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Pharmaceutical Applications of X-Ray Diffraction (XRD)

Pharmaceutical Applications of X-Ray Diffraction (XRD)

While X-Ray diffraction (XRD) is used for analysis in various industries but the pharmaceutical industry has begun to use XRD more frequently as an accurate indicator for various pharmaceutical formulation parameters.

Unique diffraction pattern

XRD analysis is valuable for making distinctions in the different phases of polymorphs. This is possible because each phase has a fingerprint or a unique diffraction pattern.  The diffraction pattern enables pharmaceuticals to choose a polymorph according to the properties required like solubility or bioavailability.

Crystal structure determination

There is no doubt that XRD is most useful in determining diffraction patterns. However, it also proves useful in characterizing alternative forms of polymorphs in registered drugs. This application is especially valuable when patents are about to expire. It is possible to obtain other information like

  • displacement parameters coordinates of atoms within the unit cell
  • site occupancy
  • preferred orientation

Compatibility studies

Since XRD is non-destructive in nature it is being increasingly used in drug development to study excipient compatibility. XRD aids to carefully select excipients and to analyse the drug–excipient interaction. This study comes in handy for consistent drug release and bioavailability. This way the pharmaceutical formulation can achieve stability.


X-ray diffraction is also used to 

  • detect contamination and quantify it in the polymorph
  • it can ascertain the level of crystallographic changes
  • identify the active ingredient in the final dosage form

Through these applications the drug formulation can be monitored and the production can be improved. XRD is used to measure the morphology of the API in the final dosage as that affects drug performance.

Control of ingredients

XRD can easily monitor crystal morphology of API and excipients. A change in the morphology of excipients or in the crystalline state of APIs (that can happen during the manufacturing process in the final product) can impact bioavailability of the pharmaceutical.

Process control and Stability studies

XRD comes in useful to determine the optimal range of tableting pressure. Since the crystallographic structure of an API can be tracked, it is used to ensure that the final tablet achieves the targeted dissolution rate. Similarly X-ray diffraction is used to characterize the stability of the pharmaceutical compound and the level of hydration or dehydration. Both these applications are performed to enhance the drug development process.

Batch and dosage uniformity

With XRD the materials can be analysed in the very conditions in which they are used. Therefore, pharmaceutical companies use XRD to monitor uniformity in the dosage as well as in the batch of pharmaceutical drugs. It is possible to determine the actual percentages of API in the final dosage form of a drug together with the percentage of any amorphous or crystalline packing ingredients used.


XRD is also used to characterise all the polymorphs of a given pharmaceutical substance. In this way the discovery of new crystalline forms of an API can be patented as a pharmaceutical formulation. Searching all possible polymorphs of a compound helps in patent protection and the pharmaceutical companies use it often for patenting formulations.



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