A new microcomputer program for processing data in neutron activation analysis

A new utility program for processing data in neutron activation analysis (NAA) has been developed for use on MS-DOS microcomputers. Peak areas are read from ASCII data files of gamma-ray spectra which have been processed by a Gaussian peak fitting program, GAMANAL-PC. Elemental concentrations are then calculated by this new program, QUACANAL, via a semi-absolute algorithm that uses pre-determined activation constants. User-defined ASCII library files are employed to specify the elements of interest required for analysis, and (n, p) and (n, ) interferences are taken into account. The program has been written in turbo PASCAL, is menu driven and contains options for processing data from cyclic NAA. An interactive philosophy has been used in designing the program.Sabbatical address for 1991/1992.     

GAMANAL-PC: A program for gamma-ray spectrum analysis using a microcomputer

The gamma-ray spectrum analysis program, GAMANAL, has been modifed to operate on a microcomputer. The program uses an algorithm involving a Gaussian and a tailing term for fitting and resolving peaks obtained from spectrometers using germanium semiconductor detectors. Gamma-ray energies, intensities and absolute photon emission rates can be determined. A graphical output showing the original and fitted data can also be obtained. The results generated by the program are stored on disk as ASCII files for futher analysis. This allows the use of other computer programs and languages in tasks such as decay curve analysis, radionuclide activity measurements and neutron activation analysis.     

CINA — A program for complete instrumental neutron activation analysis with a PC-type minicomputer

A program has been developed to use a PC-type minicomputer for instrumental neutron activation analysis. The program has the capacity for photopeak search, peak area computation, and element concentration determination using the single comparator method. Analysis time for a 4096-channel spectrum containing 20 photopeaks is about 4 minutes.     

A computer program in ALGOL-60 for the location and evaluation of peaks in Ge(Li) gamma ray spectra

A program is presented for the analysis of γ-ray spectra from Ge(Li) multichannel spectrometer systems. The program is written in ALGOL-60 for off-line working with a large Philips Electrologica X8 computer. It has been extensively used in thermal neutron activation analysis practice.     

Multielement isotope dilution analysis by means of radiometric titration

A theoretical concept is derived for multielement isotope dilution analysis in a liquid-liquid extraction system. The practical performance is based on radiometric titration. To that purpose a prototype of a titration/extraction vessel with flow injection has been constructed. For calculations of the initial concentrations of the elements of interest from the experimental data, a computer program has been developed.     

A computer language for reducing activation analysis data

A program, written in FORTRAN, is described that defines a language for reducing activation analysis data. Communications are effected through commands, and these can be given in almost any order. Consistency checks are done and diagnostic messages are printed automatically to guard against the incorrect use of the commands. Default options on the commands allow instructions to be expressed concisely while providing a capability to specify details for the data reduction process. The program has been implemented on a UNIVAC 1108 computer.     

PhotochemCAD 2: a refined program with accompanying spectral databases for photochemical calculations

The PhotochemCAD program has been revised extensively. Calculations can be performed using eight modules (oscillator strength, transition dipole moment and natural radiative lifetime, Förster energy transfer, multicomponent analysis, blackbody radiator, artificial spectrum creation, transmission calculation, and analysis of energy transfer among linear multichromophore arrays). The user interface has been streamlined to facilitate visual display, operation of the various modules, input of user data via a wizard and output of spectra and calculations. The database of absorption and fluorescence spectra has been expanded to 150 photochemically relevant compounds. A database of solar spectra has been added. The program runs under Windows and is equipped with extensive literature references and help features, including a tutorial section with video files.     

Software news and updates. Carma: a molecular dynamics analysis program

A computer program has been developed to aid the analysis of molecular dynamics trajectories. The program is tuned for macromolecular large-scale problems and supports features such as removal of global translations-rotations of the solute, calculation of average distance maps and their corresponding standard deviations, calculation of the variance-covariance and cross-correlation matrices, and principal component analysis of trajectories with the added ability to create artificial trajectories based on selected eigenvectors. Limited graphics (trajectory viewing) capabilities are also available.     

计算机处理三组分重叠峰法在高效液相色谱法中的应用——钐、钆、镝的同时测定

本文以二甲酚橙为显色剂、甲醇-水(含CTMAB和缓冲溶液)为流动相,利用可编辑的时间程序求得某一保留时间和波长处的电频值对Sm、Gd、Dy混合组分体系进行了考察,提出了一种处理三组分重叠峰法的计算机程序。试验结果表明,该程序简单、快速,计算结果准确度较高。     

Application of programmed temperature decomposition to the study of solid decomposition reactions taking place through the prout and tompkins mechanism

A method has been developed to allow kinetic analysis of the Prout and Tompkins mechanism of solid decomposition reactions using a single TG diagram obtained in a linear heating program. On the other hand, provided that the nickel formate decomposition follows such a mechanism, this reaction has been used for checking the kinetic equation obtained.     

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

A mixed parallel scheme that combines message passing interface (MPI) and multithreading was implemented in the AutoDock Vina molecular docking program. The resulting program, named VinaLC, was tested on the petascale high performance computing (HPC) machines at Lawrence Livermore National Laboratory. To exploit the typical cluster‐type supercomputers, thousands of docking calculations were dispatched by the master process to run simultaneously on thousands of slave processes, where each docking calculation takes one slave process on one node, and within the node each docking calculation runs via multithreading on multiple CPU cores and shared memory. Input and output of the program and the data handling within the program were carefully designed to deal with large databases and ultimately achieve HPC on a large number of CPU cores. Parallel performance analysis of the VinaLC program shows that the code scales up to more than 15K CPUs with a very low overhead cost of 3.94%. One million flexible compound docking calculations took only 1.4 h to finish on about 15K CPUs. The docking accuracy of VinaLC has been validated against the DUD data set by the re‐docking of X‐ray ligands and an enrichment study, 64.4% of the top scoring poses have RMSD values under 2.0 Å. The program has been demonstrated to have good enrichment performance on 70% of the targets in the DUD data set. An analysis of the enrichment factors calculated at various percentages of the screening database indicates VinaLC has very good early recovery of actives. © 2013 Wiley Periodicals, Inc.     

A new computer program for QSAR-analysis: ARTE-QSAR

A new computer program has been designed to build and analyze quantitative-structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications. ARTE-QSAR produces an easy interpretable output from which the user can conclude if the obtained model is suitable for prediction and analysis.     

Calculations on partition equilibria in liquid-liquid extraction systems,applied to the separation of metal ions from aqueous solutions

A program has been developed for the calculation of partition equilibria in the case when metal ions are extracted from an aqueous phase into an immiscible organic solvent containing a chelating reagent. Given the extraction constants and the initial concentrations, titration curves are constructed which show the extraction percentage of each ion in the presence of the others. The program is applied to hypothetical situations both in activation analysis and isotope dilution analysis.     

The development of an NMR chemical shift prediction application with the accuracy necessary to grade proton NMR spectra for identity

We have developed an NMR chemical shift prediction system that enables high throughput automatic grading of NMR spectra. In support of high throughput synthetic efforts for our drug discovery program, a rapid and accurate analysis for identity was needed. The system was designed and implemented to take advantage of the NMR assignments that had been tabulated on internally generated research compounds. The system has been operational for four years and has been used in conjunction with an internally written grading program to successfully analyze several hundred thousand samples based only on their 1D ¹H spectrum. A focused test of the system's accuracy on 1006 molecules demonstrated the ability to estimate the proton chemical shift with an average error of +/?0.16 ppm. This level of chemical shift accuracy allows for reliable structure confirmation by automated analysis using only proton NMR. Copyright © 2009 John Wiley & Sons, Ltd.     

Neutron activation analysis: A simple versatile program for automated gamma spectrometry with a personal computer

A set of interactive routines has been developed to use a personal computer for instrumental neutron activation analysis. The program operates a multichannel analyzer by remote control and output concentrations, standard deviation and/or detection limit for each requested element. The program is able to combine data from several spectra, so that computation is continuous and takes less than 4 minutes for 15 elements. Reliable results have been obtained for low peak/background ratios encountered in atmospheric and marine particulate matter analyses.     

The construction of a differential thermal analyser for studying the gasification of coal under hydrogen pressure

A differential thermal analysis (DTA) device has been constructed for use up to 1000°C and 5 MPa in parallel with a two-pan thermobalance described previously. The calibration has been realised under pressure and in two different gases. A computer program leads to quantitative measurements of the heats of reaction during direct hydrogenation of coal and chars. Examples are given for hydrogasification of a Beringen Belgian coal.     

JANE—An easy to handle computer program for different levels of qualitative and quantitative gamma-ray spectra analysis

A program for a large computer coded in FORTRAN IV is described. It has been tested thoroughly on an IBM 370/155, a CDC 6400/6500 and a CDC 3300. The program consists of nine versions which can perform most aspects of the evaluation of γ-spectra, from the simple smoothing of the raw data and detection of the peaks, up to a complete qualitative and quantitative analysis of unknown samples. A new kind of two-step fitting for the calculation of the peak parameters is presented. It delivers sufficiently precise parameters for the qualitative analysis after a short first step, and if so desired, very precise ones for a quantitative analysis in the second step. Both steps together are as fast as the common one step approach. Its special features are its reliability and its easy applicability to many different purposes and equipments.     

A New General Equation of the Polarographic Waves

A new general equation of the polarographic waves that improves the accuracy of the analysis has been obtained. The theoretical approach has been developed for Current Sampled DC Polarography or TAST Polarography, and can be used to study reversible, irreversible and quasi‐reversible waves. In order to facilitate the use of the new equation proposed, we have developed a computer program, TOP v1.0. This version works on Windows 32 bits systems (95/98/NT/Xp).     

Computer estimation of dissociation constants. Part VI. Diagnostics in regression analysis of absorbance-pH curve

Nonlinear regression program DCMINOPT is introduced for numerical analysis of a set of {A, pH} data expressing a dependence of absorbance of a mixture of variously protonated light-absorbing species L, LH,..., LH_R on pH. Efficiency of the program has been examined on simulated A-pH data corrupted with artificial (generated) errors namely for a case of closely overlapping protonation equilibria. An accuracy and precision of parameters estimates have been examined and compared with those determined by another three standard algorithms DCFIT, DCMINUIT and PSEQUAD. Goodness-of-fit test brings various regression diagnostics, 3D-plots and statistical measures enabling to test and prove a reliability of a regression process and accuracy and precision of parameter estimates.     

Ab initio calculations on furan with a new computer program

Two ab initio calculations with different basis sets have been performed on the molecule furan, C₄H₄O. The calculations were done with a new computer program, REFLECT, which is presented. A preliminary analysis of the molecular wave functions has been made by looking at total and orbital energies and also by means of a population analysis. One inner shell ionization energy has been calculated by taking the difference in total energy for the molecule and the corresponding ion. The result is compared with the ionization energy obtained from Koopmans' theorem.