Search results for "Fourier transform"
showing 10 items of 1138 documents
On new efficient algorithms for PIMC and PIMD
2002
Abstract The properties of various algorithms, estimators, and high-temperature density matrix (HTDM) decompositions relevant for path integral simulations are discussed. It is shown that Fourier accelerated path integral molecular dynamics (PIMD) completely eliminates slowing down with increasing Trotter number P . A new primitive estimator of the kinetic energy for use in PIMD simulations is found to behave less pathologically than the original virial estimator. In particular, its variance does not increase significantly with P . Two non-primitive HTDM decompositions are compared as well: one decomposition used in the Takahashi Imada algorithm and another one based on an effective propaga…
Heisenberg Uncertainty Relation in Quantum Liouville Equation
2009
We consider the quantum Liouville equation and give a characterization of the solutions which satisfy the Heisenberg uncertainty relation. We analyze three cases. Initially we consider a particular solution of the quantum Liouville equation: the Wigner transformf(x,v,t) of a generic solutionψ(x;t) of the Schrödinger equation. We give a representation ofψ(x,t) by the Hermite functions. We show that the values of the variances ofxandvcalculated by using the Wigner functionf(x,v,t) coincide, respectively, with the variances of position operatorX^and conjugate momentum operatorP^obtained using the wave functionψ(x,t). Then we consider the Fourier transform of the density matrixρ(z,y,t) =ψ∗(z,t)…
Characterization of complexes formed between [Me2Sn(IV)]2+ and carboxymethylcelluloses.
2006
Complexes formed between carboxymethylcellulose (CMC) and the [Me(2)Sn(IV)]2+ cation have been prepared in the solid state and characterized by FTIR and Mossbauer spectroscopy. The complexes contained CMC with varying molar weight and degree of carboxylation, and the complexes were isolated both from acidic and from neutral solutions at varying metal-to-ligand ratios. The characteristic vibration bands of the ligands were identified from their pH-dependent FTIR spectra. In the organotin(IV) complexes obtained at pH approximately 2, the -COO- moieties were found to be coordinated in a monodentate manner, and the band characteristic of the protonated (unbound) -COO- group(s) was also identifi…
First‐Derivative Fourier‐Transform Infrared Determination of Oxadiazon in Commercial Herbicide Formulations
2008
Abstract A Fourier‐transform infrared (FTIR) method has been developed for the quantification of oxadiazon in herbicide formulations. The method involves the extraction of the active ingredient by sonication of the samples with CHCl3 and direct measurement of the peak area values in first‐order derivate spectra from 1770 cm−1 to 1774 cm−1 corrected with a baseline point located at 1950 cm−1 and after a 5‐point smoothing. A limit of detection (3 s) of 0.03 mg g−1 and a typical relative standard deviation (RSD) of 1.3% were found. Results obtained were comparable with those found by liquid chromatography with UV detection. The proposed method involves a 7‐times reduction in solvent consumptio…
Determination of nitrogen in hydrolyzed protein formulations by continuous vapour phase FTIR.
2006
An on-line system with vapour generation (VG) and Fourier transform infrared (FTIR) spectrometric detection has been developed for the determination of free ammonium and organic nitrogen in agrochemical formulations containing hydrolyzed proteins. Commercial samples were digested, in batch mode, with sulphuric acid and the obtained solution was alkalinized on-line to transform the NH(4)(+) to NH(3) that was continuously monitored by FTIR. Free ammonium was determined in the same system after simple dilution of undigested samples with water. Different gas phase separators were assayed in order to introduce gaseous NH(3) into a home made IR gas cell of 10 cm pathlength, where the correspondin…
Selection of calibration set samples in determination of olive oil acidity by partial least squares–attenuated total reflectance–Fourier transform in…
2003
Abstract A chemometric method has been applied for the determination of the free fatty acid (FFA) concentration in commercial olive oil samples of different types an origins by using Fourier transform infrared spectroscopy (FTIR) attenuated total reflectance (ATR) measurements. Different methods for selecting the training set, including hierarchical cluster analysis, were applied and compared. The prediction capabilities of partial least squares (PLS) multivariate calibration methods, net analyte signal (NAS) preprocessing followed by PLS or classical least squares (CLS) regression method of ATR–FTIR data were evaluated. Several aspects, like spectral range to be considered, different prepr…
Determination of carbonates in waters by on-line vapor generation FTIR
1998
Abstract An electrically heated gas-permeation unit (GPU) has been employed for the vapor-generation Fourier transform infrared (FTIR) determination of total carbonate in waters. The developed method is based on the simultaneous injection of 100 μ l sample and 100 μ l nitric acid in a two-channel manifold with a merging zone, which provides the generation of CO 2 through the GPU, heated at 90°C, from which CO 2 is swept by a stream of N 2 to a long-path infrared gas cell. Absorbance measurements were made in the range from 2500 to 2150 cm −1 and the corresponding flow injection recordings were obtained as a function of time. The areas of these peaks are interpolated in a calibration equatio…
The volatile inventory (F, Cl, Br, S, C) of magmatic apatite: An integrated analytical approach
2012
Abstract Apatite is ubiquitous in a wide range of magmatic rocks and its F–Cl–Br–S systematics can be used to decipher e.g., mixing processes within a magmatic complex and may give insights into fluid un-mixing and degassing processes during the emplacement and cooling of plutonic rocks. In this study, we analyzed a F-apatite (Durango, Mexico), a Cl-apatite (Odegarden, Norway) and apatites from five plutonic samples from the alkaline Mt. Saint Hilaire Complex (Canada) by means of Electron Microprobe Analysis (EPMA), Laser Ablation ICP-MS (LA-ICP-MS), Secondary Ion Mass Spectrometry (SIMS), pyrohydrolysis combined with ion chromatography, Fourier Transformed Infrared Spectroscopy (FTIR), Ins…
Multicommutation Fourier transform infrared determination of benzene in gasoline
2004
A fully mechanized method to determine benzene in motor gasolines has been developed based on the use of Fourier transform infrared spectroscopy (FT-IR) and multicommutation. The flow network comprised a set of three-way solenoid valves and was controlled by means of a microcomputer furnished with an electronic interface and running by a software written in QUICK BASIC 4.5. The flow network and control software were designed to implement the multicommutation approach providing facilities to handle sample and reagent solutions, so that, sample dilution, external calibration and standard addition could be easily performed on-line. The method permits the direct determination of benzene without…
Vibrational Spectrometry Strategies for Quality Control of Procymidone in Pesticide Formulations
2005
Abstract Two vibrational spectrometry–based methodologies were developed for procymidone determination in wettable powdered pesticide formulations. The Fourier‐transform infrared (FTIR) procedure was based on the selective extraction of procymidone by chloroform and determination by peak area measurement between 1451 and 1441 cm−1, using a baseline correction established between 1490 and 1410 cm−1, and a precision of 0.4% and a limit of detection of 0.01% w/w procymidone for a sample mass of 25 mg were obtained. For FT‐Raman determination, the selected conditions were peak area measurement between 1005 and 995 cm−1 Raman shift, with a baseline correction fixed between 1030 and 947 cm−1, and…