PDF-4/Organics

PDF-4/ORGANICS 2010 - Purchase

organics 2010

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Release 2010 has 406,773 organic and organo-metallic entries. Entries include over 31,500 ICDD experimental and 371,000 CSD derived patterns. This database incorporates many of the features and capabilities described for PDF-4+.

New for 2010

  • >700 new experimental entries
  • ~34,000 new calculated entries
  • >350 new pharmaceutical entries Includes active pharmaceutical ingredients, polymorphs, salts, hydrates, & excipients
  • ~400 new full digital scans of raw experimental XRPD patterns
  • 2D XRPD ring pattern simulation for all entries
  • New subfile designations for 2010:
    ❙ Carbohydrates
    ❙ Nucleosides & Nucleotides
    ❙ Amino Acids & Peptides
    ❙ Porphyrins, Corrins & Complexes
    ❙ Steroids
    ❙ Terpenes
    ❙ Alkaloids

Standard Features

  • Includes SIeve+ as an added value
  • XRPD d-spacing & intensity data
  • Chemical formula & name
  • 2D chemical structures
  • Unit cell and space group information
  • Entries for NIST SRM compounds
  • Real and simulated XRPD patterns for nanomaterials
  • Calculated patterns to 60° 2-theta
  • Data mining capabilities:
    ❙ Active Pharmaceutical
       Ingredient Polymorphs
    ❙ Excipient Polymorphs
    ❙ Pharmaceutical Salts & Hydrates
    ❙ Pigments
    ❙ Forensic-related Materials
    ❙ Organic Functional Groups
    ❙ Crystal Systems/Space Groups
    ❙ Chemical & Structural Formulas
    ❙ Chemical & Common Names
    ❙ Crystal Cell Parameters including Volume
    ❙ Quality Marks, R-factors & Figures of Merit
    ❙ Literature References

 

You’re only unknown until you’re known. The same is true with your data. Why limit your data analysis for unknown compounds to proprietary databases? PDF-4/Organics provides comprehensive coverage as the world’s largest X-ray powder diffraction database for organics and organometallics. PDF-4/Organics is produced, in collaboration with the Cambridge Crystallographic Data Centre, by combining patterns for drug active compounds calculated from the Cambridge Structural Database (CSD) with polymers (including starches and celluloses), common inorganic salts, excipients and pharmaceuticals. Uses include:

  • Material Identification
  • Formulation Analysis
  • Quantitative Analysis
  • Polymorph Identification
  • Crystallite Size Analysis

Material Identification - polymorph screening, quality control, drug & excipients identification

The PDF-4/Organics database excels in the identification or “fingerprinting” of crystalline and noncrystalline phases. It is designed to identify the most complex formulations. Pure organic databases do not perform well due to the common occurrence of inorganic/organic and crystalline/ semicrystalline blends in commercial formulations. Unlike many databases, our database is not aligned along strict chemical definitions (i.e., exclusively organic, forensic or pharmaceutical entries). While PDF-4/Organics contains predominately organic and organometallic materials, it also contains thousands of reference data entries for polymeric and inorganic excipients, common inorganic salts, and starting materials. We have included all types of materials typically found as reaction products and formulation ingredients.

Formulation Analysis

Formulation analysis by X-ray diffraction is dependent on identification of each major ingredient in the formulation, followed by successive stripping of the identified peaks from the experimental data and reanalysis of the residual pattern to identify the next phase. Multiphase identification is only possible if you have a comprehensive database (the right phases), and standardized, edited, high quality reference data to succeed in successive iterations of stripping and analyzing residuals.

Quantitative Analysis

PDF-4/Organics, used in combination with most vendor data analysis programs can provide rapid semiquantitative and quantitative results. Identification can be quickly followed by quantitative analysis with the combination of the database and appropriate vendor software. The PDF-4/Organics database enables quantitative analysis by calculating I/Ic values for use by the Reference Intensity Ratio (RIR) method.

Every reference material can also be expressed as a digitized pattern. The digitized patterns can be used to do quantitative analysis by total pattern fitting techniques. In addition, every powder pattern that was derived from a single crystal analysis has a reference citation to the original article and publication, as well as the corresponding reference in the CSD.

Polymorph Identification

Each polymorph contains its own signature powder pattern that is based on the differences in interplanar distances due to conformational changes. The database has a large collection of polymorphs, particularly of common commercial ingredients. The combination of single crystal data, calculated from the CSD, and powder data from the ICDD in the PDF-4/Organics database results in broad coverage for most common drugs. The size and extent of the database results in thousands of polymorphs. Similarly, the database contains an extensive collection of solvates, hydrates and salts.

Crystallite Size Analysis

The PDF-4/Organics database contains an interactive crystallite size calculation, useful for studying crystallite size effects in any reference material. This can be used to study and simulate nanocrystalline effects on XRPD patterns or to study the effectiveness of particle reduction techniques commonly used in the pharmaceutical industry. Digital pattern calculations can be adjusted for both instrumental and specimen factors.

Computer Specs

 

 

Pricing is available for multiyear & site licenses.