Phase characterization with selected area electron diffraction (SAED) represents a significant challenge when the pattern contains a substantial number of diffraction spots arranged in concentric but incomplete rings. This is a common situation when the crystallites are neither large enough to form a single crystal pattern nor sufficiently small and numerous to form continuous Debye-Scherrer rings. In such circumstances, it is often extremely difficult to distinguish between reflections belonging to a specific phase or to identify reflections that originate from secondary phases. To facilitate the process of phase identification for these kinds of multiphase samples, a macro script with the recursive acronym FINDS (FINDS Identifies Non-matrix Diffraction Spots) was developed on the ImageJ/FIJI platform. The program allows the user to mark diffraction spots of known phases by superimposed rings, making it easy to identify and address additional reflections between them. In addition to the full functionality of calculating and plotting the diffraction ring patterns of the known phases in different styles and colors, FINDS also provides tools for locating spot positions and determining the corresponding d-values of the reflections of interest. The effectiveness of this approach and of the developed program in assisting the process of phase identification with SAED patterns of multiphase samples is demonstrated by two representative examples. The macro code of FINDS is published under GNU General Public License v3.0 or later at https://doi.org/10.5281/zenodo.13748483.

We report on a new algorithm for the detection of crystallographic information in three-dimensional, as retained in atom probe tomography (APT), with improved robustness and signal detection performance. The algorithm is underpinned by one-dimensional distribution functions (DFs), as per existing algorithms, but eliminates an unnecessary parameter as compared to current methods.

By examining traditional DFs in an automated fashion in real space, rather than using Fourier transform approaches, we utilize an error metric based upon the expected value for a spatially random distribution for detecting crystallography. We show cases where the metric is able to successfully obtain orientation information, and show that it can function with high levels of additive and displacive background noise. We additionally compare this metric to Fourier transform methods, showing fewer artifacts when examining simulated datasets. An extension of the approach is used to aid the automatic detection of high-quality data regions within an entire dataset, albeit with a large increase in computational cost.

This extension is demonstrated on acquired aluminum and tungsten APT datasets, and shown to be able to discern regions of the data which have relatively improved spatial data quality. Finally, this program has been made available for use in other laboratories undertaking their own analyses.

The anthropogenic accidents in the world (including the underground emergency nuclear explosion at the site “Kraton-3” (Yakutiya) and also the recent Fukushima accident) resulted in significant environmental pollution by radionuclides, mainly long-lived 90Sr and 137Cs. One of the ways to solve this problem is the creation of “permeable reactive barriers” (PRBs). High selectivity of clinoptilolite-containing tuffs (CLT) towards Sr2+ and Cs+ radionuclides, together with their availability and reasonable cost, make possible their use as PRBs. The scales of the ion-exchange processes taking place on PRBs indicate the necessity of mathematical modelling. In this connection, Sr2+ and Cs+ ion-exchange sorption on Khonguruu CLT (Yakutiya) from solutions of various mineralizations was studied under equilibrium and non-equilibrium conditions. The physicochemical and mathematical models of the dynamic ion-exchange process and also the computer program considering both structural features of CLT (two-stage particle diffusion kinetics) and possible periodic interruptions of the process were developed. The breakthrough time of CLT as a geochemical barrier was calculated by such mathematical modelling.

We discuss the use of regression diagnostics combined with nonlinear least-squares to refine cell parameters from powder diffraction data, presenting a method which minimizes residuals in the experimentally-determined quantity (usually 2θhkl or energy, Ehkl). Regression diagnostics, particularly deletion diagnostics, are invaluable in detection of outliers and influential data which could be deleterious to the regressed results. The usual practice of simple inspection of calculated residuals alone often fails to detect the seriously deleterious outliers in a dataset, because bare residuals provide no information on the leverage (sensitivity) of the datum concerned. The regression diagnostics which predict the change expected in each cell constant upon deletion of each observation (hkl reflection) are particularly valuable in assessing the sensitivity of the calculated results to individual reflections. A new computer program, implementing nonlinear regression methods and providing the diagnostic output, is described.

In contrast with igneous and metamorphic rocks, classical petrochemical calculation methods cannot be used for tropical weathering components (saprolite, bauxitic, ferruginous, siliceous and calcareous laterite) in converting whole-rock chemical analyses into normative mineralogical weight percentages. Weathering profiles are characterized by a mixture of primary and secondary minerals, which are not considered in the classical methods of mineralogical norm calculation. A new petrochemical calculation algorithm is proposed for the conversion of whole-rock chemical analyses into weathering norm (WN) for several components of the tropical weathering profiles. The normative minerals are represented by three primary minerals, six secondary minerals, four primary/secondary mineral pairs, and five minerals which can have both primary and secondary origin. This algorithm has been used in MINNOR, a WINDOWS application written in Visual Basic, which calculates the mineralogical norm. In order to test the program, several types of different chemical weathering profiles from South America and Africa have been selected. Special attention is paid to the weathering profile from Omai, Guyana, South America.

HERB, a computer-based expert system for soybean weed management developed at North Carolina State University, was evaluated for managing weeds under Georgia conditions. The project was initiated in two phases: a) training Cooperative Extension county agents followed by evaluation in six Georgia counties and b) revision, licensing, and distribution across the state. Field evaluations indicated that HERB was not highly accurate for predicting final yield loss because of weed species senescence and environmental extremes later in the growing season. HERB generally provided a reasonable prediction for a positive economic return due to treatment approximately 60% of the time. Accuracy was directly dependent upon the accuracy of weed-free yield estimates and extremes in growing conditions. HERB should not be the sole source of weed management information but may be useful to producers and county agents where mixed or low populations of weeds exist. The program was distributed statewide in 1993 after revision, duplication, and training was completed.

Diffuse rings from amorphous materials sit on a steep background resulting in a monotonically decreasing intensity over scattering vector length, frequently with no clear local maximum that could be used to determine the center of the ring. The novelty of the method reported here is that it successful processes such weak patterns. It is based on separating the angular dependence of the positions of the maxima on the azimuthal angle in the measured two-dimensional pattern for a manually preselected peak. Both pattern center and elliptical distortion are simultaneously refined from this angular dependence. Both steps are based on nonlinear least square fitting, using the Levenberg–Marquardt method. It can be successfully applied to any amorphous patterns provided they were recorded with experimental conditions that facilitate dividing them into sectors with acceptable statistics. Patterns with the center shifted to the camera corner (recording a quadrant of a ring) can also be reliably evaluated, keeping precalibrated values of the elliptical distortion fixed during the fit. Finally, the limited number of counts in any pattern is overcome by cumulating many patterns (from equivalent areas) into a single pattern. Eliminating false effects is facilitated by masking out unwanted parts of any recorded pattern from processing.

The phase identification of a polycrystalline mixture by X-ray powder diffraction data is often requested for studying materials interesting to different scientific and technological fields: chemistry, pharmaceutics, mineralogy, archeometry, forensic science, etc. The availability of user friendly computer programs, able to carry out qualitative phase analysis in efficient and possibly automatic way, is extremely useful to the scientific community involved in powder diffraction. QUALX2.0, the evolution of QUALX, is a freely distributed software for qualitative phase analysis. Based on the traditional search–match method, it is able to manage both a commercial database (PDF-2 maintained by ICDD), and a freely available database (POW_COD generated by the structure information contained in the Crystallography Open Database). QUALX2.0 is continuously improved in terms of computing and graphic tools. Correspondingly, the database POW_COD is suitably modified to make efficient the operations of search. The search–match approach can be facilitated by the use of restraints, when available, involving the chemical composition, the kind of compound(s) (e.g., organic, inorganic, etc.), the symmetry (space group, crystal system), the unit-cell parameters and/or volume, the crystal properties (measured and/or calculated crystal density, crystal color). An outline of the main features of QUALX2.0 and an example of application is described.

Grain boundaries (GB) are characterized by disorientation of the neighboring grains and the direction of the boundary plane between them. A new approach presented here determines the projection of GB that can be used to determine the latter one. The novelty is that an additional parameter of GB is quantified in addition to the ones provided by the orientation maps, namely the width of the projection of the GB is measured from the same set of diffraction patterns that were recorded for the orientation map, without the need to take any additional images. The diffraction patterns are collected in nanobeam diffraction mode in a transmission electron microscope, pixel-by-pixel, from an area containing two neighboring grains and the boundary between them. In our case, the diffraction patterns were recorded using the beam scanning function of a commercially available system (ASTAR). Our method is based on non-negative matrix factorization applied to the mentioned set of diffraction patterns. The method is encoded in a MATLAB environment, making the results easy to interpret and visualize. The measured GB-projection width is used to determine the orientation of the GB-plane, as given in the study by Kiss et al.

Ongoing software developments for creating three-dimensional (3D) printed crystallographic models seamlessly from Crystallographic Information Framework (CIF) data (*.cif files) are reported. Color versus monochrome printing is briefly discussed. Recommendations are made on the basis of our preliminary printing efforts. A brief outlook on new materials for 3D printing is given.

A resident powder diffractometer control program is described, which allows independent use of the PC for other programs during data collection. The control program and a simple interface card were developed for the case when a PC is used to automate the DRON type diffractometers.

In this series of articles, a method is presented that performs (semi)quantitative phase analysis for nanocrystalline transmission electron microscope samples from selected area electron diffraction (SAED) patterns. Volume fractions and degree of fiber texture are determined for the nanocrystalline components. The effect of the amorphous component is minimized by empirical background interpolation. First, the two-dimensional SAED pattern is converted into a one-dimensional distribution similar to X-ray diffraction. Volume fractions of the nanocrystalline components are determined by fitting the spectral components, calculated for the previously identified phases with a priori known structures. These Markers are calculated not only for kinematic conditions, but the Blackwell correction is also applied to take into account dynamic effects for medium thicknesses. Peak shapes and experimental parameters (camera length, etc.) are refined during the fitting iterations. Parameter space is explored with the help of the Downhill-SIMPLEX. The method is implemented in a computer program that runs under the Windows operating system. Part I presented the principles, while part II elaborated current implementation. The present part III demonstrates the usage and efficiency of the computer program by numerous examples. The suggested experimental protocol should be of benefit in experiments aimed at phase analysis using electron diffraction methods.

A diet questionnaire was developed in association with a computer program to provide rapid nutritional feedback to the general public. The questionnaire was validated against 16 d of weighed diet records and biochemical variables in blood and urine. The highest Pearson correlation coefficients obtained between the questionnaire and the weighed records were for alcohol, fibre, iron, riboflavin (r 0.74, 0.67, 0.66, 0.66 respectively). Striking sex differences were shown in the results; the trend for higher correlations persisted in females. At least 65% of subjects were classified by questionnaire to within one quintile of the classification by weighed record for the majority of nutrients.