SpectraX: A Straightforward Tool for Principal Component Analysis-Based Spectral Analysis

The analysis of complex
spectra is an important component of direct/ambient
mass spectrometry (MS) applications such as natural product screening.
Unlike chromatography-based metabolomics or proteomics approaches,
which rely on software and algorithms, the work of spectral screening
is mostly performed manually in the initial stages of research and
relies heavily on the experience of the analyst. As a result, throughput
and spectral screening reliability are problematic when dealing with
large amounts of data. Here, we present SpectraX, a MATLAB-based application,
which can analyze MS spectra and quickly locate m/z features from them. Principal component analysis
(PCA) is used to analyze the data set, and scoring plots are presented
to help in understanding the clustering of data. The algorithm uses
mass to charge (m/z) features to
produce a list of potential natural products.