A method for screening a target compound for polymorphic forms is provided. The method comprises providing a library of mixed-crystal seeds, each mixed-crystal seed consisting essentially of the target compound and at least one structural analog that is structurally analogous to the target compound; and for each mixed-crystal seed: introducing the mixed-crystal seed into a crystallization medium comprising the target compound, under conditions suitable for crystallization of the target compound; monitoring the formation of crystals of the target compound; and when formed, characterizing the crystals of the target compound.

A crystalline phase contained in a sample is identified, from X-ray diffraction data of the sample which contain data of a plurality of ring-shaped diffraction patterns, using a database in which are registered data related to peak positions and peak intensity ratios of X-ray diffraction patterns for a plurality of crystalline phases. Peak positions and peak intensities for a plurality of the diffraction patterns are detected from the X-ray diffraction data (step 102), and the circumferential angle versus intensity data of the diffraction patterns is created (step 103). The diffraction patterns are grouped into a plurality of clusters on the basis of the circumferential angle versus intensity data (step 105). Crystalline phase candidates contained in the sample are searched from the database on the basis of sets of ratios of peak positions and peak intensities of the diffraction patterns grouped into the same cluster (step 106).

The present invention provides a method to calculate refinement parameters from an observed diffraction pattern for powder samples accurately. A method to calculate a best solution of the crystal structural parameters from a diffraction pattern, comprising: a third calculating step of the converged values 600 to calculate at least three converged values; a third judging step of the best converged values 700 to calculate at least three criteria from the peak-shift parameters in the converged values and to judge whether the converged values are a true solution of not by using the criteria; and a first calculating step of a global solution 800 to calculate a global solution of which is the true value by using the criteria.

In summary, the present invention proposes embodying an X-ray detector (21) with a plurality of detector modules (1, 1a-1g), each comprising dead zones (6) without X-ray sensitivity and active zones (3, 3a-3c) with X-ray sensitivity that is spatially resolved in a measurement direction (MR), wherein the detector modules (1, 1a-1g) are embodied successively and in an overlapping fashion along the measurement direction (MR), such that in overlap regions (23a-23e) the dead zone (6) of one detector module (1, 1a-1g) is bridged by an active zone (3, 3a-3c) of another detector module (1, 1a-1g). The overlapping detector modules (1, 1a-1g) are arranged next to one another in the transverse direction (QR) in the overlap regions (23a-23e), wherein the transverse direction (QR) runs transversely with respect to the local measurement direction (MR) and transversely with respect to a local connection direction (VR) with respect to a sample position (91). The X-ray detector (21) makes it possible, in a simple manner, to obtain gapless, one-dimensional measurement information, in particular X-ray diffraction information, from a measurement sample (96) at the sample position (91).

An X-ray diffraction method measures crystallite size distribution in a polycrystalline sample using an X-ray diffractometer with a two-dimensional detector. The diffraction pattern collected contains several spotty diffraction rings. The spottiness of the diffraction rings is related to the size, size distribution and orientation distribution of the crystallites as well as the diffractometer condition. The invention allows obtaining of the diffraction intensities of all measured crystallites at perfect Bragg condition so that the crystallite size distribution can be measured based on the 2D diffraction patterns.

Provided is a method of analyzing a diffraction pattern of a mixture, the method including: a first step of fitting, through use of a fitting pattern including a term obtained by multiplying a known target pattern indicating a target component by a first intensity ratio, and a term obtained by multiplying an unknown pattern indicating a residual group consisting of one or more residual components by a second intensity ratio, and having the first intensity ratio, the second intensity ratio, and the unknown pattern as fitting parameters, the fitting pattern to the observed pattern by changing the first and the second intensity ratio in a state where the unknown pattern is set to an initial pattern; and a second step of fitting the fitting pattern to the observed pattern by changing the unknown pattern while restricting the changes of the first and the second intensity ratio.

The application relates to a method for treating and examining a powder by: generating two-dimensional tomographic representation of an initial small amount of powder granules of the powder; determining and outputting an initial powder granule structural parameter based on the two-dimensional tomographic representation of the initial small amount of powder; producing a solid body including a statistically validatable powder representation of a totality of the powder granules of the powder; tomographically representing the solid body, wherein at least one imaging parameter and/or at least one image recording setting is adjusted based on the initial powder granule structural parameter; and determining and outputting at least one characteristic value of the statistically validatable powder representation of the powder granules of the powder by evaluating the tomographic representation of the solid body.

The invention relates to benzimidazoles of Formula (1)

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and pharmaceutically acceptable salts thereof, wherein R.sup.1 to R.sup.6 are as defined in the description; to their use in medicine; to compositions containing them; to processes for their preparation; and to intermediates used in such processes.

The benzimidazoles of Formula (1) are ITK inhibitors and are therefore potentially useful in the treatment of a wide range of disorders including, atopic dermatitis.

A quantitative phase analysis device for analyzing non-crystalline phases comprising at least one microprocessor configured to: acquire the powder diffraction pattern of the sample; acquire information on one non-crystalline phase and one or more crystalline phases contained in the sample; acquire a fitting function; execute whole-powder pattern fitting, acquire a fitting result; and calculate a weight ratio of the one non-crystalline phase and the one or more crystalline phases. The fitting function for each of the one or more crystalline phases is one fitting function selected from the group consisting of a first fitting function that uses an integrated intensity obtained by whole-powder pattern decomposition, a second fitting function that uses an integrated intensity obtained by observation or calculation, and a third fitting function that uses a profile intensity obtained by observation or calculation. The fitting function for the one non-crystalline phase is the third fitting function.

A system and method are provided including an inclusion module to receive a powder sample from a powder source; a computed tomography equipment; a memory for storing program instructions; an inclusion processor, coupled to the memory, and in communication with the inclusion module, and operative to execute program instructions to: receive the powder sample; execute a computed tomography (CT) scan process of the received sample to generate a first dataset including one or more images; identify inclusions in the one or more images, via a segmentation process; reconstruct, via a reconstruction process, the identified inclusion into a 3D representation; measure the identified inclusion; mark the inclusions on one or more image slices from the 3D representations; and determine whether the powder source is contaminated based on the one or more marked images. Numerous other aspects are provided.