caa a22 4500 445313749 CHVBK 20180317142639.0 cr unu---uuuuu 170323e20110501xx s 000 0 eng 10.1007/s11095-010-0350-0 doi (NATIONALLICENCE)springer-10.1007/s11095-010-0350-0 Data Requirements for the Reliable Use of Atomic Pair Distribution Functions in Amorphous Pharmaceutical Fingerprinting [Elektronische Daten] [Timur Dykhne, Ryan Taylor, Alastair Florence, Simon Billinge] ABSTRACT: 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. Springer Science+Business Media, LLC, 2011 amorphous nationallicence fingerprinting nationallicence nanocrystalline nationallicence pair distribution function (PDF) nationallicence x-ray diffraction (XRD) nationallicence API : active pharmaceutical ingredient nationallicence PDF : pair distribution function nationallicence XRD : x-ray diffraction nationallicence TS-PDF : total scattering pair distribution function nationallicence CALS : copper-anode laboratory source nationallicence MALS : molybdenum-anode laboratory source nationallicence SALS : silver-anode laboratory source nationallicence Dykhne Timur Department of Applied Physics and Applied Mathematics, Columbia University, 500 W. 120th St., Room 200 Mudd, MC 4701, 10027, New York, New York, USA aut Taylor Ryan Solid-State Research Group, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, G4 ONR, Glasgow, UK aut Florence Alastair Solid-State Research Group, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, G4 ONR, Glasgow, UK aut Billinge Simon Department of Applied Physics and Applied Mathematics, Columbia University, 500 W. 120th St., Room 200 Mudd, MC 4701, 10027, New York, New York, USA aut Pharmaceutical Research Springer US; http://www.springer-ny.com 28/5(2011-05-01), 1041-1048 0724-8741 28:5<1041 2011 28 11095 https://doi.org/10.1007/s11095-010-0350-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11095-010-0350-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dykhne Timur Department of Applied Physics and Applied Mathematics, Columbia University, 500 W. 120th St., Room 200 Mudd, MC 4701, 10027, New York, New York, USA aut NATIONALLICENCE 700 1- Taylor Ryan Solid-State Research Group, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, G4 ONR, Glasgow, UK aut NATIONALLICENCE 700 1- Florence Alastair Solid-State Research Group, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, G4 ONR, Glasgow, UK aut NATIONALLICENCE 700 1- Billinge Simon Department of Applied Physics and Applied Mathematics, Columbia University, 500 W. 120th St., Room 200 Mudd, MC 4701, 10027, New York, New York, USA aut NATIONALLICENCE 773 0- Pharmaceutical Research Springer US; http://www.springer-ny.com 28/5(2011-05-01), 1041-1048 0724-8741 28:5<1041 2011 28 11095 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer