Hydrous phyllosilicate minerals exhibit many variations in unit-cell shape and symmetry, distortion due to cation ordering, polytypic repeats along Z, and lateral modulations that can affect the ease of indexing of X-ray powder diffraction patterns. In indexing the patterns of monoclinic and triclinic hydrous phyllosilicates it is important that the indices of all overlapping but nonequivalent lines be listed and used in the indexing program, with weights assigned according to their multiplicities. Deviations from orthogonal unit-cell geometry show up by a broadening or a splitting of nearly superimposed lines, as occurs also if the observed ß angle differs from that produced by a layer shift of ideal magnitude (e.g., a/3). Observed powder intensities should be correlated with those expected from the structure, and an index should not be assigned solely on the basis of the calculated d-value that is closest to that observed. Assigned indices should not violate space group extinctions. Multilayer structures show up in reflections of type k ≠ 3n for C-centered unit cells, not in 00/reflections.

X-ray powder diffraction data, including unit cell parameters and space group assignment, for the ESP15228 species of C19H34O5 formula, are here reported [a = 6.0434(6), b = 12.2543(6), c = 14.0285(8) Å, α = 86.584(3), β = 85.707(10), γ = 78.801(5)°, V = 1015.2(1) Å3, Z = 2, ρcalc = 1.152 g cm−3, and space group P-1]. All measured lines were indexed and no detectable impurities were observed.

A straightforward intuitive user-friendly compact graphical interface, PreDICT (Premier DICVOL Tool) has been developed to take full advantage of the new capabilities of the most recent version of the DICVOL14 Indexing Software. The latter, an updated version of DICVOL04, includes optimizations, e.g. for monoclinic and triclinic cases, a detailed review of the input data from the indexing solutions, cell centering tests, as well as the handling of a moderate number of impurity peaks. Among the most salient features of PreDICT, one can mention the ability (1) to use 2θ non-equistepped input 1D X-ray powder diffraction patterns as can be obtained from 2D detectors, (2) to strip laboratory data from its Kα2 contribution when present, (3) to generate 2θ equistepped output 1D X-ray powder diffraction patterns in both the “.XY” and “.GSA” formats. In addition, PreDICT allows for the following features: (1) full access to the native DICVOL14 input/output ASCII file system is retained, (2) for any selection of a DICVOL14 suggested unit cell, all predicted Bragg peaks up to a certain 2θMAX value are clearly displayed and indicated, thereby emphasizing the contribution of the unaccounted peaks (if any) to the 1D X-ray powder diffraction pattern under current investigation.

We propose a new methodology for ranking the reflectors used in traditional Hough-based indexing of electron backscatter diffraction (EBSD) patterns. Instead of kinematic X-ray or electron structure factors (Fhkl) currently utilized, we propose the integrated Kikuchi band intensity parameter (βhkl) based on integrated dynamical electron backscatter intensities. The proposed parameter is compared with the traditional kinematical intensity, $I_{hkl}^{{\rm kin}} $, as well as the average Hough transform peak intensity, $I_{hkl}^{{\rm HSP}} $ and used to index EBSD patterns for a number of different material systems of varying unit cell complexities including nickel, silicon, rutile, and forsterite. For elemental structures, βhkl closely follows the kinematical ranking. However, significant ranking differences arise for more complex unit cells, with the βhkl parameter showing a better correlation with the integrated Hough intensities. Finally, Hough-based indexing of a simulated forsterite data set showed an appreciable improvement in the median confidence index (0.15 to 0.35) when βhkl is used instead of $I_{hkl}^{{\rm kin}} $ for ranking the reflectors.

Irish Journal of Psychological Medicine (IJPM) was recently accepted for indexing on Medline. This reflects the high scientific quality of articles published in the journal and highlights the excellent work by publishers, authors, reviewers and the journal editorial board who have contributed to the journal’s development over many years. IJPM remains committed to further progression through constant innovation and maintaining the excellent standard of publishing to date. We look forward to promoting our aims of improving knowledge and advocating for better mental health services by continuing to highlight key topics of current relevance to mental health.

Free access to public legal information for the general public and professionals promotes justice and the rule of law. Presenters at the 2015 Law via the Internet conference discussed projects using the power of technology combined with expert human input to make information accessible, and to extract new information from large document collections. Although the scale is different, there are similarities in the ways in which indexers and informaticians explore meaning, develop standards and consider user needs to make information widely accessible. Glenda Browne reports on the conference.*

Marci Hoffman, General Editor of the Index to Foreign Legal Periodicals, reports on how this major multilingual legal index handles its content, and how it is developing in the electronic era.*

In this article Cheryl Caballero, Erica Smith and Rosalind Guldner, members of the Ontario Legislative Assembly indexing team, describe the challenges of indexing legislative text and how they set about meeting them. A version of their article was originally published in The Indexer in June 2015*.

This is an edited version of an article by A.R. Hewitt which first appeared in The Indexer in Autumn 1963 and was re-published in The indexer in 2014. The editor of LIM felt that the article deserved a wider audience and is grateful to The Indexer for allowing it to be reproduced here*. Although contemporary indexers do not have to trouble themselves with the layout of index cards, much of the advice contained in it is still applicable a half-century later. It is concerned with English law, but again, many of the principles apply to indexing works on legal subjects for other jurisdictions.

In this article Kate Faulkner describes her experience of creating an index for 36 volumes of committee minutes for the Honourable Society of the Inner Temple, and explains the processes involved. She explores the unique issues associated with the indexing of minutes and relates some of the aspects of human interest found within the material and discusses the role of the indexer.

An indexed powder diffraction pattern and related crystallographic data are reported for secnidazole [C7H11N3O3, IUPAC name: 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole], which is not represented in the Powder Diffraction File. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole is: a=12.426(2) Å, b=12.173(2) Å, c=6.656(1) Å, β=100.19(1)°, Z=4, space group P21/c (No. 14), Dx=1.271 g/cm3. Crystallization of an anhydrous powdered sample of secnidazole in a buffer solution of Na2B4O7 and NaOH (pH 10.4) resulted in crystals that contained water of crystallization, as shown by single crystal structure determination. Secnidazole exhibits crystal pseudopolymorphism, because the experimental powder pattern of the anhydrous form and the calculated pattern from the structure determination of the hydrate form are similar. Observed powder diffraction data for this drug were interpreted with the aid of a calculated pattern based upon the crystal structure determined. The cell found by TREOR90P for anhydrous secnidazole is in good agreement with that of the hemihydrate form determined from single crystal diffraction: a=12.424(2) Å, b=12.187(2) Å, c=6.662(1) Å, β=100.9(1)°; Z=4.

Extensive analyses of low-temperature powder x-ray diffraction data for spinel LiMn2O4 (Fd3¯m at room temperature) make it clear that two structural phase transitions occur: first around 285 K from cubic to orthorhombic, second around 65 K from orthorhombic to tetragonal. At temperatures under 285 K, superlattice peaks appear in the diffraction pattern that were successfully indexed by tripling the a and b axes of the spinel unit cell. At 250 K, the unit cell is face-centered orthorhombic, Fddd, F2dd, or Fd2d, with a=24.855(1), b=24.755(2), c=8.2014(3) Å, V=5046.1(4) Å3, Dx=4.284 g/cm3, Z=72. The unit cell at 30 K was confirmed to be body-centered tetragonal I41/amd or I41/a, with a=17.5176(3), c=8.1961(2) Å, V=2515.1(1) Å3, Dx=4.298 g/cm3, Z=36.

Based only on a geometrical approach, we present a technique to index powder diffraction diagrams. This would allow us to find the cell parameters from the experimental data. It is well known that methods proposed in the literature make a direct use of the experimental data to build the cell, whereas our approach exploits them to calculate theoretical values, which could be multiples of two of the three vectors' lengths of the unit cell, and then uses them along with the experimental values. To show the effectiveness of the proposed algorithm, several examples, requiring only minor limitations in linear dimensions (<35 Å) and volume (<4500 Å3), are treated. For all considered cases, except the triclinic symmetry that is time consuming, the corresponding FORTRAN routine is executed in a reasonable time (<3 min with a 3 GHz processor).

Synthetic analogues of the minerals natisite and for the first time of paranatisite were prepared hydrothermally at 200 °C in the system Na2O–TiO2–SiO2–H2O. The obtained powder x-ray diffraction (XRD) patterns were interpreted by the Powder Data Interpretation (PDI) software package. As a result improved indexing and unit cell parameters refinements of these two phases were achieved. Synthetic natisite is tetragonal, space group—P4/nmm, a=0.649 67(8) nm, c=0.508 45(11) nm, V=0.214 50(10) nm3, Z=2, Dcal=3.13 g.cm−1, F30=37.48, M20=52.79. Synthetic paranatisite is orthorhombic, space group—Pmma, a=0.983 86(29) nm, b=0.919 23(19) nm, c=0.481 84(12) nm, V=0.435 78(19) nm3, Z=1, Dcal=3.01 g.cm−1, F30=16.42, M20=29.21.

The indexed powder diffraction pattern and related crystallographic data for polymorphic form 2 of carnidazole (C8H12N4O3S) are reported, as a first step in the structure determination by powder diffraction methods. The unit cell dimensions were determined from high resolution synchrotron powder diffraction data (λ=0.079 998 0 nm) and evaluated by indexing programs. The monoclinic cell found for this polymorph is a=1.3908(2) nm, b=08094(2) nm, c=1.0645(2) nm, β=110.82(2)°,V=1.12015(27)nm3, Z=4, Dx=1.445 Mg∕m3.

Tibolone is used for hormone reposition of postmenopause women and isotibolone is considered the major degradation product of tibolone. Isotibolone can also be present in tibolone API raw materials due to some inadequate synthesis. Its presence is then necessary to be identified and quantified in the quality control of both API and drug products. In this work we present the indexing of an isotibolone X-ray diffraction pattern measured with synchrotron light (λ=1.2407 Å) in the transmission mode. The characterization of the isotibolone sample by IR spectroscopy, elemental analysis, and thermal analysis are also presented. The isotibolone crystallographic data are a=6.8066 Å, b=20.7350 Å, c=6.4489 Å, β=76.428°, V=884.75 Å3, and space group P21, ρo=1.187 g cm−3, Z=2.

The index has been a key feature of the International Law Reports (ILR) since their inception in 1919. Apart from the individual volume indexes there have been five consolidated versions, each helping, by bringing related material together, to cast the jurisprudence in a new light. A sixth consolidation is in progress, running from Volumes 1–150. Maureen McGlashan, the indexer, describes the principles underlying the ILR indexing process and asks whether, with the Reports now available online at Justis, the index is any longer necessary. She also considers the role of the ancillary apparatus such as the Tables of Cases and Treaties.

The team responsible for Legal Journals Index explain how journal articles are selected, indexed and loaded to this online legal information service provided by Sweet & Maxwell. They outline the history of LJI and discuss the criteria for determining which journals are included in the service; how the Articles team decides which articles will be indexed; the content of an LJI index entry; how an abstract is written; the use of the taxonomy; the full text journals service on Westlaw; and the work of the Document Delivery team.