Wide-angle X-ray Scattering Profile Research Articles

Evaluation of a Novel Skin Emollient Cream on Skin Lipidome and Lipid Organization

Introduction: The stratum corneum (SC) matrix is composed of free fatty acids, cholesterol, and ceramides (CERs), which play a key role in the skin barrier function. Changes in the composition and content of skin lipids will affect the function of the skin barrier. The effect of a glycerol/petrolatum-based emollient (G/P-emollient) cream on the lipid profiles of isolated ex vivo human SC and the SC of a reconstructed human epidermis (RHE) model was measured. Methods: The spatial organization of the cream and the isolated SC intercellular matrix were studied using X-ray diffraction. The inter-bilayer distances in the multi-lamellar lipid structures and lattice type were analyzed using small-angle X-ray scattering and wide-angle X-ray scattering (WAXS), respectively. Lipidomic analysis using shotgun lipidomics was performed on RHE models to quantify CER classes and chain lengths. This technology enables the analysis of thousands of lipids in a single biological sample. Results: The crystallized components of the cream are lipids, which were mainly packed in orthorhombic lattices, as well as hexagonal lattices and were similar to the SC structure. The cream penetrated the SC but did not alter the WAXS profile. It increased the amount of higher carbon number CERs (>42 carbons) and decreased lower carbon number CERs (<42 carbons). All chain length of CERs and acyl-CER classes (CER EOS, EOH, EOP, EOdS) were increased as the total CER classes. A decrease of the CER C34 for hydroxylated and non-hydroxylated CERs was also observed. The cream altered the S and P CER forms (increased the NP/NS and AP/AS ratios), indicating it could reduce the relative feedback mechanism observed in inflammatory pathologies, for example, atopic dermatitis. The cream increased CER NP, which is decreased in dry skin. Conclusion: G/P-emollient cream may be beneficial for skin pathologies by modifying SC lipids, balancing CER levels and ratios, and improving the barrier function. Importantly, the cream structure mimics that of the SC and penetrated the lower SC layers without compromising its lamellar structure.

Insights into the structural stability of major groove RNA triplexes by WAXS-guided MD simulations

RNA triple helices are commonly observed tertiary motifs that are associated with critical biological functions, including signal transduction. Because the recognition of their biological importance is relatively recent, their full range of structural properties has not yet been elucidated. The integration of solution wide-angle X-ray scattering (WAXS) with molecular dynamics (MD) simulations, described here, provides a new way to capture the structures of major-groove RNA triplexes that evade crystallographic characterization. This method yields excellent agreement between measured and computed WAXS profiles and allows for an atomically detailed visualization of these motifs. Using correlation maps, the relationship between well-defined features in the scattering profiles and real space characteristics of RNA molecules is defined, including the subtle conformational variations in the double-stranded RNA upon the incorporation of a third strand by base triples. This readily applicable approach has the potential to provide insight into interactions that stabilize RNA tertiary structure that enables function.

Wide Angle X-ray Scattering as a Technique of Choice to Probe Asphaltene Hierarchical Structures.

Bitumens are composite systems extensively used in road pavements. Due to their complex nature, a rational understanding of the relationships between composition, structure and performances of these materials is still far from being achieved, so research attempting to shed more light in this field is required. Here, we exploit Wide Angle X-ray Scattering (WAXS) as a technique of choice to shed light on the bitumen structure at different length scales. Diagnostic fingerprints, characterizing the WAXS profile, are correlated to specific Bragg distances which can be reasonably attributed to the molecular and supramolecular aggregation taking place at various levels of complexity leading to the formation of hierarchical structures. Due to the inherent instability of these materials some indications are given to obtain reliable structural data.

Crystallization of α versus β Phases in Syndiotactic Poly(styrene-stat-3-methylstyrene) and Poly(styrene-stat-4-methylstyrene)

By incorporating different levels of methyl groups at meta- or para-positions (3- vs 4-methylstyrene) as comonomer units into syndiotactic polystyrene (sPS), we examined the effects of comonomer structure/content on the polymorphic behavior. Upon melt-crystallization, wide-angle X-ray scattering (WAXS) profiles revealed that syndiotactic poly(styrene-stat-3-methylstyrene) (sPS-3MS) formed predominantly β-crystals for 3MS content up to 11 mol %, followed by dominance of α-crystals at a higher 3MS level (21 mol %); in the case of syndiotactic poly(styrene-stat-4-methylstyrene) (sPS-4MS), predominant formation of β-crystals occurs only at 2 mol % 4MS content, followed by dominance of α-crystals at higher comonomer levels (5 and 10 mol %). Upon cold-crystallization, both sPS-3MS and sPS-4MS consistently gave only α-crystals. It appears that the formation of α-phase is consistently preferred in these random copolymers. WAXS profiles showed that the characteristic reflections generally shift to lower q-position...

Ultrasoft polycarbonate polyurethane nanofibers made by electrospinning: Fabrication and characterization

A novel, high performance ultrasoft polycarbonate polyurethane polymer was electrospun and tested against its bulk material to investigate changes in its thermal and mechanical properties. A series of fiber membranes was processed via solution electrospinning using a 90:10 ratio of dimethyformamide‐ethylacetate. Thermal, mechanical, and structural properties were obtained using thermal gravimetric analysis (TGA), differential scanning calorimetry (DSC), wide‐angle X‐ray scattering (WAXS), and tensile testing. TGA revealed that thermal stability of the membranes increased with the concentration of polymer solution used in spinning. DSC showed no variation in glass transition temperatures while the melting point regions varied noticeably with spinning conditions. WAXS profiles in solution casts films and electrospun mats showed the presence of diffraction peaks related to ordered crystal lamellae in the hard segment region at lower concentrations; these intensified after electrospinning. As the concentration of the polymer solution increased, the molecular orientation decreased. Tensile testing showed a significant increase in tensile strength at 18 w/v% fiber membranes. The ability of the polymer membrane characteristics to be tuned by processing conditions is of great interest in applications related to biotechnology, drug delivery, and implantable polymeric systems. POLYM. ENG. SCI., 59:838–845, 2019. © 2019 Society of Plastics Engineers

Using WAXS to Study RNA Conformations

Wide-angle x-ray scattering (WAXS) can reveal finer details of molecular structures than its counterpart, small-angle x-ray scattering (SAXS). WAXS also reports small scale changes in the structural features induced by surrounding ions and ligands. WAXS is easily implemented by decreasing the sample-to-detector distance in a SAXS experiment, increasing the scattering angles and momentum transfer q reached. Though the experimental setup is straightforward, the computational tools required to fully understand WAXS spectra are not yet fully developed. Currently, data interpretation focuses on variations in intensity within the high-q regime. Our recent work compared WAXS profiles of 25 base-pair (bp) double-stranded DNA and RNA in NaCl with and without added trivalent cobalt hexamine ions (CoHex). These profiles were compared with all-atom molecular dynamics (MD) simulations (The Journal of Chemical Physics 2016, 144, 205102). The MD simulations of RNA conformational changes under different salt conditions were captured by WAXS. Here, we further show that WAXS is a powerful method to study fine structural changes in short RNAs. We compare WAXS data with single molecule FRET data to see how the duplex structure of double-stranded RNA responds to different salt atmospheres.

Synchrotron WAXS and XANES studies of silica (SiO2) powders synthesized from Indonesian natural sands

In this study, we have investigated polymorphic silica (SiO2) powders using, Wide Angle X-ray Scattering (WAXS) and X-Ray Absorption Near Edge Spectroscopy (XANES), laboratory X-Ray Diffraction (XRD) instruments. The WAXS and XANES spectra were collected using synchrotron radiation at Synchrotron Light Research Institute (SLRI), Nakhon Ratchasima, Thailand. The silica powders were obtained by processing silica sand from Tanah Laut, South Kalimantan, Indonesia. Purification process of silica sand was done by magnetic separation and immersion with HCl. The purification step was needed to reduce impurity or undesirable non Si elements. Three polymorphs of silica were produced, i.e. amorphous phase (A), quartz (B), and cristobalite (C). WAXS profile for each phase was presented in terms of intensity vs. 2θ prior to analyses. Both XRD (λCuKα=1.54056 Å) and WAXS (λ=1.09 Å) patttern show that (1) A sample contains no crystallites, (2) B sample is monophasic, contains only quartz, and (3) C sample contains cristobalite and trydimite. XRD quantitative analysis using Rietica gave 98,8 wt% cristobalite, while the associated WAXS data provided 98.7 wt% cristobalite. Si K-edge XANES spectra were measured at energy range 1840 to 1920 eV. Qualitatively, the pre-edge and edge features for all phases are similar, but their main peaks in the post-edge region are different.

Validating Solution Ensembles from Molecular Dynamics Simulation by Wide-Angle X-ray Scattering Data

Wide-angle x-ray scattering (WAXS) experiments of biomolecules in solution have become increasingly popular because of technical advances in light sources and detectors. However, the structural interpretation of WAXS profiles is problematic, partly because accurate calculations of WAXS profiles from structural models have remained challenging. In this work, we present the calculation of WAXS profiles from explicit-solvent molecular dynamics (MD) simulations of five different proteins. Using only a single fitting parameter that accounts for experimental uncertainties because of the buffer subtraction and dark currents, we find excellent agreement to experimental profiles both at small and wide angles. Because explicit solvation eliminates free parameters associated with the solvation layer or the excluded solvent, which would require fitting to experimental data, we minimize the risk of overfitting. We further find that the influence from water models and protein force fields on calculated profiles are insignificant up to q≈15nm−1. Using a series of simulations that allow increasing flexibility of the proteins, we show that incorporating thermal fluctuations into the calculations significantly improves agreement with experimental data, demonstrating the importance of protein dynamics in the interpretation of WAXS profiles. In addition, free MD simulations up to one microsecond suggest that the calculated profiles are highly sensitive with respect to minor conformational rearrangements of proteins, such as an increased flexibility of a loop or an increase of the radius of gyration by < 1%. The present study suggests that quantitative comparison between MD simulations and experimental WAXS profiles emerges as an accurate tool to validate solution ensembles of biomolecules.

Trisilanolisobutyl POSS/polyurethane hybrid composites: preparation, WAXS and thermal properties

Trisilanolisobutyl polyhedral oligomeric silsesquioxane (TSI-POSS) with three hydroxyl functional groups pendent to an open cage, was incorporated in concentrations of 7, 13 and 22 wt% into 4,4′-methylenebis(phenyl isocyanate) and glycerol propoxylate to prepare TSI-POSS–PU hybrid composites as a heavy linking node in polymer backbone, respectively. These composites were characterized by FTIR, wide-angle X-ray scattering (WAXS), dynamic mechanical analysis and thermogravimetry techniques. In WAXS profiles, above 22 wt% TSI-POSS concentration, the morphology of composite is significantly altered and distinct crystallite clusters are formed, which increase the volume of hard segment in polyurethane (PU) hybrid composite. As TSI-POSS concentration rises, the glass transition temperature (T g) of composites is increased while the decomposition temperature is slightly decreased due to the oxysensitive isobutyl groups in structure. Meanwhile, the activation energy of hybrid composites is nearly unchanged indicating that the formation of crystallite cluster, which restricts motion of surrounding chains, is the predominant effect in T g increasing. It can be concluded that the morphology and the thermal property of polyurethane can be tailored by TSI-POSS incorporation, whereas functional group in TSI-POSS structure is the decisive factor for the thermostability of designed composites.

Extensive Development of Precursory Helical Pairs Prior to Formation of Stereocomplex Crystals in Racemic Polylactide Melt Mixture

Melt crystallization of racemic polylactide (equimolar PLLA/PDLA) blend upon slow cooling (1 °C/min from 270 °C) was studied via a combination of wide-angle X-ray scattering (WAXS), differential scanning calorimetry (DSC), and Fourier-transform infrared spectroscopy (FTIR). Results indicated extensive development of racemic (32/31) helical pairs below 220 °C, followed by emergence of a broad mesomorphic peak in the WAXS profile below 190 °C; the intensity of this mesophase peak started to decrease at 150 °C, with concomitant emergence of WAXS- or DSC-discernible formation of stereocomplex (βc) crystals. Isothermal measurements at 200 vs 170 °C revealed the presence of low vs high populations of helical pairs; βc crystals were observed to develop only at 170 °C but not at 200 °C, indicating the need for adequate population of racemic helical pairs for formation of their mesomorphic clusters in the melt matrix as precursors of βc nuclei. The clear change in the melt structure well before the formation of incipient βc crystals reflects strong driving force under large supercooling toward transformation, but the transformation process is kinetically suppressed: only after extensive development of racemic helices and emergence of mesomorphic clusters in the melt matrix may nucleation occur. These observations suggest that the nucleation process proceeds in elementary units of preformed helical pairs in the melt matrix, with an intermediate stage of clustered helical pairs before incipience of βc crystals.

In situ stereocomplexing polymerization of methyl methacrylate by diastereospecific metallocene catalyst pairs

This contribution reports the first in situ stereocomplexing polymerization of methyl methacrylate (MMA) using a pair of diastereospecific coordination polymerization catalysts for rapid, high-yield, ambient-temperature production of crystalline stereocomplex poly(methyl methacrylate), sc-PMMA, with high Tm up to 217 °C. The diastereospecific catalyst pair is conveniently generated by in situ activation of a mixture of C2- and Cs-ligated metallocene bis(ester enolate)s with [Ph3C][B(C6F5)4], which is highly active, stereospecific, and controlled for coordination–addition polymerization of MMA to afford crystalline sc-PMMA in typically high to quantitative yields within only minutes of reaction. The isotactic/syndiotactic (it/st) composition of the sc-PMMA materials can be modulated by simply adjusting the relative ratio of the diastereospecific catalysts derived from pre-catalysts such as C2-ligated rac-(EBI)ZrMe[OC(OiPr)CMe2] and Cs-ligated [Ph2C(Cp)(2,7-tBu2-Flu)]Zr[OC(OiPr)CMe2]2; such catalysts have also been used separately to produce highly stereoregular it- and st-PMMAs and their corresponding sc-PMMA transparent film that exhibits nearly idealized characteristics: Mn = 44.2 kDa (vs. the calculated 40.1 kDa), PDI = 1.14, Tg = 96 °C, Tm = 213 °C, mm = 29.2%, rr = 62.3% (it/st ≈ 1/2), and visible transmittance = 92–95%. The in situ PMMA stereocomplexation can also occur in an it/st ratio deviating from the commonly recognized ratio of 1/2. Analysis of two such sc-PMMA materials with it/st ≈ 1/1 and ≈ 1/3 by wide-angle X-ray scattering (WAXS) has revealed essentially the same WAXS profile with nearly identical crystalline diffraction peaks attributed to sc-PMMA. The dynamic light scattering (DLS) results of the in situ stereocomplexing polymerization by a diastereospecific catalyst pair, obtained by monitoring the reaction in real time with DLS, indicate that stereocomplexation occurs as the diastereomeric PMMA chains are continuously growing. The presence of nanocages such as POSS and C60, which can be encapsulated by st-PMMA, in the stereocomplexing MMA polymerization system can completely disrupt or have no effect on the stereocomplexation, or enable both stereocomplexation and inclusion complexation processes to occur, depending on the type of nanocage employed.

Selection and Characterization of Suitable Lipid Excipients for use in the Manufacture of Didanosine-Loaded Solid Lipid Nanoparticles and Nanostructured Lipid Carriers

This research aimed to evaluate the suitability of lipids for the manufacture of solid lipid nanoparticles (SLNs) and nanostructured lipid carriers (NLCs) loaded with the hydrophilic drug, didanosine (DDI). The crystalline state and polymorphism of lipids with the best-solubulizing potential for DDI was investigated using differential scanning calorimetry (DSC) and wide-angle X-ray scattering (WAXS). DSC and WAXS were also used to determine potential interactions between the bulk lipids and DDI. Precirol® ATO 5 and Transcutol® HP showed the best-solubilizing potential for DDI. Precirol® ATO 5 exists in the β-modification before heating; however, a mixture of both α- and β-modifications were detected following heating. Addition of Transcutol® HP to Precirol® ATO 5 changes the polymorphism of the latter from the β-modification to a form that exhibits coexistence of the α- and β-modifications. DDI exists in a crystalline state when dispersed at 5% (w/w) in Precirol® ATO 5 or in a Precirol® ATO 5/Transcutol® HP mixture. DSC and WAXS profiles of DDI/bulk lipids mixture obtained before and after exposure to heat revealed no interactions between DDI and the lipids. Precirol® ATO 5 and a mixture of Precirol® ATO 5 and Transcutol® HP may be used to manufacture DDI-loaded SLN and NLC, respectively.

Correlation to Protein Conformation of Wide-Angle X-ray Scatter Parameters

In the last decade, several studies have reported that Wide-Angle X-ray Scattering (WAXS) from protein in solution contains valuable information about protein secondary and tertiary structures. Nevertheless, the use of such information will remain limited until a clear understanding of the correlation between protein structural elements and WAXS profile regions is established. In this work, large number of possible protein conformations is generated using comparative modeling (LOOPP & PHYRE servers) of nine different proteins representing six main protein classes (SCOP database). After model validation (SAVES server), protein structural elements of the selected models are retrieved (Swiss PDB Viewer & VORONOIA) and their corresponding WAXS profiles are generated (CRYSOL). The correlations between seven elements of protein structure (alpha helix, beta sheet and random coil content, alpha to beta ratio, alpha to random coil ratio, average packing density and number of residues) and seven WAXS profile parameters (Full Width at Half Maximum of two main scattering peaks of interest, their areas, positions and ratio of intensities) are investigated. Results revealed high (up to 0.75) and moderate (0.30-0.50) correlations between some of the suggested profile parameters and investigated protein structural elements indicating that these parameters represent a useful probe of protein conformation. Moreover, a high observed correlation between the degree of fitting of model to reference structures and the degree of fitting of their corresponding WAXS profiles suggests that the latter can be used in experimental model validation.

Heterostereocomplexation between Biodegradable and Optically Active Polyesters as a Versatile Preparation Method for Biodegradable Materials

The thermal properties and crystallization of biodegradable and optically active poly[(S)-2-hydroxybutyrate] [P(S-2HB)], poly(l-lactide) (PLLA), poly(d-lactide) (PDLA) and their blends were investigated. The results of differential scanning calorimetry, wide-angle X-ray scattering (WAXS), and polarized optical microscopy first indicated heterostereocomplexation between biodegradable and optically active polyesters having different chemical structures and opposite configurations, that is, P(S-2HB) and PDLA. The melting temperature of the heterostereocomplex was higher than those of pure polymers. Such cocrystallization was not observed for P(S-2HB)/PLLA blends having identical configurations. The WAXS profile of P(S-2HB)/PDLA heterostereocomplex was very similar to those of the PLLA/PDLA and P(S-2HB)/P(R-2HB) homostereocomplexes and each crystalline diffraction peak of the heterostereocomplex was located between those of the homostereocomplexes. The present study strongly suggests that heterostereocomplexation will provide a novel versatile method for preparing biodegradable polyester materials with a wide range of physical properties and biodegradability.

Crystallization Kinetics of Maleated Polypropylene/Clay Hybrids

The isothermal crystallization kinetics of maleic anhydride grafted polypropylene (mPP) in hybrids with unmodified or organically modified montmorillonite (MMT), which have been prepared by melt intercalation in a mixer, has been investigated by using time-resolved wide-angle X-ray scattering (WAXS) and differential scanning calorimetry (DSC). WAXS and transmission electron microscopy (TEM) showed that the mPP/unmodified MMT hybrids formed macrophase-separated mixtures rather than intercalated nanocomposites, while mPP/organically layered silicate (OLS) hybrids formed exfoliated nanocomposites. The crystallization rate of mPP/unmodified silicate hybrids became faster with the MMT addition because agglomerated silicates in the mPP matrix act as nucleating agents. On the other hand, the crystallization rate of the mPP/OLS hybrids was slowed with the OLS addition. This retardation of the mPP crystallization is probably due to the presence of well-dispersed exfoliated silicates as diffusion or displacement barriers for crystallization. Interestingly, these well-dispersed exfoliated silicates change the crystal orientation as well as the crystallization kinetics of mPP in mPP/OLS nanocomposites, showing larger (040) peak than (110) peak for the α form crystal in WAXS profiles.

Preferential orientation of crystallites spatially confined in lamellar microdomains of polyethylene-block-[atactic poly(propylene)

Synchrotron small angle X-ray scattering (SAXS), wide angle X-ray scattering (WAXS), and transmission electron microscopy were carried out for an oriented polyethylene-block-[atactic poly(propylene)] with a molecular weight of 1.13×105 and a volume fraction of polyethylene of 0.5. Isothermal crystallization at 93°C did not destroy the pre-formed microdomain, however, with a higher crystallization temperature, the microdomain was more heavily deformed and more crystalline lamella grew. In WAXS profiles, preferential orientation of (020) reflection peak was observed, indicating that the crystalline lamella grew in parallel with the micro domain interface.

Effect of polydispersity on the evolution of density fluctuations to lamellar crystals in linear polyethylene

The effect of polydispersity on structure development in linear polyethylenes is studied by simultaneous real time small-angle x-ray scattering (SAXS) and wide-angle x-ray scattering (WAXS). Our measurements show that below 128 °C, changes in the SAXS and WAXS intensity profiles for a broad molecular-weight distribution sample occur simultaneously as previously reported for a narrow molecular-weight distribution sample. We demonstrate that variations in the SAXS profile can be correlated with the morphological changes associated with the evolution of single chain folded crystal lamellae to lamellar aggregates. At 128 °C and higher temperatures, changes in the SAXS intensity profile for the broad molecular weight distribution sample occur much earlier than the onset of lamellar crystal growth evidenced in the WAXS profile. For the period before crystal growth is manifest in the WAXS scattering, the SAXS intensity at low angles increases while the domain size remains constant. The low-angle intensity uptake in SAXS can be best described by the Guinier approximation. On the other hand, the temperature dependence of the variation in the average crystal thickness during isothermal crystal growth is a function of the relative rates of primary crystallization and thickening at a given temperature. We discuss the effect of a broad distribution in chain length on the various stages in the development of the morphology.

Microstructure of Thermally Crosslinkable Poly(Ethylene Terephthalate) (Pet-co-Xta) Benzocyclobutene Functionalized Copolymers

ABSTRACTThe microstructure and thermal properties of copolymers of polyethylene terephthalate (PET) containing a crosslinkable terephthalic acid, 1,2-dihydrocyc Iobutabenzene 3,6 dicarboxylic acid (XTA) are reported. Wide angle x-ray scattering (WAXS) show that the addition of XTA does not alter the PET crystal structure in copolymers at low XTA contents. However, the degree of crystallinity drops for higher XTA levels. WAXS profiles show that PET-co-XTA 50% is amorphous, and that PEXTA homopolymer has a different crystal structure. Thermal data from DSC and TGA show that crosslinking of the benzocyclobutene groups (∼350°C) occurs at temperatures between melting (∼250°C) and degradation (∼400°C), making it possible to melt process the copolymers into fibers before the onset of crosslinking. Limiting oxygen index (LOI) measurements show that increased oxygen concentrations are required to sustain a stable flame in PET-co-XTA copolymers; whereas unmodified PET had an LOI value of -18%, the copolymers had LOI values near 32%. Further, while unmodified PET melts and drips as it burns, XTA copolymers formed a stable char that inhibiting flame propagation. An increased char was observed in optical micrographs for XTA containing polymers, and crystalline domains were observed near the burn surface in transmission electron micrographs.

Structural changes during polystyrene orientation: A study of optical birefringence and wide angle X‐ray scattering

AbstractResults of coupled optical birefringence and wide‐angle X‐ray scattering (WAXS) measurements on uniaxially oriented, atactic, glassy polystyrene (PS) samples are reported. Orientations were achieved in tensile test experiments performed slightly above the glass transition temperature. The elongated samples were quenched after orientation. The applied force was kept constant during cooling. The second order moments of the chain orientation distribution function (ODF) were calculated from the azimuthal profile of the scattered X‐ray intensity from measurements made on five PS samples with different degrees of orientation. For ODF calculations the first, equatorial halo was used. The influence of the second, meridional halo was removed by resolving the WAXS patterns into three peaks. The intrinsic azimuthal linewidth of the WAXS profile was estimated and taken into account in the ODF calculations. The magnitude of the intrinsic birefringence Δnint was determined using the linear relationship between the birefringence and the second order moment of the ODF. A value for Δnint of −0.05 was obtained. This result was used to calculate the angle between the normal plane of the benzene ring and the chain axis. A comparison with previously published results indicates that the average relative orientation of the benzene ring with respect to the chain axis was changing in our samples during stretching. This structural difference is attributed to strong deformation of the network and retarded relaxation during sample preparation.

An improved single-line method for the wide-angle X-ray scattering profile analysis of polymers

A modified single-line technique for determining separately the size and lattice distortion parameters of the crystalline regions by wide-angle X-ray scattering (WAXS) of typical polymer materials is proposed. The efficiency of the method is demonstrated by model calculations. Furthermore, the improved single-line treatment is applied to experimentally gained WAXS profiles of polyethylene, for which, for comparison, a standard two-line profile analysis was also applied. Two alternative single-line methods presented in the literature for the investigation of metal WAXS profiles are taken into consideration.