Mathematical tools in analytical mass spectrometry

  title={Mathematical tools in analytical mass spectrometry},
  author={Juris Meija},
  journal={Analytical and Bioanalytical Chemistry},
  • J. Meija
  • Published 3 March 2006
  • Chemistry
  • Analytical and Bioanalytical Chemistry
AbstractOver the last few decades, mass spectrometry has become a powerful tool for exploring various aspects of molecular processes occurring in biological systems. Such exploration is leading to a greater understanding of various complex life processes; unraveling these processes poses the greatest challenge to contemporary bioscience. With due respect to sample preparation, data analysis is rapidly becoming a major obstacle to the conversion of experimental knowledge into valid conclusions… 
Measured mass to stoichoimetric formula through exhaustive search
Abstract Electrospray ionisation has revolutionised mass spectrometry. Coupled to high mass resolution, it provides the stoichiometric formula of a lot of molecules in a mixture. The link between the
Advances in structure elucidation of small molecules using mass spectrometry
This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybridmass spectrometric and orthogonal chromatographic approaches.
Fourier transform mass spectrometry for metabolome analysis.
The improvements provided for metabolomics by different types of FT/MS instruments are evaluated, together with the ability of these platforms to cover the various analytical requirements: global metabolite profiling, absolute quantification and also structural characterization, of metabolomics.
Mass spectrometry for the identification of the discriminating signals from metabolomics: current status and future trends.
Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules
This work reviews the available approaches to annotation and identification of chemical compounds based on electrospray ionization (ESI-MS) data, and applies several of the available methods to three compounds, kaempferol, reserpine, and verapamil, and investigates whether this results in reliable identifications.
Mass spectrometric characterization of naphthenic acids in environmental samples: a review.
Future MS research will likely focus on development of more reliable quantitative methods that use chromatography and internal standards, the utility of representative model naphthenic acids as surrogates for the complex NA mixtures, and development of congener-specific analysis of the principal toxic components.
Chemometric classification of low-resolution spectra of organic iron derivatives
Introduction Mass spectrometry (MS) is an instrumental technique which enables identification of unknown substance or determination its structure from mass spectrum. Identification of any chemical
Computational approach of protein analysis using affinity chromatography: application to proteomics
The computation of chromatography coupled mass spectrometric data is reviewed, highlighting the role of affinity chromatography and its high molecular specificity.


Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the van Krevelen diagram.
This work proposes and demonstrates an approach using the van Krevelen diagram that can be visualized in a way that allows for possible reaction pathways to be identified and presented, and qualitative analyses on major classes of compounds that comprise ultrahigh-resolution spectra.
Popitam: Towards new heuristic strategies to improve protein identification from tandem mass spectrometry data
This work presents a new algorithm dedicated to automated protein identification from tandem mass spectrometry (MS/MS) data by searching a peptide sequence database that consists of matching theoretical peptide sequences issued from a database with a structured representation of the source MS/MS spectrum.
Informatics and Mass Spectrometry Challenge
  • J. Meija
  • Physics
    Analytical and bioanalytical chemistry
  • 2005
The Analytical Challenge is a series of puzzles to entertain and challenge the authors' readers, and Mass spectrometry is the topic in the present challenge.
On peptide de novo sequencing: a new approach
A procedure is presented for the automatic determination of the amino acid sequence of peptides by processing data obtained from mass spectrometry analysis, and the results are very encouraging both from the accuracy and computational points of view.
Petroleomics: the next grand challenge for chemical analysis.
The key features that have opened up this new field have been ultrahigh-resolution FT-ICR mass analysis, specifically, the capability to resolve species differing in elemental composition by C(3) vs SH(4) (i.e., 0.0034 Da), thereby extending to >900 Da the upper limit for unique assignment of elemental composition based on accurate mass measurement.
A chemometric approach to detection and characterization of multiple protein conformers in solution using electrospray ionization mass spectrometry.
The new chemometric approach appears to be well-suited for monitoring protein dynamics in highly heterogeneous systems consisting of multiple proteins sampling a range of conformational states.
Deconvoluting Isotopic Distributions to Evaluate Parent/Fragment Ion Relationships
Traditionally, the broad isotopic distributions typical of most large molecules are seen as an impediment to the use of tandem mass spectrometry (MS/MS) for the sequencing of large biomolecules
Simultaneous quantitative analysis of isobars by tandem mass spectrometry from unresolved chromatographic peaks.
Analytical equations and a matrix-based approach for deconvoluting the concentration of individual components from the total peak intensity for two and three isobars and also a Matrix-based generalization to any number of compounds are presented.
Accuracy Requirements for Peptide Characterization by Monoisotopic Molecular Mass Measurements
Accurately measured monoisotopic mass of a biomolecule can reveal its elemental and, in the case of a biopolymer, its monomer composition. In this work, the limitations of the technique were analyzed