The four Rs and crystal structure analysis: reliability, reproducibility, replicability and reusability

Abstract

Within science, of which crystallography is a key part, there are questions posed to all fields that challenge the trust in results. The US National Academies of Sciences, Engineering and Medicine published a thorough report in 2019 on the Reproducibility and Replicability of Science: replicability being where a totally new study attempts to confirm if a phenomenon can be seen independently of another study. Data reuse is a key term in the FAIR data accord [Wilkinson et al. (2016). Sci. Data, 3, 160018], where the acronym FAIR means findable, accessible, interoperable and reusable. In the social sciences, the acronym FACT (namely fairness, accuracy, confidentiality and transparency) has emerged, the idea being that data should be FACTual to ensure trust [van der Aalst et al. (2017). Bus. Inf. Syst. Eng. 59, 311-313]. A distinction also must be made between accuracy and precision; indeed, the authors' lectures at the European Crystallography School ECS6 independently emphasized the need for use of other methods as well as crystal structure analysis to establish accuracy in biological and chemical/material functional contexts. The efforts by disparate science communities to introduce new terms to ensure trust have merit for discussion in crystallographic teaching commissions and possible adoption by crystallographers too.

Keywords: reliability; replicability; reproducibility; reuse; trust.

Figure 1

Trust in science is built up from different facets, which we detail in this article. These keywords that surround the central word ‘trust’ include our usual crystallographic community word ‘reliability’. Other science communities and policy bodies have emphasized other keywords to ensure ‘trust’ in science. We think each has merit and could usefully assist the crystallographic community policies such as in journal notes for authors, as well as how we engage with the public and students.