Isotopic distributions in mass spectra of large molecules

Yergey, James A.; Heller, David; Hansen, G.E.; Cotter, Robert J.; Fenselau, Catherine

doi:10.1021/ac00253a037

Cited by 203 publications

(149 citation statements)

References 20 publications

Supporting

Mentioning

145

Contrasting

Order By: Relevance

“…In the late seventies, Yamamoto and McCloskey [8], and Brownawell and Fillippo [9] argued that for large molecules, the isotopic distribution could be easily obtained by symbolically expanding a polynomial function. Later in the eighties, Yergey and colleagues [10,11] generalized the concept of polynomial expansion to a multinomial expansion. In the nineties, Rockwood and co-workers propagated the use of the convolution [12].…”

Section: Introductionmentioning

confidence: 99%

An Efficient Method to Calculate the Aggregated Isotopic Distribution and Exact Center-Masses

Claesen

Dittwald

Burzykowski

et al. 2012

J. Am. Soc. Mass Spectrom.

View full text Add to dashboard Cite

In this article, we present a computation-and memory-efficient method to calculate the probabilities of occurrence and exact center-masses of the aggregated isotopic distribution of a molecule. The method uses fundamental mathematical properties of polynomials given by the Newton-Girard theorem and Viete's formulae. The calculation is based on the atomic composition of the molecule and the natural abundances of the elemental isotopes in normal terrestrial matter. To evaluate the performance of the proposed method, which we named BRAIN, we compare it with the results obtained from five existing software packages (IsoPro, Mercury, Emass, NeutronCluster, and IsoDalton) for 10 biomolecules. Additionally, we compare the computed mass centers with the results obtained by calculating, and subsequently aggregating, the fine isotopic distribution for two of the exemplary biomolecules. The algorithm will be made available as a Bioconductor package in R, and is also available upon request.

show abstract

Section: Introductionmentioning

confidence: 99%

An Efficient Method to Calculate the Aggregated Isotopic Distribution and Exact Center-Masses

Claesen

Dittwald

Burzykowski

et al. 2012

J. Am. Soc. Mass Spectrom.

View full text Add to dashboard Cite

show abstract

“…As one such example, a simulated mass spectrum for a much larger PMMA 500-mer is provided in Figure 3. This simulation was generated with the IsoPro Version 3.02 software program and is based on an algorithm developed by Yergey et al, 2 as detailed more fully in the experimental section of our highlight. Default parameters for this program were selected to capture over 99.95% of the mass peak abundance in this distribution and to purposely block the inclusion of molecular species constructed from the least probable isotopic combinations residing at the high and low regions or "wings" of the mass envelope.…”

Section: Resultsmentioning

confidence: 99%

“…All computations were based on the algorithm described by Yergey et al 2 Standard default parameters Figure 1. Mass spectrum for a poly(methyl methacrylate) 50-mer that is hydrogen terminated on both chain ends.…”

Section: Simulated Mass Spectra Figuresmentioning

confidence: 99%

Isotopically pure uniform polymers: The final step toward true uniformity in macromolecules

Vogl¹,

Jaycox²,

Simonsick³

2002

J. Polym. Sci. A Polym. Chem.

View full text Add to dashboard Cite

ABSTRACT:Computer-based calculations were used to simulate the mass spectra for a number of uniform macromolecules having fixed, well-defined chain lengths. The presence of naturally occurring carbon, hydrogen, oxygen, and halogen isotopes introduced significant levels of mass heterogeneity into these systems. For a given polymer, mass variability was demonstrated to be a function of both the elemental composition and degree of polymerization of the polymer chain. In many cases, these natural variations in mass exceeded the molecular weight of one or more monomeric repeat units along the polymer backbone, effectively blurring the mass distinction between uniform polymer constructs formed from N and Nϩ1 repeat units. The significance of isotopic diversity and its potential impact on the synthesis and physiochemical properties of highly uniform macromolecules is also discussed.

show abstract

“…The nominal mass of an ion is calculated using the integer mass by ignoring the mass defect of the most abundant isotope of each element (Yergey et al, 1983). This is equivalent as summing the numbers of protons and neutrons in all constituent atoms.…”

Section: Molecular Weight Molecular Ion Exact Mass and Isotope Distmentioning

confidence: 99%

Hyphenated Techniques in Gas Chromatography

Guo¹,

Lankmayr²

2012

Advanced Gas Chromatography - Progress in Agricultural, Biomedical and Industrial Applications

View full text Add to dashboard Cite

Isotopic distributions in mass spectra of large molecules

Cited by 203 publications

References 20 publications

An Efficient Method to Calculate the Aggregated Isotopic Distribution and Exact Center-Masses

An Efficient Method to Calculate the Aggregated Isotopic Distribution and Exact Center-Masses

Isotopically pure uniform polymers: The final step toward true uniformity in macromolecules

Hyphenated Techniques in Gas Chromatography

Contact Info

Product

Resources

About