Search results for "Spectrum analysis"
showing 10 items of 287 documents
Vibrational analysis of iron and zinc phosphate conversion coating constituents
2001
Abstract The FT-MIR/FT-FIR and NIR-FT-Raman spectra of orthorhombic α -Zn 3 (PO 4 ) 2 ·4H 2 O (α-hopeite) and monoclinic Zn 2 Fe(PO 4 ) 2 ·4H 2 O (phosphophyllite), including deuterated samples, have been measured in the polycrystalline state at room temperature and below. The distribution of vibrational levels was related to the results of complete unit-cell group analyses. The number of uncoupled OD stretching modes of α-hopeite (isotopically dilute samples) strongly exceeds that expected from the number of hydrogen positions of the structure reported. In contrast, unequivocal assignment of the four hydrogen bonds of phosphophyllite has been performed. The distortion of the phosphate tetr…
Combining Pharmacokinetics and Vibrational Spectroscopy: MCR-ALS Hard-and-Soft Modelling of Drug Uptake In Vitro Using Tailored Kinetic Constraints
2022
Raman microspectroscopy is a label-free technique which is very suited for the investigation of pharmacokinetics of cellular uptake, mechanisms of interaction, and efficacies of drugs in vitro. However, the complexity of the spectra makes the identification of spectral patterns associated with the drug and subsequent cellular responses difficult. Indeed, multivariate methods that relate spectral features to the inoculation time do not normally take into account the kinetics involved, and important theoretical information which could assist in the elucidation of the relevant spectral signatures is excluded. Here, we propose the integration of kinetic equations in the modelling of drug uptake…
Spectral broadening of the Soret band in myoglobin: an interpretation by the full spectrum of low-frequency modes from a normal modes analysis.
2005
In this work the temperature dependence of the Soret band line shape in carbon-monoxy myoglobin is re-analyzed by using both the full correlator approach in the time domain and the frequency domain approach. The new analyses exploit the full density of vibrational states of carbon-monoxy myoglobin available from normal modes analysis, and avoid the artificial division of the entire set of vibrational modes coupled to the Soret transition into "high-frequency" and "low-frequency" subsets; the frequency domain analysis, however, makes use of the so-called short-times approximation, while the time domain one avoids it. Time domain and frequency domain analyses give very similar results, thus s…
Raman Monitoring of Strain Induced Effects in Mechanically Deposited Single Layer Graphene
2012
Graphene is a two dimensional building block for carbon allotropes of many other dimensionality and shows remarkable electronic and optical properties that attract enormous interest. In order to make graphene useful for real technology, a control of its electronic and mechanical properties is a must. In this respect, a crucial step for the use of graphene layers in device fabrication is the deposition onto suitable substrates, understanding the interaction with them. Micromechanical cleavage of graphite has been used to produce high-quality graphene sheets. The aim of this work is to study the strain effects induced in graphene by the deposition process using Raman spectroscopy and scanning…
OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory
2011
The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 A for C40H20, C80H20, and C140H20) and with 1–10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/6-31G* level, and the energy associated with the attachment of the OH substituent was determined. The OH-group attachment energy was compared with the OH functionalization of phenanthrene and picene models and with previous results for zigzag (9.0) SWCNT systems. In comparison to zigzag SWCNTs, the armchair form is more (by about 5 to 10 kcal mol−1) reactive toward hydroxylation. Figure The structures of ide…
An experimental comparison of the K- and L-Auger electron spectra generated in the decays of 140Nd and 111In
2005
The low-energy electron spectra generated in the decay of 140Nd have been measured using a combined electrostatic spectrometer adjusted to the 4, 7, and 35 eV instrumental resolution. In order to estimate the therapeutic potential of low-energy electrons associated with the decay of 140Nd, similar experiments have been performed with 111In. Relative Auger electron intensity ratios per decay are: 111In(K-Auger)/140Nd(K-Auger)=1.47(12), 111In(L-Auger) /140Nd(L-Auger)=1.1(4), and 111In(L-Auger [2.8-7 keV])/140Nd(L-Auger [2.8-7 keV])=0.24(11). The obtained K-Auger group intensity ratios have been compared with results of calculations. The good agreement found for the experimental and estimated …
Combination of acoustic levitation with small angle scattering techniques and synchrotron radiation circular dichroism. Application to the study of p…
2016
Abstract Background The acoustic levitation technique is a useful sample handling method for small solid and liquids samples, suspended in air by means of an ultrasonic field. This method was previously used at synchrotron sources for studying pharmaceutical liquids and protein solutions using x-ray diffraction and small angle x-ray scattering (SAXS). Methods In this work we combined for the first time this containerless method with small angle neutron scattering (SANS) and synchrotron radiation circular dichroism (SRCD) to study the structural behavior of proteins in solutions during the water evaporation. SANS results are also compared with SAXS experiments. Results The aggregation behavi…
Molecule non-radiative coupling to a metallic nanosphere: an optical theorem treatment.
2009
The non-radiative coupling of a molecule to a metallic spherical particle is approximated by a sum involving particle quasistatic polarizabilities. We demonstrate that energy transfer from molecule to particle satisfies the optical theorem if size effects corrections are properly introduced into the quasistatic polarizabilities. We hope that this simplified model gives valuable information on the coupling mechanism between molecule and metallic nanos-tructures available for, e.g., surface enhanced spectroscopy signal analysis.
Characterization of foxing stains in early twentieth century photographic and paper materials
2016
The subject of this present work is a group of nine historical pictures shot in Palermo by the Sicilian photographer E. Interguglielmi in 1912. They are nine matte-collodion prints mounted on the original cardboard supports and all of them show foxing stains affecting the paper surface. In order to characterise the chemical composition of the supports and investigate foxing spots, non-destructive and micro-destructive analysis were carried out. X-rays fluorescence (XRF) analysis was used to characterise the elemental composition of all the mounting boards, allowing a comparison between the foxing spots and non-affected areas. Laser-Induced Breakdown Spectroscopy was used to investigate the …
Bioactive Co(II), Ni(II), and Cu(II) Complexes Containing a Tridentate Sulfathiazole-Based (ONN) Schiff Base
2021
New Co(II), Ni(II), and Cu(II) complexes were synthesized with the Schiff base ligand obtained by the condensation of sulfathiazole with salicylaldehyde. Their characterization was performed by elemental analysis, molar conductance, spectroscopic techniques (IR, diffuse reflectance and UV–Vis–NIR), magnetic moments, thermal analysis, and calorimetry (thermogravimetry/derivative thermogravimetry/differential scanning calorimetry), while their morphological and crystal systems were explained on the basis of powder X-ray diffraction results. The IR data indicated that the Schiff base ligand is tridentate coordinated to the metallic ion with two N atoms from azomethine group and thiazole ring a…