Abstract
To determine the optimal measurement strategy for fingerprinting condensed phases of pharmaceutical systems using atomic pair distribution functions (PDFs) obtained from data collected using several types of x-ray diffraction instruments.
Methods
PDFs of crystalline and amorphous-phase molecular systems derived from data accessible to copper-, molybdenum-, and silver-anode laboratory sources were compared to one another and synchrotron data using qualitative and quantitative methods.
Results
We find that reliable fingerprinting is still possible using silver and molybdenum laboratory sources, but data from copper anode laboratory sources are unreliable for fingerprinting, yielding ambiguous and potentially incorrect results.
Conclusion
The ambiguities make data measured using low energy x-rays unsuitable for fingerprinting active pharmaceutical ingredients and small molecule systems, and, in general, copper anode diffractometers are undesirable for this purpose; however, laboratory x-ray sources with either Mo or Ag anodes are well suited for this application.
| Language | English |
|---|---|
| Pages | 1041-1048 |
| Number of pages | 8 |
| Journal | Pharmaceutical Research |
| Volume | 28 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 8 Jan 2011 |
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Keywords
- fingerprinting
- amorphous
- nanocrystalline
- pair distribution function
- X-ray diffraction
Cite this
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Data requirements for the reliable use of atomic pair distribution functions in amorphous pharmaceutical fingerprinting. / Dykhne, Timur; Taylor, Ryan; Florence, Alastair; Billinge, Simon J L.
In: Pharmaceutical Research, Vol. 28, No. 5, 08.01.2011, p. 1041-1048.Research output: Contribution to journal › Article
TY - JOUR
T1 - Data requirements for the reliable use of atomic pair distribution functions in amorphous pharmaceutical fingerprinting
AU - Dykhne, Timur
AU - Taylor, Ryan
AU - Florence, Alastair
AU - Billinge, Simon J L
PY - 2011/1/8
Y1 - 2011/1/8
N2 - Purpose To determine the optimal measurement strategy for fingerprinting condensed phases of pharmaceutical systems using atomic pair distribution functions (PDFs) obtained from data collected using several types of x-ray diffraction instruments. Methods PDFs of crystalline and amorphous-phase molecular systems derived from data accessible to copper-, molybdenum-, and silver-anode laboratory sources were compared to one another and synchrotron data using qualitative and quantitative methods. Results We find that reliable fingerprinting is still possible using silver and molybdenum laboratory sources, but data from copper anode laboratory sources are unreliable for fingerprinting, yielding ambiguous and potentially incorrect results. Conclusion The ambiguities make data measured using low energy x-rays unsuitable for fingerprinting active pharmaceutical ingredients and small molecule systems, and, in general, copper anode diffractometers are undesirable for this purpose; however, laboratory x-ray sources with either Mo or Ag anodes are well suited for this application.
AB - Purpose To determine the optimal measurement strategy for fingerprinting condensed phases of pharmaceutical systems using atomic pair distribution functions (PDFs) obtained from data collected using several types of x-ray diffraction instruments. Methods PDFs of crystalline and amorphous-phase molecular systems derived from data accessible to copper-, molybdenum-, and silver-anode laboratory sources were compared to one another and synchrotron data using qualitative and quantitative methods. Results We find that reliable fingerprinting is still possible using silver and molybdenum laboratory sources, but data from copper anode laboratory sources are unreliable for fingerprinting, yielding ambiguous and potentially incorrect results. Conclusion The ambiguities make data measured using low energy x-rays unsuitable for fingerprinting active pharmaceutical ingredients and small molecule systems, and, in general, copper anode diffractometers are undesirable for this purpose; however, laboratory x-ray sources with either Mo or Ag anodes are well suited for this application.
KW - fingerprinting
KW - amorphous
KW - nanocrystalline
KW - pair distribution function
KW - X-ray diffraction
UR - http://www.scopus.com/inward/record.url?scp=79955605406&partnerID=8YFLogxK
U2 - 10.1007/s11095-010-0350-0
DO - 10.1007/s11095-010-0350-0
M3 - Article
VL - 28
SP - 1041
EP - 1048
JO - Pharmaceutical Research
T2 - Pharmaceutical Research
JF - Pharmaceutical Research
SN - 0724-8741
IS - 5
ER -