### Abstract

A new data mining method is proposed for the determination of the copolymer composition from moderate/low resolution complex mass spectra. The Mass-remainder analysis (MARA) does not require a "Kendrick-like" transformation to a new mass scale, it is simply based on the calculation of the remainder after dividing by the exact mass of one of the repeat units of the copolymer (e.g., B of an A/B copolymer). Plotting the remainder of this division (MR) versus m/z the homologous series differing only by a number of base units (e.g., B unit) can be visualized. The number of A units (n_{A}) and subsequently n_{B} is assigned to the m/z peaks using the bijective n_{A}, MR mapping. Simultaneously, our algorithm removes the isotopes from the peak list. However, the intensities of the monoisotopes are increased to the value corresponding, approximately, to the total intensity of their isotope peaks. The correction of the mass spectral peak intensities enables the accurate calculation of the usual polymer and copolymer quantities: the molecular weight-average, the number-averaged molecular weight of A and B units, the composition drift, or the bivariate distribution, among others. Our Mass-remainder analysis method was demonstrated by the analysis of various ethylene oxide/propylene oxide copolymers.

Original language | English |
---|---|

Pages (from-to) | 3892-3897 |

Number of pages | 6 |

Journal | Analytical Chemistry |

Volume | 90 |

Issue number | 6 |

DOIs | |

Publication status | Published - márc. 20 2018 |

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### ASJC Scopus subject areas

- Analytical Chemistry

### Cite this

*Analytical Chemistry*,

*90*(6), 3892-3897. https://doi.org/10.1021/acs.analchem.7b04730

**Mass-Remainder Analysis (MARA) : A New Data Mining Tool for Copolymer Characterization.** / Nagy, Tibor; Kuki, Ákos; Zsuga, M.; Kéki, S.

Research output: Article

*Analytical Chemistry*, vol. 90, no. 6, pp. 3892-3897. https://doi.org/10.1021/acs.analchem.7b04730

}

TY - JOUR

T1 - Mass-Remainder Analysis (MARA)

T2 - A New Data Mining Tool for Copolymer Characterization

AU - Nagy, Tibor

AU - Kuki, Ákos

AU - Zsuga, M.

AU - Kéki, S.

PY - 2018/3/20

Y1 - 2018/3/20

N2 - A new data mining method is proposed for the determination of the copolymer composition from moderate/low resolution complex mass spectra. The Mass-remainder analysis (MARA) does not require a "Kendrick-like" transformation to a new mass scale, it is simply based on the calculation of the remainder after dividing by the exact mass of one of the repeat units of the copolymer (e.g., B of an A/B copolymer). Plotting the remainder of this division (MR) versus m/z the homologous series differing only by a number of base units (e.g., B unit) can be visualized. The number of A units (nA) and subsequently nB is assigned to the m/z peaks using the bijective nA, MR mapping. Simultaneously, our algorithm removes the isotopes from the peak list. However, the intensities of the monoisotopes are increased to the value corresponding, approximately, to the total intensity of their isotope peaks. The correction of the mass spectral peak intensities enables the accurate calculation of the usual polymer and copolymer quantities: the molecular weight-average, the number-averaged molecular weight of A and B units, the composition drift, or the bivariate distribution, among others. Our Mass-remainder analysis method was demonstrated by the analysis of various ethylene oxide/propylene oxide copolymers.

AB - A new data mining method is proposed for the determination of the copolymer composition from moderate/low resolution complex mass spectra. The Mass-remainder analysis (MARA) does not require a "Kendrick-like" transformation to a new mass scale, it is simply based on the calculation of the remainder after dividing by the exact mass of one of the repeat units of the copolymer (e.g., B of an A/B copolymer). Plotting the remainder of this division (MR) versus m/z the homologous series differing only by a number of base units (e.g., B unit) can be visualized. The number of A units (nA) and subsequently nB is assigned to the m/z peaks using the bijective nA, MR mapping. Simultaneously, our algorithm removes the isotopes from the peak list. However, the intensities of the monoisotopes are increased to the value corresponding, approximately, to the total intensity of their isotope peaks. The correction of the mass spectral peak intensities enables the accurate calculation of the usual polymer and copolymer quantities: the molecular weight-average, the number-averaged molecular weight of A and B units, the composition drift, or the bivariate distribution, among others. Our Mass-remainder analysis method was demonstrated by the analysis of various ethylene oxide/propylene oxide copolymers.

UR - http://www.scopus.com/inward/record.url?scp=85044176481&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85044176481&partnerID=8YFLogxK

U2 - 10.1021/acs.analchem.7b04730

DO - 10.1021/acs.analchem.7b04730

M3 - Article

C2 - 29443513

AN - SCOPUS:85044176481

VL - 90

SP - 3892

EP - 3897

JO - Analytical Chemistry

JF - Analytical Chemistry

SN - 0003-2700

IS - 6

ER -