2018
DOI: 10.1007/s13361-018-2018-7
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Extracting Charge and Mass Information from Highly Congested Mass Spectra Using Fourier-Domain Harmonics

Abstract: Native mass spectra of large, polydisperse biomolecules with repeated subunits, such as lipoprotein Nanodiscs, can often be challenging to analyze by conventional methods. The presence of tens of closely spaced, overlapping peaks in these mass spectra can make charge state, total mass, or subunit mass determinations difficult to measure by traditional methods. Recently, we introduced a Fourier Transform-based algorithm that can be used to deconvolve highly congested mass spectra for polydisperse ion population… Show more

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Cited by 31 publications
(48 citation statements)
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“…Also, data processing and bioinformatics resources now permit the precise MS deconvolution of high mass assemblies (e.g. Protein Deconvolution, MagTran, UniDec) [26,27], omics-level prediction of MPCs [16,28], and the automated interpretation of tandem MS data (e.g., ProSight Lite, ProSightPC, TDValidator, mMass) [29,30]. Plus, the development in hybrid mass analyzer technologies [31][32][33], in particular time-of-flight (TOF) [34][35][36] and Fourier Transform (FT), including ion cyclotron resonance (ICR) and Orbitrap [37,38], have expanded the applicability of nMS to analytes with wide-ranging size, shape, complexity, and throughput.…”
Section: Introductionmentioning
confidence: 99%
“…Also, data processing and bioinformatics resources now permit the precise MS deconvolution of high mass assemblies (e.g. Protein Deconvolution, MagTran, UniDec) [26,27], omics-level prediction of MPCs [16,28], and the automated interpretation of tandem MS data (e.g., ProSight Lite, ProSightPC, TDValidator, mMass) [29,30]. Plus, the development in hybrid mass analyzer technologies [31][32][33], in particular time-of-flight (TOF) [34][35][36] and Fourier Transform (FT), including ion cyclotron resonance (ICR) and Orbitrap [37,38], have expanded the applicability of nMS to analytes with wide-ranging size, shape, complexity, and throughput.…”
Section: Introductionmentioning
confidence: 99%
“…Adduction of cations in positive ion mode (or anions in negative ion mode) can increase polydispersity of the biological ion of interest, making accurate mass measurement challenging, and overlapping signal from large, non‐volatile salt cluster ions can further obfuscate analyte signal. Recently, we demonstrated that Fourier transformation (FT) of the mass spectrum can greatly facilitate the analysis of samples exhibiting high degrees of subunit or adduct polydispersity ,. However, in some cases, analyte signals in congested mass spectra elude characterization even with the FT approach due to overlap in both the mass spectrum and frequency domain.…”
Section: Figurementioning
confidence: 99%
“…A “zero‐charge” spectrum using both the fundamental and higher‐harmonic data for each charge state (Figure S7), as well as mass and stoichiometry statistics for all the charge states (Table S1), are reported in Supporting Information using the GT of the PEG 10k spectrum. As in FT‐based analysis, using all available harmonics results in greater accuracy of the reconstructed signal. Interestingly, while the manufacture reported average mass is 10,000 Da, Gábor analysis demonstrates that the average mass of the long‐chain polymer ion population is about ∼30 % larger (13,240±760 Da).…”
Section: Figurementioning
confidence: 99%
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“…To overcome these challenges, multiple deconvolution software programs have been created to help assign charge states and deconvolve intact MS data. [15][16][17][18][19][20][21][22][23][24][25] A recent review has covered a wide variety of deconvolution software. [26] UniDec (Universal Deconvolution) software uses Bayesian deconvolution to quickly assign the charge states of m/z peaks and thus determine the mass.…”
Section: Introductionmentioning
confidence: 99%