Advanced fundamentals in Fourier transform mass spectrometry

Tsybin, Yury O.; Nagornov, Konstantin O.; Kozhinov, Anton N.

doi:10.1016/b978-0-12-814013-0.00005-3

Cited by 18 publications

(33 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…(iv) Another setting is the application of the m/z-to-frequency relationships and standard resolution settings for all major models of Orbitraps, and both standard and customized FT-ICR MS instruments. 13 An equation example shown in Figure 1c is for the Orbitrap FTMS with a D30 Orbitrap model and 5 kV applied to the central electrode, as realized, e.g., in a standard Q Exactive Orbitrap FTMS. 38 Transient length (detection period) can be defined based on the selected resolution Peptide Isotopic Distribution Analysis.…”

Section: ■ Experimental Methodsmentioning

confidence: 99%

“…1,[5][6][7][8][9][10][11] These have been projected onto the principles of data acquisition and processing with Orbitrap FTMS. [12][13][14] In a comprehensive study related to FT artifacts understanding, Rockwood and Erve described reasons why and how the peaks observed in FT mass spectra can differ from those expected from a linear processing of information encoded in transients on the isotopic fine structure (IFS) level of the corresponding compounds. 15 While their report focused exclusively on analysis of artifacts in mass spectra represented in magnitude FT (mFT) mode and as a result of apodization with a full (Hann) window, a number of conclusions and predictions they draw extends to the broader field of FTMS, addressing also modern data processing approaches.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Transient-Mediated Simulations of FTMS Isotopic Distributions and Mass Spectra to Guide Experiment Design and Data Analysis

Nagornov

Kozhinov

Gasilova

et al. 2020

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

Fourier transform mass spectrometry (FTMS) applications require accurate analysis of extremely complex mixtures of species in a wide mass and charge state ranges. To optimize the related FTMS data analysis accuracy, parameters for data acquisition and the allied data processing should be selected rationally and their influence on the data analysis outcome is to be understood. Thus, to facilitate this selection process and to guide the experiment design and data processing workflows, we implemented the underlying algorithms in a software tool with a graphic user interface, FTMS Isotopic Simulator. This tool accurately computes FTMS data via time-domain data (transient) simulations for userdefined molecular species of interest and FTMS instruments, including diverse Orbitrap FTMS models, followed by user-specified FT processing steps. Herein we describe implementation and benchmarking of this tool for analysis of a wide range of compounds, as well as compare simulated and experimentallygenerated FTMS data. In particular, we discuss the use of this simulation tool for narrowband and broadband, low-and high-resolution analysis of small molecules, peptides and proteins, up to the level of their isotopic fine structures. By demonstrating the allied FT processing artifacts, we raise awareness of a proper selection of FT processing parameters for modern applications of FTMS, including intact mass analysis of proteoforms and top-down proteomics. Overall, the described transient-mediated approach to simulate FTMS data has proven useful for supporting contemporary FTMS applications. We also find its utility in fundamental FTMS studies and creating didactic materials for FTMS teaching.

show abstract

Section: ■ Experimental Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Transient-Mediated Simulations of FTMS Isotopic Distributions and Mass Spectra to Guide Experiment Design and Data Analysis

Nagornov

Kozhinov

Gasilova

et al. 2020

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

show abstract

“…However, to the best of our knowledge, full profile mass spectra acquisition as well as user-controlled noise-thresholding capability for reduced profile mass spectra acquisition are typically not available to the GC Orbitrap end-users. Moreover, even full profile eFT mass spectra would not match the performance attainable using averaging of transients or aFT mass spectra, as described elsewhere. , …”

Section: Experimental Methodsmentioning

confidence: 99%

Trace-Level Persistent Organic Pollutant Analysis with Gas-Chromatography Orbitrap Mass Spectrometry—Enhanced Performance by Complementary Acquisition and Processing of Time-Domain Data

Nagornov

Zennegg

Kozhinov

et al. 2020

J. Am. Soc. Mass Spectrom.

Self Cite

View full text Add to dashboard Cite

The range of commercial techniques for high-resolution gas-chromatography–mass spectrometry (GC–MS) has been recently extended with the introduction of GC Orbitrap Fourier transform mass spectrometry (FTMS). We report on progress with quantitation performance in the analysis of persistent organic pollutants (POP), by averaging of time-domain signals (transients), from a number of GC–FTMS experiment replicates. Compared to a standard GC–FTMS measurement (a single GC–FTMS experiment replicate, mass spectra representation in reduced profile mode), for the 10 GC–FTMS technical replicates of ultratrace POP analysis, sensitivity improvement of up to 1 order of magnitude is demonstrated. The accumulation method was implemented with an external high-performance data acquisition system and dedicated data processing software to acquire the time-domain data for each GC–FTMS replicate and to average the acquired GC–FTMS data sets. Concomitantly, the increased flexibility in ion signal detection allowed the attainment of ultrahigh-mass resolution (UHR), approaching R = 700 000 at m/z = 200.

show abstract

“…these resolutions can be improved by instrumental and/or data processing techniques; the acquisition of full transients for custom-designed signal processing allowed a resolution of 3.5 M at m/z 600 (6-s transient) in a model experiment using Orbitrap Lumos (Tsybin et al, 2019). The resolving power decreases when m/z increases (linearly for FT ICR and as square root for Orbitrap).…”

Section: Marshall Et Al Considered All the Possible Elemental Composmentioning

confidence: 99%

“…The resolutions of the new Orbitrap MS models are comparable with the 7-T FT ICR; the highest reported resolution at m/z 400 was 841,000 (absorption mode, 3-s transient) (Schmidt et al, 2018 ). It is worth noting that these resolutions can be improved by instrumental and/or data processing techniques; the acquisition of full transients for custom-designed signal processing allowed a resolution of 3.5 M at m/z 600 (6-s transient) in a model experiment using Orbitrap Lumos (Tsybin et al, 2019 ). The resolving power decreases when m/z increases (linearly for FT ICR and as square root for Orbitrap).…”

Section: Ultrahigh-resolution High Mass Accuracy Ms: Resolving Power mentioning

confidence: 99%

Potential of Fourier Transform Mass Spectrometry (Orbitrap and Ion Cyclotron Resonance) for Speciation of the Selenium Metabolome in Selenium-Rich Yeast

et al. 2020

View full text Add to dashboard Cite

The evolution of the field of element speciation, from the targeted analysis for specific element species toward a global exploratory analysis for the entirety of metal- or metalloid-related compounds present in a biological system (metallomics), requires instrumental techniques with increasing selectivity and sensitivity. The selectivity of hyphenated techniques, combining chromatography, and capillary electrophoresis with element-specific detection (usually inductively coupled plasma mass spectrometry, ICP MS), is often insufficient to discriminate all the species of a given element in a sample. The necessary degree of specificity can be attained by ultrahigh-resolution (R >100,000 in the m/z < 1,000 range for a 1 s scan) mass spectrometry based on the Fourier transformation of an image current of the ions moving in an Orbitrap or an ion cyclotron resonance (ICR) cell. The latest developments, allowing the separate detection of two ions differing by a mass of one electron (0.5 mDa) and the measurement of their masses with a sub-ppm accuracy, make it possible to produce comprehensive lists of the element species present in a biological sample. Moreover, the increasing capacities of multistage fragmentation often allow their de novo identification. This perspective paper critically discusses the potential state-of-the-art of implementation, and challenges in front of FT (Orbitrap and ICR) MS for a large-scale speciation analysis using, as example, the case of the metabolism of selenium by yeast.

show abstract

Advanced fundamentals in Fourier transform mass spectrometry

Cited by 18 publications

References 48 publications

Transient-Mediated Simulations of FTMS Isotopic Distributions and Mass Spectra to Guide Experiment Design and Data Analysis

Transient-Mediated Simulations of FTMS Isotopic Distributions and Mass Spectra to Guide Experiment Design and Data Analysis

Trace-Level Persistent Organic Pollutant Analysis with Gas-Chromatography Orbitrap Mass Spectrometry—Enhanced Performance by Complementary Acquisition and Processing of Time-Domain Data

Potential of Fourier Transform Mass Spectrometry (Orbitrap and Ion Cyclotron Resonance) for Speciation of the Selenium Metabolome in Selenium-Rich Yeast

Contact Info

Product

Resources

About