), PCR (one sample) and ATR-FTIR analysis (one sample). L1 gene was amplified by PCR technique with specific GP5+/GP6+ and MY09/MY11 primers. PCR results were uniformly positive for presence of HPV in all analyzed samples. Multivariate analysis of ATR-FTIR spectra suggests no significant biochemical changes between groups and no clustering formed, concurring with results of PCR. This study suggests that PCR and ATR-FTIR are highly sensitive technique for HPV detection.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.004
      Issue No: Vol. 196 (2018)
       
  • Charge transfer complex between 2,3-diaminopyridine with chloranilic acid.
           Synthesis, characterization and DFT, TD-DFT computational studies
    • Authors: Khairia M. Al-Ahmary; Moustafa M. Habeeb; Areej H. Al-Obidan
      Pages: 247 - 255
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Khairia M. Al-Ahmary, Moustafa M. Habeeb, Areej H. Al-Obidan
      New charge transfer complex (CTC) between the electron donor 2,3-diaminopyridine (DAP) with the electron acceptor chloranilic (CLA) acid has been synthesized and characterized experimentally and theoretically using a variety of physicochemical techniques. The experimental work included the use of elemental analysis, UV–vis, IR and 1H NMR studies to characterize the complex. Electronic spectra have been carried out in different hydrogen bonded solvents, methanol (MeOH), acetonitrile (AN) and 1:1 mixture from AN-MeOH. The molecular composition of the complex was identified to be 1:1 from Jobs and molar ratio methods. The stability constant was determined using minimum-maximum absorbances method where it recorded high values confirming the high stability of the formed complex. The solid complex was prepared and characterized by elemental analysis that confirmed its formation in 1:1 stoichiometric ratio. Both IR and NMR studies asserted the existence of proton and charge transfers in the formed complex. For supporting the experimental results, DFT computations were carried out using B3LYP/6-31G(d,p) method to compute the optimized structures of the reactants and complex, their geometrical parameters, reactivity parameters, molecular electrostatic potential map and frontier molecular orbitals. The analysis of DFT results strongly confirmed the high stability of the formed complex based on existing charge transfer beside proton transfer hydrogen bonding concordant with experimental results. The origin of electronic spectra was analyzed using TD-DFT method where the observed λmax are strongly consisted with the computed ones. TD-DFT showed the contributed states for various electronic transitions.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.025
      Issue No: Vol. 196 (2018)
       
  • Exploration research on synthesis and application of a new dye containing
           di-2-picolyamine
    • Authors: Huihui Zhang; Zeyue Wei; Ying Xia; Min Fang; Weiju Zhu; Xingyuan Yang; Fei Li; Yupeng Tian; Xuanjun Zhang; Hongping Zhou
      Pages: 256 - 261
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Huihui Zhang, Zeyue Wei, Ying Xia, Min Fang, Weiju Zhu, Xingyuan Yang, Fei Li, Yupeng Tian, Xuanjun Zhang, Hongping Zhou
      A newly designed fluorescence dye L based on di-2-picolyamine (DPA) moiety as a chelator was obtained under the protection of N2 at 120°C, and KI as catalyst with relatively better yield. More interestingly, L not only could selectively and sensitively detect Cu2+ ions in aqueous medium but also examine the Cu2+ ions of the actual water samples. Nevertheless, L could be visual in Hela cells with excellent cell permeability, viz, monitoring exogenous Cu2+ ions as well as realizing an “on–off–on” process.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.023
      Issue No: Vol. 196 (2018)
       
  • Raman studies of the interactions of fibrous carbon nanomaterials with
           albumin
    • Authors: Aleksandra Wesełucha-Birczyńska; Krzysztof Morajka; Ewa Stodolak-Zych; Elżbieta Długoń; Maria Dużyja; Tomasz Lis; Maciej Gubernat; Magdalena Ziąbka; Marta Błażewicz
      Pages: 262 - 267
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Aleksandra Wesełucha-Birczyńska, Krzysztof Morajka, Ewa Stodolak-Zych, Elżbieta Długoń, Maria Dużyja, Tomasz Lis, Maciej Gubernat, Magdalena Ziąbka, Marta Błażewicz
      Adsorption or immobilization of proteins on synthetic surfaces is a key issue in the context of the biocompatibility of implant materials, especially those intended for the needs of cardiac surgery but also for the construction of biosensors or nanomaterials used as drug carriers. The subject of research was the analysis of Raman spectra of two types of fibrous carbon nanomaterials, of great potential for biomedical applications, incubated with human serum albumin (HSA). The first nanomaterial has been created on the layer of MWCNTs deposited by electrophoretic method (EPD) and then covered by thin film of pyrolytic carbon introduced by chemical vapor deposition process (CVD). The second material was formed from carbonized nanofibers prepared via electrospinning (ESCNFs) of polyacrylonitrile (PAN) precursor and then covered with pyrolytic carbon (CVD). The G-band blue-shift towards the position of about 1600cm−1, observed for both studied surfaces, clearly indicates the albumin (HSA) adhesion to the surface. The G and G' (2D) peak shift was employed to assess the stress build up on the carbon nanomaterials. The surface nano- and micro-topography as well as the method of ordering the carbon nanomaterial has a significant influence on the mode of surface-protein interaction.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.027
      Issue No: Vol. 196 (2018)
       
  • A supersensitive silver nanoprobe based aptasensor for low cost detection
           of malathion residues in water and food samples
    • Authors: Rajni Bala; Sherry Mittal; Rohit K. Sharma; Nishima Wangoo
      Pages: 268 - 273
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Rajni Bala, Sherry Mittal, Rohit K. Sharma, Nishima Wangoo
      In the present study, we report a highly sensitive, rapid and low cost colorimetric monitoring of malathion (an organophosphate insecticide) employing a basic hexapeptide, malathion specific aptamer (oligonucleotide) and silver nanoparticles (AgNPs) as a nanoprobe. AgNPs are made to interact with the aptamer and peptide to give different optical responses depending upon the presence or absence of malathion. The nanoparticles remain yellow in color in the absence of malathion owing to the binding of aptamer with peptide which otherwise tends to aggregate the particles because of charge based interactions. In the presence of malathion, the agglomeration of the particles occurs which turns the solution orange. Furthermore, the developed aptasensor was successfully applied to detect malathion in various water samples and apple. The detection offered high recoveries in the range of 89–120% with the relative standard deviation within 2.98–4.78%. The proposed methodology exhibited excellent selectivity and a very low limit of detection i.e. 0.5pM was achieved. The developed facile, rapid and low cost silver nanoprobe based on aptamer and peptide proved to be potentially applicable for highly selective and sensitive colorimetric sensing of trace levels of malathion in complex environmental samples.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.007
      Issue No: Vol. 196 (2018)
       
  • A novel polymer probe for Zn(II) detection with ratiometric fluorescence
           signal
    • Authors: Haipeng Diao; Lixia Guo; Wen Liu; Liheng Feng
      Pages: 274 - 280
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Haipeng Diao, Lixia Guo, Wen Liu, Liheng Feng
      A conjugated polymer probe comprised of fluorene, quinolone and benzothiazole units was designed and synthesized by the Suzuki coupling reaction. Through the studies of photophysical and thermal properties, the polymer displays blue-emitting feature and good thermal stability. A ratiometric fluorescence signal of the probe for Zn(II) was observed in ethanol with a new emission peak at 555 nm. The probe possesses a high selectivity and sensitivity for Zn(II) during familiar metal ions in ethanol. The detection limit of the probe for Zn (II) is up to 10−8 mol/L. The electron distributions of the polymer before and after bonding with Zn (II) were investigated by the Gaussian 09 software, which agreed with the experimental results. Noticeably, based on the color property of the probe with Zn(II), a series of color test paper were developed for visual detecting Zn(II) ions. This work helps to provide a platform or pattern for the development of polymer fluorescence probe in the chemosensor field.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.036
      Issue No: Vol. 196 (2018)
       
  • Characterization of Co and Fe-MCM-56 catalysts for NH3-SCR and N2O
           decomposition: An in situ FTIR study
    • Authors: Justyna Grzybek; Barbara Gil; Wieslaw J. Roth; Monika Skoczek; Andrzej Kowalczyk; Lucjan Chmielarz
      Pages: 281 - 288
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Justyna Grzybek, Barbara Gil, Wieslaw J. Roth, Monika Skoczek, Andrzej Kowalczyk, Lucjan Chmielarz
      Two-step preparation of iron and cobalt-containing MCM-56 zeolites has been undertaken to evaluate the influence of their physicochemical properties in the selective catalytic reduction (NH3-SCR or DeNOx) of NO using NH3 as a reductant. Zeolites were prepared by the selective leaching of the framework cations by concentrated HNO3 solution and NH4F/HF mixture and consecutively, introduction of Co and Fe heteroatoms, in quantities below 1wt%. Further calcination allowed to obtain highly dispersed active species. Their evaluation and speciation was realized by adsorption of pyridine and NO, followed by FTIR spectroscopy. Both Fe-MCM-56 zeolites showed excellent activities (maximum NO conversion 92%) with high selectivity to dinitrogen (above 99%) in the high temperature NH3-SCR process. High catalytic activity of Fe-MCM-56 zeolites was assigned to the formation of stable nitrates, delivering NO to react with NH3 at higher temperatures and suppressing the direct NO oxidation. It was found that more nitrates was formed in Fe-MCM-56 (HNO3) than in Fe-MCM-56 (HF/NH4F) and that could compensate for the lower Fe loading, resulting in very similar catalytic activity of both catalysts. At the same time both Co-and Fe-MCM-56 zeolites were moderately active in direct N2O decomposition, with maximum N2O conversion not higher than 80% and activity window starting at 500°C. This phenomenon was expected since both types of catalysts contained well dispersed active centers, not beneficial for this reaction.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.033
      Issue No: Vol. 196 (2018)
       
  • Structural sensitivity of CH vibrational band in methyl benzoate
    • Authors: Susmita Roy; Kiran Sankar Maiti
      Pages: 289 - 294
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Susmita Roy, Kiran Sankar Maiti
      The CH vibrational bands of methyl benzoate are studied to understand its coupling pattern with other vibrational bands of the biological molecule. This will facilitate to understand the biological structure and dynamics in spectroscopic as well as in microscopic study. Due to the congested spectroscopic pattern, near degeneracy, and strong anharmonicity of the CH stretch vibrations, assignment of the CH vibrational frequencies are often misleading. Anharmonic vibrational frequency calculation with multidimensional potential energy surface interprets the CH vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational frequency calculation and discuss the unexpected red shift of asymmetric CH stretch vibration of methyl group. The CD stretch vibrational band which is splitted to double peaks due to the Fermi resonance is also discussed here.

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.031
      Issue No: Vol. 196 (2018)
       
  • Antimicrobial activity, cytotoxicity and DNA binding studies of carbon
           dots
    • Authors: Mariadoss Asha Jhonsi; Devanesan Arul Ananth; Gayathri Nambirajan; Thilagar Sivasudha; Rekha Yamini; Soumen Bera; Arunkumar Kathiravan
      Pages: 295 - 302
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Mariadoss Asha Jhonsi, Devanesan Arul Ananth, Gayathri Nambirajan, Thilagar Sivasudha, Rekha Yamini, Soumen Bera, Arunkumar Kathiravan
      In recent years, quantum dots (QDs) are one of the most promising nanomaterials in life sciences community due to their unexploited potential in biomedical applications; particularly in bio-labeling and sensing. In the advanced nanomaterials, carbon dots (CDs) have shown promise in next generation bioimaging and drug delivery studies. Therefore the knowledge of the exact nature of interaction with biomolecules is of great interest to designing better biosensors. In this study, the interaction between CDs derived from tamarind and calf thymus DNA (ct-DNA) has been studied by vital spectroscopic techniques, which revealed that the CDs could interact with DNA via intercalation. The apparent association constant has been deduced from the absorption spectral changes of ct-DNA−CDs using the Benesi-Hildebrand equation. From the DNA induced emission quenching experiments the apparent DNA binding constant of the CDs (Kapp) have also been evaluated. Furthermore, we have analyzed the antibacterial and antifungal activity of CDs using disc diffusion assay method which exhibited excellent activity against E. coli and C. albicans with inhibition zone in the range of 7–12mm. The biocompatible nature of CDs was confirmed by an in vitro cytotoxicity test on L6 normal rat myoblast cells by using MTT assay. The cell viability is not affected till the high dosage of CDs (200μg/mL) for >48h. As a consequence of the work, future development of CDs for microbial control and DNA sensing among the various biomolecules is possible in view of emerging biofields.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.030
      Issue No: Vol. 196 (2018)
       
  • A novel fluorescence “turn-on” sensor based on a photochromic
           diarylethene for the selective detection of Al(III)
    • Authors: Niansheng Wang; Renjie Wang; Yayi Tu; Shouzhi Pu; Gang Liu
      Pages: 303 - 310
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Niansheng Wang, Renjie Wang, Yayi Tu, Shouzhi Pu, Gang Liu
      A novel photochromic diarylethene with a triazole-containing 2-(2′-phenoxymethyl)-benzothiazole group has been synthesized via “click” reaction. The diarylethene exhibited good photochromism and photoswitchable fluorescence. Its fluorescence emission intensity was enhanced 7-fold by acids, accompanied by the red-shift of emission peak from 526nm to 566nm and the concomitant color change from dark to bright flavogreen. The diarylethene selectively formed a 1:1 metal complex with Al3+, resulting in a “turn-on” fluorescence signal. The complexation - reaction between Al3+ and the diarylethene is reversible with the binding constant of 2.73×103 Lmol−1. The limit of detection (LOD) of Al3+ was determined to be 5.94×10−8 molL−1. Based on this unimolecular platform, a logic circuit was fabricated using the fluorescence emission intensity at 572nm as the output and the combined stimuli of Al3+/EDTA and UV/Vis as the inputs.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.018
      Issue No: Vol. 196 (2018)
       
  • An active learning representative subset selection method using net
           analyte signal
    • Authors: Zhonghai He; Zhenhe Ma; Jingmin Luan; Xi Cai
      Pages: 311 - 316
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Zhonghai He, Zhenhe Ma, Jingmin Luan, Xi Cai
      To guarantee accurate predictions, representative samples are needed when building a calibration model for spectroscopic measurements. However, in general, it is not known whether a sample is representative prior to measuring its concentration, which is both time-consuming and expensive. In this paper, a method to determine whether a sample should be selected into a calibration set is presented. The selection is based on the difference of Euclidean norm of net analyte signal (NAS) vector between the candidate and existing samples. First, the concentrations and spectra of a group of samples are used to compute the projection matrix, NAS vector, and scalar values. Next, the NAS vectors of candidate samples are computed by multiplying projection matrix with spectra of samples. Scalar value of NAS is obtained by norm computation. The distance between the candidate set and the selected set is computed, and samples with the largest distance are added to selected set sequentially. Last, the concentration of the analyte is measured such that the sample can be used as a calibration sample. Using a validation test, it is shown that the presented method is more efficient than random selection. As a result, the amount of time and money spent on reference measurements is greatly reduced.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.038
      Issue No: Vol. 196 (2018)
       
  • A Raman spectroscopy study on the effects of intermolecular hydrogen
           bonding on water molecules absorbed by borosilicate glass surface
    • Authors: Fabing Li; Zhanlong Li; Ying Wang; Shenghan Wang; Xiaojun Wang; Chenglin Sun; Zhiwei Men
      Pages: 317 - 322
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Fabing Li, Zhanlong Li, Ying Wang, Shenghan Wang, Xiaojun Wang, Chenglin Sun, Zhiwei Men
      The structural forms of water/deuterated water molecules located on the surface of borosilicate capillaries have been first investigated in this study on the basis of the Raman spectral data obtained at different temperatures and under atmospheric pressure for molecules in bulk and also for molecules absorbed by borosilicate glass surface. The strongest two fundamental bands locating at 3063cm−1 (2438cm−1) in the recorded Raman spectra are assigned here to the OH (OD) bond stretching vibrations and they are compared with the corresponding bands observed at 3124cm−1 (2325cm−1) in the Raman spectrum of ice Ih. Our spectroscopic observations have indicated that the structure of water and deuterated water molecules on borosilicate surface is similar to that of ice Ih (hexagonal phase of ice). These observations have also indicated that water molecules locate on the borosilicate surface so as to construct a bilayer structure and that strong and weak intermolecular hydrogen bonds are formed between water/deuterated molecules and silanol groups on borosilicate surface. In accordance with these findings, water and deuterated water molecules at the interface of capillary have a higher melting temperature.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.037
      Issue No: Vol. 196 (2018)
       
  • Impact of the alkyl chain length on binding of imidazolium-based ionic
           liquids to bovine serum albumin
    • Authors: Mengyue Zhang; Ying Wang; Hongmei Zhang; Jian Cao; Zhenghao Fei; Yanqing Wang
      Pages: 323 - 333
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Mengyue Zhang, Ying Wang, Hongmei Zhang, Jian Cao, Zhenghao Fei, Yanqing Wang
      The effects of six imidazolium-based ionic liquids (ILs) with different alkyl chain length ([CnMim]Cl, n =2, 4, 6, 8, 10, 12) on the structure and functions of bovine serum albumin (BSA) were studied by multi-spectral methods and molecular docking. ILs with the longer alkyl chain length have the stronger binding interaction with BSA and the greater conformational damage to protein. The effects of ILs on the functional properties of BSA were further studied by the determination of non-enzyme esterase activity, β-fibrosis and other properties of BSA. The thermal stability of BSA was reduced, the rate of the formation of beta sheet structures of BSA was lowered, and the esterase-like activity of BSA were decreased with the increase of ILs concentration. Simultaneous molecular modeling technique revealed the favorable binding sites of ILs on protein. The hydrophobic force and polar interactions were the mainly binding forces of them. The calculated results are in a good agreement with the spectroscopic experiments. These studies on the impact of the alkyl chain length on binding of imidazolium-based ionic liquids to BSA are of great significance for understanding and developing the application of ionic liquid in life and physiological system.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.040
      Issue No: Vol. 196 (2018)
       
  • A comprehensive study on the photocatalytic activity of coupled copper
           oxide-cadmium sulfide nanoparticles
    • Authors: Samaneh Senobari; Alireza Nezamzadeh-Ejhieh
      Pages: 334 - 343
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Samaneh Senobari, Alireza Nezamzadeh-Ejhieh
      Coupled CdS-CuO nanoparticles (NPs) subjected in the photocatalytic degradation of Methylene blue (MB) aqueous solution. The calcination temperature and the crystallite phase of CuO had a significant role on the photocatalytic activity of the coupled system and CuO200/2h-CdS catalyst (containing CuO calcined at 200°C for 2h) showed the best photocatalytic activity. The coupled system showed increased activity with respect to the monocomponent semiconductors. The prepared catalysts characterized by x-ray diffraction (XRD), scanning electron microscope equipped with energy dispersive X-ray (EDX) analyzer, x-ray mapping, Fourier transform infrared (FTIR) spectroscopy, diffuse reflectance spectroscopy (DRS) and electrochemical impedance spectroscopy (EIS) techniques. The best degradation extent of MB was obtained at: CMB: 1mgL−1, pH5, 80min irradiation time and 0.8gL−1 of the CuO200/2h-CdS catalyst. The chemical oxygen demand (COD) confirmed about 83% of MB molecules can be mineralized at the optimum conditions.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.043
      Issue No: Vol. 196 (2018)
       
  • The role of dimethyl sulfoxide (DMSO) in ex-vivo examination of human skin
           burn injury treatment
    • Authors: Anna Pielesz; Andrzej Gawłowski; Dorota Biniaś; Rafał Bobiński; Marek Kawecki; Agnieszka Klama-Baryła; Diana Kitala; Wojciech Łabuś; Justyna Glik; Jadwiga Paluch
      Pages: 344 - 352
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Anna Pielesz, Andrzej Gawłowski, Dorota Biniaś, Rafał Bobiński, Marek Kawecki, Agnieszka Klama-Baryła, Diana Kitala, Wojciech Łabuś, Justyna Glik, Jadwiga Paluch
      Dimethyl sulfoxide (DMSO) is one of the most versatile solvents in biological science, therefore it is frequently used as a solvent in biological studies and as a vehicle for drug therapy. DMSO readily penetrates, diffuses through biological membranes and ipso facto increases fluidity of liposomal membranes modelling stratum corneum. Thermal injury is associated with the appearance of lipid peroxidation products in the burned skin. The influence of DMSO on protein structure and stability is concentration and temperature dependant. The aim of this study was to assess the impact of DMSO on human burn wounds and examine the interactions between DMSO and skin surface. The real problem in burn treatment is hypoalbuminemia. At the level of the laboratory studies there was an attempt at answering the question of whether the DMSO will modify the standard serum solution. In the case of the incubation of skin fragments in 1%–100% DMSO, the following findings were reported: modification of the serum, appearance of low molecular weight oligomer bands, disappearance of albumin bands or reconstruction of native serum bands during incubation in antioxidant solutions. The result of the modification is also the exposure of FTIR 1603 and 1046cm−1 bands observed in frozen serum solutions. In the case of modification of the burned skin by DMSO solutions or antioxidants – frequency shifts, an increase in the intensity of amide I band as well as the appearance of the 1601cm−1 band can be specific biomarkers of the tissue regeneration process. In this study the areas 1780–1580cm−1 and 1418–1250cm−1 on the Raman spectra are particularly rich in spectral information.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.035
      Issue No: Vol. 196 (2018)
       
  • Improving the first hyperpolarizability of anthracene through interaction
           with HX molecules (XF, Cl, Br): A theoretical study
    • Authors: Ahmad Abdolmaleki; Mehrdad Dadsetani; Abedin Zabardasti
      Pages: 353 - 365
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): Ahmad Abdolmaleki, Mehrdad Dadsetani, Abedin Zabardasti
      The variations in nonlinear optical activity (NLO) of anthracene (C14H10) was investigated via intermolecular interactions between C14H10 and HX molecules (XF, Cl and Br) using B3LYP-D3 method at 6-311++G(d,p) basis set. The stabilization of those complexes was investigated via vibrational analysis, quantum theory of atoms in molecules, molecular electrostatic potential, natural bond orbitals and symmetry-adapted perturbation theory (SAPT) analysis. Furthermore, the optical spectra and the first hyperpolarizabilities of C14H10⋯HX complexes were computed. The adsorption of hydrogen halide through C14H10⋯HX complex formation, didn't change much the linear optical activities of C14H10 molecule, but the magnitude of the first hyperpolarizability of the C14H10⋯HX complexes to be as much as that of urea.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.02.042
      Issue No: Vol. 196 (2018)
       
  • 2-Ethynylpyridine dimers: IR spectroscopic and computational study
    • Authors: Danijela Bakarić; Jens Spanget-Larsen
      Pages: 41 - 46
      Abstract: Publication date: 15 April 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 195
      Author(s): Danijela Bakarić, Jens Spanget-Larsen
      2-ethynylpyridine (2-EP) presents a multifunctional system capable of participation in hydrogen-bonded complexes utilizing hydrogen bond donating (CH, Aryl−H) and hydrogen bond accepting functions (N-atom, CC and pyridine π-systems). In this work, IR spectroscopy and theoretical calculations are used to study possible 2-EP dimer structures as well as their distribution in an inert solvent such as tetrachloroethene. Experimentally, the CH stretching vibration of the 2-EP monomer absorbs close to 3300 cm−1, whereas a broad band with maximum around 3215 cm−1 emerges as the concentration rises, indicating the formation of hydrogen-bonded complexes involving the CH moiety. The CC stretching vibration of monomer 2-EP close to 2120 cm−1 is, using derivative spectroscopy, resolved from the signals of the dimer complexes with maximum around 2112 cm−1. Quantum chemical calculations using the B3LYP + D3 model with counterpoise correction predict that the two most stable dimers are of the π-stacked variety, closely followed by dimers with intermolecular CH⋯N hydrogen bonding; the predicted red shifts of the CH stretching wavenumbers due to hydrogen bonding are in the range 54–120 cm−1. No species with obvious hydrogen bonding involving the CC or pyridine π-systems as acceptors are predicted. Dimerization constant at 25 °C is estimated to be K 2 = 0.13 ± 0.01 mol−1 dm3.
      Graphical abstract image

      PubDate: 2018-02-05T10:06:14Z
      DOI: 10.1016/j.saa.2018.01.046
      Issue No: Vol. 195 (2018)
       
  • Imidazole and beta-carotene photoprotection against photodynamic therapy
           evaluated by synchrotron infrared microscopy
    • Authors: Gabriela N. Bosio; Julieta Parisi; Fernando S. García Einschlag; Daniel O. Mártire
      Pages: 53 - 61
      Abstract: Publication date: 15 April 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 195
      Author(s): Gabriela N. Bosio, Julieta Parisi, Fernando S. García Einschlag, Daniel O. Mártire
      In order to better understand the role of β-carotene and imidazole on the Photodynamic Therapy (PDT) mechanism, synchrotron infrared microscopy was used to detect the associated intracellular biochemical modifications following the visible light irradiation of HeLa cells incubated with these compounds as typical hydrophobic and hydrophilic singlet oxygen quenchers, respectively. For this purpose, PDT was performed employing the hydrophilic sensitizer 5,10,15,20-Tetrakis (1-methyl-4-pyridinio) porphyrin tetra (p-toluenesulfonate), TMPyP, and the hydrophobic sensitizer 5-(4-Methoxycarboxyphenyl)-10,15,20-triphenyl-21H,23H–porphyrin. The single cell IR spectra of PDT-treated, PDT plus quencher-treated and control HeLa cells were recorded at the SOLEIL Synchrotron Infrared SMIS beamline targeting specifically the cell nucleus. Principal Component Analysis (PCA) was used to assess the IR spectral changes. PCA revealed that there is a frequency shift of the protein Amide I vibrational band for the assays with the TMPyP sensitizer, indicating changes in the protein secondary structures of the PDT-treated cancer cells compared to the controls. In addition, the scores in those cells treated with both quenchers appear to be similar to the controls indicating a photoprotective effect. Comparative experiments carried out with SKMEL-28 and HaCat cells showed non- significant photoprotective effects of β-carotene and imidazole.
      Graphical abstract image

      PubDate: 2018-02-05T10:06:14Z
      DOI: 10.1016/j.saa.2018.01.027
      Issue No: Vol. 195 (2018)
       
  • Solid state speciation of uranium and its local structure in Sr2CeO4 using
           photoluminescence spectroscopy
    • Authors: M. Sahu; Santosh K. Gupta; D. Jain; M.K. Saxena; R.M. Kadam
      Pages: 113 - 119
      Abstract: Publication date: 15 April 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 195
      Author(s): M. Sahu, Santosh K. Gupta, D. Jain, M.K. Saxena, R.M. Kadam
      An effort was taken to carry our speciation study of uranium ion in technologically important cerate host Sr2CeO4 using time resolved photoluminescence spectroscopy. Such studies are not relevant only to nuclear industry but can give rich insight into fundamentals of 5f electron chemistry in solid state systems. In this work both undoped and varied amount of uranium doped Sr2CeO4 compound is synthesized using complex polymerization method and is characterized systematically using X-ray diffraction (XRD), Raman spectroscopy, impedance spectroscopy and scanning electron microscopy (SEM). Both XRD and Raman spectroscopy confirmed the formation of pure Sr2CeO4 which has tendency to decompose peritectically to SrCeO3 and SrO at higher temperature. Uranium doping is confirmed by XRD. Uranium exhibits a rich chemistry owing to its variable oxidation state from +3 to +6. Each of them exhibits distinct luminescence properties either due to f-f transitions or ligand to metal charge transfer (LMCT). We have taken Sr2CeO4 as a model host lattice to understand the photophysical characteristics of uranium ion in it. Emission spectroscopy revealed the stabilization of uranium as U (VI) in the form of UO6 6− (octahedral uranate) in Sr2CeO4. Emission kinetics study reflects that uranate ions are not homogeneously distributed in Sr2CeO4 and it has two different environments due to its stabilization at both Sr2+ as well as Ce4+ site. The lifetime population analysis interestingly pinpointed that majority of uranate ion resided at Ce4+ site. The critical energy-transfer distance between the uranate ion was determined based on which the concentration quenching mechanism was attributed to electric multipolar interaction. These studies are very important in designing Sr2CeO4 based optoelectronic material as well exploring it for actinides studies.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
      DOI: 10.1016/j.saa.2018.01.048
      Issue No: Vol. 195 (2018)
       
  • The E3Σ1+ (63S1)←A3Π0+(53P1) transition in CdAr revisited: The
           spectrum and new analysis of the E3Σ1+ Rydberg state interatomic
           potential
    • Authors: Koperski
      Abstract: Publication date: 5 May 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 196
      Author(s): T. Urbańczyk, M. Krośnicki, A. Kędziorski, J. Koperski
      Revisited study of the E3Σ1 + (63S1)←A3Π0+(53P1) transition in CdAr using both theoretical and experimental approach is presented. Systematic detection of the E3Σ1 + in,υ'←A3Π0+,υ″=6 transition frequencies with higher accuracy and spectrally narrower laser extended and improved analysis and simulation of the LIF excitation spectrum. More consistent characterization of the E3Σ1 + in-Rydberg state inner well using inversed perturbation approach methodology was achieved. Free←bound transitions in the E3Σ1 + in ←A3Π0+,υ″=6 excitation were taken into account in the analysis and simulation of the recorded spectrum. The updated spectroscopic characterization of the A3Π0+ state was also revisited.
      Graphical abstract image

      PubDate: 2018-02-26T02:06:06Z
       
  • Outside Front Cover
    • Abstract: Publication date: 15 April 2018
      Source:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 195


      PubDate: 2018-02-26T02:06:06Z
       
 
 
JournalTOCs
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Email: journaltocs@hw.ac.uk
Tel: +00 44 (0)131 4513762
Fax: +00 44 (0)131 4513327
 
Home (Search)
Subjects A-Z
Publishers A-Z
Customise
APIs
Your IP address: 54.156.37.174
 
About JournalTOCs
API
Help
News (blog, publications)
JournalTOCs on Twitter   JournalTOCs on Facebook

JournalTOCs © 2009-