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PDF-4/Organics Results

PDF-4/Organics Results. Results. The purpose of this tutorial is to demonstrate the results possible with the use of PDF-4+/Organics and high quality experimental data We are grateful to Bruker-AXS, Rigaku,

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PDF-4/Organics Results

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  1. PDF-4/OrganicsResults

  2. Results The purpose of this tutorial is to demonstrate the results possible with the use of PDF-4+/Organics and high quality experimental data We are grateful to Bruker-AXS, Rigaku, PANalytical, Oak Ridge National Laboratory, and the Argonne Synchrotron Light Source who generously donated instrument time and expertise for data collection

  3. Results • All results were obtained using PDF-4/Organics and embedded software contained in this product. Similar results would be expected with most commercial search/match programs using this database • Please note that most results required multiple data sources for phase identification, which demonstrates the power of using multi-source databases that spans a wide range of chemistry. • Polymeric, inorganic and organic materials were all used in the identifications • Each slide presents the commercial material being analyzed, the SIeve+ identification results and a comparison of the experimental data with a data simulation based on the identification results

  4. Laboratory Data In each data set all major phases were identified. Many data sets contain minor phases (1-10 wt %) where identification was dependent on the data quality (signal to noise, resolution) and phase complexity (overlapping peaks). The experiments were not optimized to look for minor phases.

  5. Megaman Vitamin8 Phases – 3 Database sources 81/88 Peaks Id’ed

  6. Kroger Decongestant3 phases – 2 sources Note: Microcrystalline cellulose I beta (40A) was added to the simulation as shown in red fromm reference PDF 00-056-1718

  7. TrimSpa3 Phases – 1 Data source 63/88 Peaks Id’ed

  8. Stacker2 phases – 1 source 42/62 Peaks Id’ed

  9. Firestarter2 phases – 1 source 47/66 Peaks Id’ed

  10. Centrum Carb Smart5 phases – 3 data sources

  11. Promethazine Formulation3 phases – 1 source Note: 25 A microcrystalline cellulose

  12. Promethazine – 2 polymorphs ? 2nd Polymorph

  13. Celebrex3 phases – 2 sources Celecoxib

  14. Alavert3 phases – 2 sources Note: The third phase is Mg Stearate dihydrate (not shown) which accounts for the unidentified low angle peak at 7.5 degrees. The active ingredient is Loratadine, the chemical name is displayed. There are two polymorphs, only one was observed in this commercial specimen.

  15. Donnatal4 phases – 2 sources

  16. Synchrotron Data More peaks identified because of significant resolution and signal to noise improvements versus conventional data collection

  17. Vitapower – Yellow Tablet6 phases – 2 sources

  18. Vitapower – Red Tablet5 phases – 2 sources

  19. Centrum Tablet10 phases – 3 sources MgO and TiO2

  20. Results Complex multiphase materials can be identified using PDF-4/Organics when combined with high quality diffraction data from either laboratory diffractometers or synchrotron sources

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