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Least-Squares Fitting of Time-Domain Signals for Fourier Transform Mass Spectrometry

  • Research Article
  • Published:
Journal of The American Society for Mass Spectrometry

Abstract

To advance Fourier transform mass spectrometry (FTMS)-based molecular structure analysis, corresponding development of the FTMS signal processing methods and instrumentation is required. Here, we demonstrate utility of a least-squares fitting (LSF) method for analysis of FTMS time-domain (transient) signals. We evaluate the LSF method in the analysis of single- and multiple-component experimental and simulated ion cyclotron resonance (ICR) and Orbitrap FTMS transient signals. Overall, the LSF method allows one to estimate the analytical limits of the conventional instrumentation and signal processing methods in FTMS. Particularly, LSF provides accurate information on initial phases of sinusoidal components in a given transient. For instance, the phase distribution obtained for a statistical set of experimental transients reveals the effect of the first data-point problem in FT-ICR MS. Additionally, LSF might be useful to improve the implementation of the absorption-mode FT spectral representation for FTMS applications. Finally, LSF can find utility in characterization and development of filter-diagonalization method (FDM) MS.

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Acknowledgments

The authors express their gratitude to Thermo Fisher Scientific Inc. for providing access under license to Orbitrap transient signals. They are grateful to Alexander Makarov for critical comments on the manuscript. They appreciate the financial support through the Joint Russia–Switzerland Research Program (grant agreement 128357), and the European Research Council (ERC Starting grant 280271 to YOT).

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Authors and Affiliations

  1. Institute for Theoretical and Experimental Physics, 117218, Moscow, Russia

    Tagir Aushev

  2. Biomolecular Mass Spectrometry Laboratory, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland

    Anton N. Kozhinov & Yury O. Tsybin

Authors
  1. Tagir Aushev
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  2. Anton N. Kozhinov
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  3. Yury O. Tsybin
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Correspondence to Yury O. Tsybin.

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Aushev, T., Kozhinov, A.N. & Tsybin, Y.O. Least-Squares Fitting of Time-Domain Signals for Fourier Transform Mass Spectrometry. J. Am. Soc. Mass Spectrom. 25, 1263–1273 (2014). https://doi.org/10.1007/s13361-014-0888-x

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  • DOI: https://doi.org/10.1007/s13361-014-0888-x

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