Mass recalibration for desorption electrospray ionization mass spectrometry imaging using endogenous reference ions

Mass spectrometry imaging (MSI) data often consist of tens of thousands of mass spectra collected from a sample surface. During the time necessary to perform a single acquisition, it is likely that uncontrollable factors alter the validity of the initial mass calibration of the instrument, resulting...

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Bibliographic Details
Published in:BMC bioinformatics 2022-04, Vol.23 (1), p.133-17, Article 133
Main Authors: Inglese, Paolo, Huang, Helen Xuexia, Wu, Vincen, Lewis, Matthew R, Takats, Zoltan
Format: Article
Language:English
Subjects:
Accuracy
Analyzers
Annotations
Biological properties
Biological samples
Calibration
Computer applications
Datasets
Desorption
Diagnostic Imaging
Electrospraying
Ionization
Ions
Mass spectra
Mass spectrometry
Mass spectroscopy
Methods
Reproducibility of Results
Scientific imaging
Signal quality
Spatial distribution
Spectrometry, Mass, Electrospray Ionization - methods
Spectroscopy
Spectrum analysis
Time series
User interface
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Description
Summary:Mass spectrometry imaging (MSI) data often consist of tens of thousands of mass spectra collected from a sample surface. During the time necessary to perform a single acquisition, it is likely that uncontrollable factors alter the validity of the initial mass calibration of the instrument, resulting in mass errors of magnitude significantly larger than their theoretical values. This phenomenon has a two-fold detrimental effect: (a) it reduces the ability to interpret the results based on the observed signals, (b) it can affect the quality of the observed signal spatial distributions. We present a post-acquisition computational method capable of reducing the observed mass drift by up to 60 ppm in biological samples, exploiting the presence of typical molecules with a known mass-to-charge ratio. The procedure, tested on time-of-flight and Orbitrap mass spectrometry analyzers interfaced to a desorption electrospray ionization (DESI) source, improves the molecular annotation quality and the spatial distributions of the detected ions. The presented method represents a robust and accurate tool for performing post-acquisition mass recalibration of DESI-MSI datasets and can help to increase the reliability of the molecular assignment and the data quality.
ISSN:1471-2105
1471-2105
DOI:10.1186/s12859-022-04671-5