SPIX: A new software package to reveal chemical reactions at trace amounts in very complex mixtures from high-resolution mass spectra dataset.

ABSTRACT:

Rationale

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.

Methods

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.

Results

Two features of the software are presen

SUBMITTER: Nicol E 

PROVIDER: S-EPMC7900974 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature