Huang Yu-Chieh, Tremouilhac Pierre, Nguyen An, Jung Nicole, Bräse Stefan
Institute of Biological and Chemical Systems-Functional Molecular Systems (IBCS-FMS), Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
Institute of Organic Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131, Karlsruhe, Germany.
J Cheminform. 2021 Feb 10;13(1):8. doi: 10.1186/s13321-020-00481-0.
ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for infrared spectroscopy (IR), mass spectrometry (MS), and one-dimensional H and C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as web-based tool for the analysis of the most often used types of one-dimensional spectroscopic data in synthetic (organic) chemistry research. It was developed to support in particular processes for the use of open file formats which enable the work according to the FAIR data principles. The software can deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS) proposing these data file types to gain interoperable data. ChemSpectra can be extended to read also other formats as exemplified by selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript-based editor can be integrated with other software, as demonstrated by integration into the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation into a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for working with spectroscopic data such as zoom functions, peak picking and automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded into a web application such as an ELN or a repository, the editor can also be used to generate an association of spectra to a sample and a file management. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.
ChemSpectra是一款基于网络的软件，用于可视化和分析光谱数据，集成了红外光谱（IR）、质谱（MS）以及一维氢和碳核磁共振（质子和碳核磁共振）光谱的解决方案。本文对ChemSpectra进行了描述。ChemSpectra作为一款基于网络的工具，用于分析合成（有机）化学研究中最常用的一维光谱数据类型。它的开发尤其支持使用开放文件格式的流程，从而能够依据FAIR数据原则开展工作。该软件可以处理开放文件格式JCAMP-DX（IR、MS、NMR）和mzML（MS），并推荐使用这些数据文件类型以获取可互操作的数据。ChemSpectra还可以扩展以读取其他格式，如特定的RAW类型专有质谱数据文件和FID类型的NMR光谱文件。基于JavaScript的编辑器可以与其他软件集成，例如集成到Chemotion电子实验室笔记本（ELN）和Chemotion存储库中，这展示了其在提供额外功能和可持续研究数据管理选项的数字工作环境中的实现。ChemSpectra支持多种处理光谱数据的功能，如缩放功能、峰挑选以及根据默认或手动定义的阈值进行自动峰检测。NMR特定功能包括参考信号的定义、信号积分、耦合常数计算和多重性分配。嵌入到诸如ELN或存储库之类的网络应用程序中，该编辑器还可用于生成光谱与样品的关联以及文件管理。文件管理支持存储原始光谱以及最后编辑版本和自动生成的png格式光谱图像。为了使光谱编辑器对例如ELN用户的益处最大化，实施了将检测到或手动选择的信号传输到ELN的自动化程序。ChemSpectra根据AGPL许可发布，以鼓励社区对其进行重新使用和进一步开发。
