Laboratoire de Chimie Moléculaire, CNRS - IP Paris, Ecole polytechnique, Route de Saclay, Palaiseau, 91128, France.
Centre de Mathématiques Appliquées, CNRS - IP Paris, Ecole polytechnique, Route de Saclay, Palaiseau, 91128, France.
Rapid Commun Mass Spectrom. 2021 Mar 30;35(6):e9015. doi: 10.1002/rcm.9015.
High-resolution mass spectrometry based non-targeted screening has a huge potential for applications in environmental sciences, engineering and regulation. However, it produces large datasets for which full appropriate processing is a real challenge; the development of processing software is the last building-block to enable large-scale use of this approach.
A new software application, SPIX, has been developed to extract relevant information from high-resolution mass spectral datasets. Dealing with intrinsic sample variability and reducing operator subjectivity, it opens up opportunities and promising prospects in many areas of analytical chemistry. SPIX is freely available at: http://spix.webpopix.org.
Two features of the software are presented in the field of environmental analysis. An example illustrates how SPIX reveals photodegradation reactions in wastewater by fitting kinetic models to significant changes in ion abundance over time. A second example shows the ability of SPIX to detect photoproducts at trace amounts in river water, through comparison of datasets from samples taken before and after irradiation.
SPIX has shown its ability to reveal relevant modifications between two series of large datasets, allowing, for instance, the study of the consequences of a given event on a complex substrate. Most of all - and it is to our knowledge the only software currently available allowing this - it can reveal and monitor any kind of reaction in all types of mixture.
基于高分辨率质谱的非靶向筛选在环境科学、工程和法规中有很大的应用潜力。然而，它会产生大量的数据集，对其进行全面适当的处理是一个真正的挑战；开发处理软件是实现这种方法大规模应用的最后一个环节。
开发了一个名为 SPIX 的新软件应用程序，用于从高分辨率质谱数据集提取相关信息。该软件能够处理内在的样本变异性并减少操作人员的主观性，为分析化学的许多领域开辟了机会和广阔前景。SPIX 可在以下网址免费获取：http://spix.webpopix.org。
本文在环境分析领域介绍了该软件的两个功能。一个示例说明了 SPIX 如何通过拟合时间相关的离子丰度显著变化的动力学模型，揭示废水中的光降解反应。第二个示例展示了 SPIX 通过比较辐照前后水样的数据，以痕量检测河水中光产物的能力。
SPIX 已经证明了它能够揭示两个大型数据集之间的相关变化，例如，研究给定事件对复杂基质的影响。最重要的是——据我们所知，它是目前唯一允许这种情况的软件——它可以揭示和监测所有类型混合物中的任何类型的反应。
