Abstract
RationaleHigh‐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.MethodsA 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.ResultsTwo 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.ConclusionsSPIX 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.
Highlights
High-resolution mass spectrometry (HRMS) is experiencing unprecedented growth
Degradation of Maprotiline in wastewater under an advanced oxidation process was carried out in a pilot plant, with the aim of testing the ability of SPIX to follow the degradation of contaminants and the evolution of their transformation products
This pilot plan was set up by FACSA, a Spanish company operating water treatment plants, to design, optimize and compare novel water treatment processes; the operational parameters and analytical conditions are given in the Supplementary information SI-3
Summary
High-resolution mass spectrometry (HRMS) is experiencing unprecedented growth. It appeared in the early 1970s with dual-focus devices combining magnetic and electrostatic fields, and continued its development with the introduction of time-of-flight, Orbitraps, and Fourier Transform-Ion Cyclotron Resonance (FT-ICR) analyzers. If FT-ICR mass spectrometers remain the most accurate today, high end QTOFs and QEx Orbitraps provide accuracies below 3 ppm. High-resolution analyzers can differentiate isobaric ions: i.e., ions with the same nominal mass but different exact masses, and different chemical formulas, such as N2+. High resolution is a very valuable asset: it greatly improves the selectivity and specificity of "traditional" detection and quantification methods (in comparison with low-resolution analyzers), and greatly facilitates structural elucidation by assigning raw formulae to the detected ions.[1]
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