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.     

A Comparative Analysis of Crystal Lattice Topology in Molybdates and Binary Compounds

A method for topological analysis of crystal structures using graph theory and the IsoTest program is described. Topological analysis and comparison of crystal structures for 34 ordinary and 62 binary molybdates, 2486 compounds A_yX_z, and previously studied anhydrous sulfates using the structural topological program complex TOPOS are reported. Topological relationships between the above classes of compounds are revealed and discussed. The topology of ion sublattices in molybdates is analyzed. Ion sublattices constructed according to the closest-packing motifs may be isolated in 34 of 96 compounds.     

A simple program in “basic” language for analysis of gamma-spectra using an on-line minicomputer

A program in “INSTRUMENT BASIC” language is proposed for analysis of gamma-ray spectra obtained with Ge(Li) detectors and accumulated in multichannel analysers on-line with minicomputers. The program locates the peaks, evaluates the corresponding energy values, the net peak areas and the standard deviations on the areas.     

The influence of scattering processes in quantitative X-ray fluorescence analysis

Existing theory was used to develop a fundamental parameter (FP) computer program for quantitative X-ray fluorescence (XRF) spectrometry in which scattering interactions are taken into account. The program is suited for polychromatic radiation and composite samples and is used to estimate the errors that result from neglecting the scattering contributions in the analysis of samples in a low Z matrix when the spectrometer is calibrated either on pure elements or on standards similar to the samples.     

Electron tunneling in proteins program

We developed a unique integrated software package (called Electron Tunneling in Proteins Program or ETP) which provides an environment with different capabilities such as tunneling current calculation, semi‐empirical quantum mechanical calculation, and molecular modeling simulation for calculation and analysis of electron transfer reactions in proteins. ETP program is developed as a cross‐platform client‐server program in which all the different calculations are conducted at the server side while only the client terminal displays the resulting calculation outputs in the different supported representations. ETP program is integrated with a set of well‐known computational software packages including Gaussian, BALLVIEW, Dowser, pKip, and APBS. In addition, ETP program supports various visualization methods for the tunneling calculation results that assist in a more comprehensive understanding of the tunneling process. © 2016 Wiley Periodicals, Inc.     

Validation of a computer program for atomic absorption analysis

 The approach to validation of a computer program for an analytical instrument as a component of the analytical method (using this instrument with the program) is discussed. This approach was used for validating a new program for atomic absorption analysis. The validation plan derived from this approach was based on minimising the influence of all steps of the analytical procedure on the analytical results obtained by the method. In this way significant changes in the results may be caused only by replacement of the previous program by the new one. The positive validation conclusion was based on the comparison of the results of the analysis of suitable reference materials obtained with the new program and with its precursor in the same conditions, and also on comparison of their deviations from the accepted reference values for these materials, with the corresponding uncertainties. Received: 25 January 1997 Accepted: 14 March 1997     

Spectroscopic data processing. NMRI software and its applications in chemistry and biophysics

The NMRI software system (previously known as ORACLE) is a large modular FORTRAN 77 program for reduction of spectroscopic data from Fourier transform NMR experiments, although the program is applicable to other types of spectroscopy. NMRI features include: (1) implementation of powerful algorithms for optimization of data content; (2) routines for high accuracy quantitation of spectral features, including quantitative separation of over-lapping lines; (3) versatile output routines including color graphics and multi-format hard copy; (4) extensive user prompting and automation control.NMRI is being used in a variety of chemical and biological applications. Examples include quantitation of metabolic NMR spectra, analysis of ¹³C NMR of double stranded DNA, and quantitative analysis of mixtures of organic compounds.     

Computer program for processing gamma spectra in neutron activation analysis

A program based on the method of least squares and written in the ALGOL-60 code was developed for data processing in the activation analysis of biological substances. The applicability of the program was checked on synthetic mixtures of the radioisotopes⁶⁴Cu,^69mZn and⁵⁶Mn measured with a scintillation γ-spectrometer.     

Web-based spectrum analysis software for photon activation analysis

Photon activation analysis (PAA) includes extensive data evaluation that is sensitive to error. In order to save time and minimize human error, a new computer program—photon activation analysis system (PAAS)—was designed, built and implemented using the SQL language and Asp.net technology to analyze PAA data. Given peak information from PAA spectra and aided by a photonuclear data library, the program identifies the product isotopes, recognizes the possible nuclear reactions, and evaluates the concentration of target elements. Uncertainties of concentrations are estimated using standard error propagation techniques. The program can be accessed conveniently anywhere the internet is available and gives a fast and reliable determination of the trace elemental content of samples. Furthermore, this program also allow one to search its database for the information of general photonuclear reactions (e.g. energy lines, line intensities, target and product nuclides, photonuclear reactions, cross sections, natural abundance, etc.) and estimating the activity even before the activation begins. By switching the nuclide libraries, the program could also be expanded to neutron activation analysis and charged particle activation analysis (CPAA) without any difficulty. This program can be a versatile tool for the daily use of the nuclear and radiochemistry laboratories that conduct activation analysis.     

Polyatomic,anharmonic, vibrational–rotational analysis. Application to accurate ab initio results for formaldehyde

A computer program SURVIB is described for calculating vibrational anharmonicity constants for polyatomic molecules. The program requires as input a grid of calculated energies in the vicinity of a stationary point. This grid is fit, in a least squares sense, to a polynomial function of the internal coordinates. This analytic representation of the energy surface is employed in a normal mode analysis, and the energy is reexpanded as a polynominal function of the normal mode coordinates (expressed as vectors in the mass-weighted atomic Cartesian coordinate space). The resulting coefficients are used in a second-order perturbation theory analysis to obtain the vibrational anharmonicity constants. Also reported is an application of this program to formaldehyde employing ab initio, RHF , MP 2, MP 3, and RHF -CI calculations. The spectroscopic constants obtained for H₂CO are in good agreement with experimentally derived values recently reported by Reisner.     

Automatic analysis of n.m.r. spectra; a practical application to the spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde

The capabilities of a novel computer program for the ‘automatic analysis of n.m.r. spectra’ [J. Magn. Reson. 19 , 67 (1975)] are demonstrated in the analysis of the experimental spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde. In both cases solutions are found by starting from parameters which do not allow a line assignment. The fitting procedure is described in detail and the conclusion is reached that the program is a typical search program which is able to find, fully automatically, parameters which are unknown in principle. However, for reasons of efficiency, a certain amount of interaction between the computer and the spectroscopist is desirable. The structural results indicate that in both molecules, which are assumed to be planar, the O-trans-configuration vastly predominates and that the benzene rings are considerably distorted.     

Reference program for molecular calculations with Slater-type orbitals

A program for computing all the integrals appearing in molecular calculation with Slater-type orbitals is reported. The program is mainly intended as a reference for testing and comparing other algorithms and techniques. An analysis of the performance of the program is presented, paying special attention to the computational cost and the accuracy of the results. Results are also compared with others obtained with Gaussian basis sets of similar quality. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1284–1293, 1998     

Infia—program for rotational analysis of linear molecule spectra

A software package for spectral rotation analysis is described. The Infia a program features multiple simultaneous views of the analysis data, including a spectrum view with assignment markers; a Loomis–Wood-type view; and lists of assignments, bands, and vibrational states. Automatic combination difference prediction and parameter calculation are included for linear molecules, but the program can also be used to assign spectra for symmetric top molecules. The interactive nature of the program combined with the high level of automation makes possible rapid and reliable analyses even for difficult spectra with many overlapping bands and high peak densities. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 610–622, 1999     

A PC-Program for the Calculation of Neutron Flux and Element Contents Using the ki-Method of Neutron Activation Analysis

A computer program is described, which calculates the induced activities of isotopes after irradiation in a known neutron field, thermal and epithermal neutron fluxes from the measured induced activities and from nuclear data of 2–4 monitor nuclides as well as the element concentrations in samples irradiated together with the monitors. The program was developed for operation in Windows 3.1 (or higher). The application of the program for neutron activation analysis allows to simplify the experimental procedure and to reduce the time. The program was tested by measuring different types of standard reference materials at the FRJ-2 (Research Centre, Jülich, Germany) and Triga (University Mainz, Germany) reactors. Comparison of neutron flux parameters calculated by this program with those calculated by a VAX program developed at the Research Centre, Jülich was done. The results of testing seem to be satisfactory.     

The use of the <Emphasis Type="Italic">k</Emphasis><Subscript>0</Subscript>-IAEA program in NIRR-1 NAA laboratory

The k ₀-IAEA program developed for implementation of the single comparator instrumental neutron activation analysis method (k ₀-INAA) has been used for elemental analysis with NIRR-1 irradiation and counting facilities. The existing experimental protocols for routine analysis based on the relative method were used to test the capability and reliability of the program for the analyses of geological and biological samples. The Synthetic Multi-element Standards (SMELS) types I, II and III recommended by the international k ₀ user community for the validation of k ₀-NAA method in NAA laboratories, furthermore, the following standard reference materials: NIST-1633b (Coal Fly Ash) and IAEA-336 (Lichen) were analyzed. Results obtained with the version 3.12 of the k ₀-IAEA program were found to be in good agreement with the data obtained with the established relative method using WINSPAN-2004 software. Detection limits for elemental analysis of geological and biological samples with NIRR-1 facilities are provided.     

AGANTG: a Microsoft EXCEL 5.0-visual basic routine for the analysis of dose-response data

A Microsoft EXCEL 5.0 program was developed to evaluate data from biochemical and functional bioassays, an important step in drug discovery. The program accommodates both agonist and antagonist data. The program, written entirely in Visual Basic, is compatible with both Macintosh and PC platforms. Data are conveniently entered into a worksheet following only a few simple rules. The program performs complex data analysis and outputs calculated and graphic results to EXCEL worksheets. A set-up routine with a convenient dialog box offers the user controls regarding data analysis and results formats. After determining if the data are from an agonist or antagonist assay, the program automatically performs the analysis and outputs results in the proper format. Calculations support Schild analysis for antagonists. An agonist and antagonist were analyzed to illustrate program usage and results generated by the analysis. EXCEL-Visual Basic is a useful and convenient tool for evaluating bioassay data. Data entry is greatly simplified and custom reports can be generated with relative ease. Data are stored in a format that allows for easy editing re-analysis.     

ROMOS: A new computer code for nuclide identification and concentration calculation in NAA using the k0-concept

The program ROMOS and the assisting program RECAL are presented. These programs were designed to facilitate nuclide identification and concentration calculation in NAA using the k₀-concept. For nuclide identification classical tests (energy match, decay factor) are complemented with a test of the saturation factor including the sensitivity of neutron acctivation analysis for the candidate nuclide. For nuclides emitting more than one gamma-energy the intensity of the observed peaks in the spectrum are compared. Thereby full account is taken of relative detection efficiency and true coincidence effects. Practical experience in using the interactive code shows that it is a convenient and time-saving working aid for an experienced experimenter.