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X-ray Origins: Protection or Paranoia?

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X-ray Origins: Protection or Paranoia?
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22
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CC Attribution 3.0 Germany:
You are free to use, adapt and copy, distribute and transmit the work or content in adapted or unchanged form for any legal purpose as long as the work is attributed to the author in the manner specified by the author or licensor.
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Release Date2015
LanguageEnglish

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Abstract
Deliberate fabrication of crystallographic data has previously led to falsified structures being published and then later retracted from respected scientific journals. Identified perpetrators, in these cases, had made very simple modifications to structural files, such as manually changing unit cell sizes and atom types, to produce adjusted data. Fortunately they were found to be unable to produce raw experimental data to support their claims. Kroon-Batenburg and Helliwell proposed that the requirement for the deposition of raw crystallographic data may be a potential method of preventing the submission of counterfeit structures. However we can show that the recreation of raw diffraction images is no longer difficult, opening the doors for those less scrupulous to take advantage, if this is not already occurring! Detector frame formats from many manufacturers are well documented and this information can be reverse-engineered to encode synthetic diffraction data. This process was brought to light as a product of research into optimising data collection parameters for charge density studies. The chosen method required us to produce an algorithm which takes data from integrated .raw files as a starting point to create replicas of experimental images. A simple misuse of this code could take structure factors calculated for an entirely fabricated compound and produce diffraction images that, when processed, return the artificial structure. The frames are not visually distinguishable from authentic, experimentally determined, ones and can be fully integrated using standard protocols. We find this situation potentially alarming and requiring immediate attention. A structure refined from data processed from these artificial diffraction images could pass all IUCr checkCIF protocols without raising alerts. We will present such a structure, full details of the algorithms employed and propose methodologies that may safeguard against this approach going undetected.
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