Two effective post-filtering strategies for improving direct sampling methods

In this paper, we introduce two novel strategies to reduce artifacts in the direct sampling type methods (DSM). The newly proposed techniques can essentially reduce the artifacts and provide more accurate and reliable physical profiles of the scatterers compared with the original DSM. The techniques can find wide applications in the inverse scattering problems. Moreover, the novel techniques exhibit several strengths: direct, stable, robust, and ease of implementation.     

Accurate quantification of freely dissolved organochlorine pesticides in water in the presence of dissolved organic matter using triolein-embedded cellulose acetate membrane

A novel method is described using triolein-embedded cellulose acetate membrane (TECAM) for accurate determination of the freely dissolved fraction of organochlorine pesticides (OCPs) in waters rich in dissolved organic matter (DOM). The performance of the method was tested with an air-bridge system for extracting OCPs from aqueous solutions with and without humic acid. In addition, the partition coefficients between humic acid and water (K _docs) for 20 OCPs were determined by TECAM with negligible depletion extraction. Results show that TECAM predominantly extracts the freely dissolved compounds and its extraction efficiency decreases significantly with an increase in concentration of humic acid in water. The proposed methodology is suitable for facile laboratory K _doc measurement for moderate to high hydrophobic compounds (log K _ow > 4). The linear relationship between log K _ow and log K _doc obtained in this study agrees well with the results reported earlier. The kinetic uptake rate constants (k _us) and TECAM–water partition coefficients (K _TECAMs) for the 20 OCPs were obtained using the controlled laboratory continuous-flow and static exposure system, respectively. These calibration parameters were used in the field experiment to estimate the freely dissolved concentrations of OCPs in the water of Taihu Lake in China. Our results show that TECAM can be used successfully to determine the freely dissolved OCPs in aquatic environments containing DOM, and the method is particularly suited for long-term water sampling. Figure Schematic diagram of water sampling with a triolein-embedded cellulose acetate membrane (TECAM)     

Distributions of Random Partitions and Their Applications

Assume that a random sample of size m is selected from a population containing a countable number of classes (subpopulations) of elements (individuals). A partition of the set of sample elements into (unordered) subsets, with each subset containing the elements that belong to same class, induces a random partition of the sample size m, with part sizes {Z ₁,Z ₂,...,Z _N } being positive integer-valued random variables. Alternatively, if N _j is the number of different classes that are represented in the sample by j elements, for j=1,2,...,m, then (N ₁,N ₂,...,N _m ) represents the same random partition. The joint and the marginal distributions of (N ₁,N ₂,...,N _m ), as well as the distribution of are of particular interest in statistical inference. From the inference point of view, it is desirable that all the information about the population is contained in (N ₁,N ₂,...,N _m ). This requires that no physical, genetical or other kind of significance is attached to the actual labels of the population classes. In the present paper, combinatorial, probabilistic and compound sampling models are reviewed. Also, sampling models with population classes of random weights (proportions), and in particular the Ewens and Pitman sampling models, on which many publications are devoted, are extensively presented.      

Protein folding pathways extracted by OFLOOD: Outlier FLOODing method

The Outlier FLOODing method (OFLOOD) is proposed as an efficient conformational sampling method to extract biologically rare events such as protein folding. In OFLOOD, sparse distributions (outliers in the conformational space) were regarded as relevant states for the transitions. Then, the transitions were enhanced through conformational resampling from the outliers. This evidence indicates that the conformational resampling of the sparse distributions might increase chances for promoting the transitions from the outliers to other meta‐stable states, which resembles a conformational flooding from the outliers to the neighboring clusters. OFLOOD consists of (i) detections of outliers from conformational distributions and (ii) conformational resampling from the outliers by molecular dynamics (MD) simulations. Cycles of (i) and (ii) are simply repeated. As demonstrations, OFLOOD was applied to folding of Chignolin and HP35. In both cases, OFLOOD automatically extracted folding pathways from unfolded structures with ns‐order computational costs, although µs‐order canonical MD failed to extract them. © 2014 Wiley Periodicals, Inc.     

Local conformational dynamics regulating transport properties of a Cl−/H+ antiporter

ClC-ec1 is a Cl⁻/H⁺ antiporter that exchanges Cl⁻ and H⁺ ions across the membrane. Experiments have demonstrated that several mutations, including I109F, decrease the Cl⁻ and H⁺ transport rates by an order of magnitude. Using reactive molecular dynamics simulations of explicit proton transport across the central region in the I109F mutant, a two-dimensional free energy profile has been constructed that is consistent with the experimental transport rates. The importance of a phenylalanine gate formed by F109 and F357 and its influence on hydration connectivity through the central proton transport pathway is revealed. This work demonstrates how seemingly subtle changes in local conformational dynamics can dictate hydration changes and thus transport properties. © 2019 Wiley Periodicals, Inc.     

Non-Stationary Complementary Non-Uniform Sampling (NOSCO NUS) for Fast Acquisition of Serial 2D NMR Titration Data

NMR spectroscopy offers unique benefits for ligand binding studies on isotopically labelled target proteins. These benefits include atomic resolution, direct distinction of binding sites and modes, a lowest detectable affinity limit, and function independent setup. Yet, retracing protein signal assignments from apo to holo states to derive exact dissociation constants and chemical shift perturbation amplitudes (for ligand docking and structure-based optimization) requires lengthy titration series of 2D heteronuclear correlation spectra at variable ligand concentration that may exceed the protein's lifetime and available spectrometer time. We present a novel method to overcome this critical limitation, based on non-stationary complementary non-uniform sampling (NOSCO NUS) combined with a robust particle swarm optimization algorithm. We illustrate its potential in two challenging studies with very distinct protein sizes and binding affinities, showing that NOSCO NUS can reduce measurement times by an order of magnitude to make such highly informative NMR titration studies more broadly feasible.     

Gas-phase combination reactions of SF4 and SF5 with F in plasmas of SF6

Reactions of both SF₄ and SF₅ with F have been studied at 295 K in a gas-flow reactor sampled by a mass spectrometer. The rate coefficient for the combination reaction of F with SF₄ to produce SF₅ was found to increase from (0.9 to 3.0)×10^–12 cm³ s^–1 when the helium bath gas number density was increased from (2 to 26)×10¹⁶ cm^–3. The values obtained here are three orders of magnitude higher than a recent estimate of the high-pressure value based on the modelling of photochemical studies. The experimental results have been compared with RRKM and master equation calculations in which a simplified Gorin model has been used to determine the structure of the transition state. These calculations show that reasonable agreement can be obtained between the experimental data and the calculation if a small (2 KJ/mol) activation energy is assumed. The rate coefficient for the reaction between SF₅ and F to produce SF₆ was found to be independent of helium bath gas number density within the range given above. The value obtained for the rate coefficient was 9×10^–12 cm³ s^–1 with an uncertainty of a factor of 2. This value is close to that of 1×10^–11 cm³ s^–1 computed from the simplified Gorin model and to the value of 1.7×10^–11 cm³ s^–1 deduced from modelling of photochemical experiments.     

Chromatographic peak broadening with a lab-made splitter: Reproducibility and accuracy studies

Sample inlet splitters are used in capillary column gas chromatography. We have investigated the sample band broadening in the splitter and studied reproducibility and accuracy in quantitative analysis using a simple lab-made splitter. It was found that the results were dependent upon the operating conditions such as split ratio, splitter temperature, glass wool plug, injected sample volume and solvent.     

Using a natural deconvolution for analysis of perturbed integer sampling in shift-invariant spaces

An important cornerstone of both wavelet and sampling theory is shift-invariant spaces, that is, spaces V spanned by a Riesz basis of integer-translates of a single function. Under some mild differentiability and decay assumptions on the Fourier transform of this function, we show that V also is generated by a function with Fourier transform for some g with . We explain why analysis of this particular generating function can be more likely to provide large jitter bounds ε such that any f∈V can be reconstructed from perturbed integer samples f(k+εk) whenever supk∈Z|εk|?ε. We use this natural deconvolution of to further develop analysis techniques from a previous paper. Then we demonstrate the resulting analysis method on the class of spaces for which g has compact support and bounded variation (including all spaces generated by Meyer wavelet scaling functions), on some particular choices of φ for which we know of no previously published bounds and finally, we use it to improve some previously known bounds for B-spline shift-invariant spaces.     

Non-Iterative Regularized reconstruction Algorithm for Non-CartesiAn MRI: NIRVANA

We introduce a novel noniterative algorithm for the fast and accurate reconstruction of nonuniformly sampled MRI data. The proposed scheme derives the reconstructed image as the nonuniform inverse Fourier transform of a compensated dataset. We derive each sample in the compensated dataset as a weighted linear combination of a few measured k-space samples. The specific k-space samples and the weights involved in the linear combination are derived such that the reconstruction error is minimized. The computational complexity of the proposed scheme is comparable to that of gridding. At the same time, it provides significantly improved accuracy and is considerably more robust to noise and undersampling. The advantages of the proposed scheme makes it ideally suited for the fast reconstruction of large multidimensional datasets, which routinely arise in applications such as f-MRI and MR spectroscopy. The comparisons with state-of-the-art algorithms on numerical phantoms and MRI data clearly demonstrate the performance improvement.