rDolphin: a GUI R package for proficient automatic profiling of 1D 1H-NMR spectra of study datasets
rDolphin: a GUI R package for proficient automatic profiling of 1D 1H-NMR spectra of study datasets
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DOI：
10.1007/s11306-018-1319-y
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发表时间：
2018-03-01
期刊：
影响因子：
3.6
通讯作者：
Canellas, Nicolau
中科院分区：
文献类型：
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作者：
Canueto, Daniel;Gomez, Josep;Canellas, Nicolau
采用基于h -1核磁共振的代谢组学研究的自动分析工具仍然落后于其他方法，因为缺乏适应复杂矩阵研究数据集特性所需的灵活性和交互性。提供一个完全集成这些需求的开源工具，并使分析过程具有可重复性。方法采用新技术优化探索性分析、代谢物鉴定和分析输出质量验证。结果两个复杂矩阵公共数据集的信息量和质量都得到了最大化。rDolphin是一个开源的R软件包（http://github.com/danielcanueto/rDolphin），能够在准确性、再现性和易用性之间提供最好的平衡。
Introduction Adoption of automatic profiling tools for H-1-NMR-based metabolomic studies still lags behind other approaches in the absence of the flexibility and interactivity necessary to adapt to the properties of study data sets of complex matrices.Objectives To provide an open source tool that fully integrates these needs and enables the reproducibility of the profiling process.Methods rDolphin incorporates novel techniques to optimize exploratory analysis, metabolite identification, and validation of profiling output quality.Results The information and quality achieved in two public datasets of complex matrices are maximized.Conclusion rDolphin is an open-source R package (http://github.com/danielcanueto/rDolphin) able to provide the best balance between accuracy, reproducibility and ease of use.