Tim Fawcett

Commercial Vitamin Pill

Import Data

Centrum Carb Smart

Show Peaks

Get 70-75 Peaks, then add peaks to get to ~ 90

Finds Pt3 In7 – very wrong

PDF-4+ SubfilesRelease 2009

Merck0%

Active Drug Substances

0%

Excipients1% Polymers

1%Forensics

7%

Explosives1%

Ceramics6%

Bioceramics0%

Perovskites2%

Semiconductors1%

Microwave1%

Ferroelectric1%

Common Phases12%

Education1%

Intercalates0%

Ionic conductors

1%

Pharmaceuticals3%Pigments

1%

Superconducting Materials

4%

Reaction Products0%Related

Materials 0%

Conventional 0%High TC

0%Zeolites

2%Cement Materials

1%

Battery Materials

1%

Mineral & Related Materials

22%

Mineral19%

Synthetic10%

Nonambient2%

Gem0%

Inorganic60%

Organic8%

Mineral & Related

Materials8%

Metal & Alloys24%

Major Subfiles

Subfile Search

Excipients andPharmaceuticals

Select Subfiles

Results- need coords ?, look at quality

Coordinates and qualityHighlight and accept

Searches

Hanawalt

Fink

Ascorbic Acid

Graphics CheckMost high intensity peaks accounted for

Add ascorbic acid – check Results

Ascorbic acid matchesMany low angle peaks

Four Phase Match

Phase Identification

Up to now a typical analysisMatch residuals

Four phases matches 82/93 possible peaks

Go to Data Mining

Check d,I list

2 things – Unmatched lines, error limits

Strong Line Search- with the subfiles

Only 21 Candidate Materials – one is Fe fumarate

Fe Fumarate match

Iterate

ZnO

MgO

Why this works1) Known subfile, 4,647 Materials2) Accurate d-spacings3) small known error

Bin Size = 0.07 Increments(Search esd was 0.03)

Final Answer

MonetiteKCLCaCO3Vitamin CZnO

BrushiteFe FumarateMgOVitamin BCellulose

Major Phases Minor Phases