1995
DOI: 10.1016/1044-0305(95)00017-8
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Determination of monoisotopic masses and ion populations for large biomolecules from resolved isotopic distributions

Abstract: The coupling of electrospray ionization with Fourier-transform mass spectrometry allows the analysis of large biomolecules with mass-measuring errors of less than 1 ppm. The large number of atoms incorporated in these molecules results in a low probability for the all-monoisotopic species. This produces the potential to misassign the number of heavy isotopes in a specific peak and make a mass error of ±1 Da, although the certainty of the measurement beyond the decimal place is greater than 0.1 Da. Statistical … Show more

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Cited by 455 publications
(457 citation statements)
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“…Mass spectral data were subjected to a unique scaling analysis [9] that used averagine [8] as the mass reference. Averagine is a hypothetical amino acid residue with a mass of 111.0543052 u that is statistically obtained by sampling all of the amino acids in naturallyoccurring proteins [8].…”
Section: Scaling Analysis Of Peptide Fragment Ionsmentioning
confidence: 99%
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“…Mass spectral data were subjected to a unique scaling analysis [9] that used averagine [8] as the mass reference. Averagine is a hypothetical amino acid residue with a mass of 111.0543052 u that is statistically obtained by sampling all of the amino acids in naturallyoccurring proteins [8].…”
Section: Scaling Analysis Of Peptide Fragment Ionsmentioning
confidence: 99%
“…Averagine is a hypothetical amino acid residue with a mass of 111.0543052 u that is statistically obtained by sampling all of the amino acids in naturallyoccurring proteins [8]. The scaling conversion of the peptide ion mass from the IUPAC scale ( 12 C ϭ 12 u as the mass reference) to the averagine scale (averagine mass ϭ 111 u* as the mass reference with zero mass defect; u*: the mass unit on the averagine scale) uses a scaling factor of 0.999493894 (ϭ 111/111.0543052) [9].…”
Section: Scaling Analysis Of Peptide Fragment Ionsmentioning
confidence: 99%
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“…The prior knowledge about the isotopic distribution allows us to discriminate in a mass spectrum between a series of valid peptide peaks and peaks originating from noise. The expected probabilities of the isotopic distribution are estimated by using the method proposed by Valkenborg et al [13] This method predicts the ratios between the expected probabilities of the successive isotopic variants, based on a set of theoretical peptides constructed from the average amino acid averagine proposed by Senko et al [14] To validate the candidate for a monoisotopic peptide peak, and to distinguish it from a series of noise peaks, the Pearson's chi-squared test statistic is calculated as:…”
Section: Peptide Peak Validationmentioning
confidence: 99%