ASpecD:聚焦于可重复性和良好科学实践的光谱数据分析的模块化框架**

IF 6.1 Q1 CHEMISTRY, MULTIDISCIPLINARY Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-04-28 DOI:10.1002/cmtd.202100097
Jara Popp, Dr. Till Biskup
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引用次数: 0

摘要

可重复性是科学的核心。然而,大多数发表的结果通常缺乏独立复制所必需的信息。更重要的是,由于缺乏每个处理和分析步骤(包括所有涉及的参数)的无间隙记录,大多数作者将无法复制几年前的结果。只有一种方法可以克服这个问题:开发强大的数据分析工具,同时在应用中保持最大的灵活性,允许用户以科学合理的方式执行高级处理步骤。同时,重现性和可追溯性分析的唯一可行方法是减轻用户记录所有处理步骤及其参数的责任。这只能通过使用一个系统来处理这些重要但经常被忽视的任务来实现。在这里,我们提出了一个解决方案:一个用Python编程语言编写的光谱数据分析框架(ASpecD),可以在不需要任何实际编程的情况下使用。该框架是开源和免费的,重点是可用性、占地面积小和模块化,同时确保可重复性和良好的科学实践。此外,我们还提出了一套用于科学软件开发和数据分析的最佳实践和设计规则。总之,这使科学家能够专注于他们的研究,最大限度地减少了对实施复杂软件工具的需求,同时确保了完全的可重复性。我们预计这将对可重复性和良好的科学实践产生重大影响,因为我们提高了对其重要性的认识,总结了经过验证的最佳实践,并提出了一个工作友好的软件解决方案。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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ASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice**

Reproducibility is at the heart of science. However, most published results usually lack the information necessary to be independently reproduced. Even more, most authors will not be able to reproduce the results from a few years ago due to lacking a gap-less record of every processing and analysis step including all parameters involved. There is only one way to overcome this problem: developing robust tools for data analysis that, while maintaining a maximum of flexibility in their application, allow the user to perform advanced processing steps in a scientifically sound way. At the same time, the only viable approach for reproducible and traceable analysis is to relieve the user of the responsibility for logging all processing steps and their parameters. This can only be achieved by using a system that takes care of these crucial though often neglected tasks. Here, we present a solution to this problem: a framework for the analysis of spectroscopic data (ASpecD) written in the Python programming language that can be used without any actual programming needed. This framework is made available open-source and free of charge and focusses on usability, small footprint and modularity while ensuring reproducibility and good scientific practice. Furthermore, we present a set of best practices and design rules for scientific software development and data analysis. Together, this empowers scientists to focus on their research minimising the need to implement complex software tools while ensuring full reproducibility. We anticipate this to have a major impact on reproducibility and good scientific practice, as we raise the awareness of their importance, summarise proven best practices and present a working user-friendly software solution.

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