Literature DB >> 16713288

Mass spectrometric separation and quantitation of overlapping isotopologues. H2O/HOD/D2O and H2Se/HDSe/D2Se mixtures.

Juris Meija1, Zoltan Mester, Alessandro D'Ulivo.   

Abstract

Three conceptually different mathematical methods are presented for accurate mass spectrometric determination of H2O/HOD/D2O and H2Se/HDSe/D2Se concentrations from mixtures. These are alternating least-squares, weighted two-band target entropy minimization, and a statistical mass balance model. The otherwise nonmeasurable mass spectra of partially deuterated isotopologues (HOD and HDSe) are mathematically constructed. Any recorded isotopologue mixture mass spectra are then deconvoluted by least-squares into their components. This approach is used to study the H2O/D2O exchange reaction, and is externally validated gravimetrically. The H2O/D2O exchange equilibrium constant is also measured from the deconvoluted 70 eV electron impact GC/MS data (K = 3.85 +/- 0.03).

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Year:  2006        PMID： 16713288     DOI： 10.1016/j.jasms.2006.02.008

Source DB:  PubMed          Journal:  J Am Soc Mass Spectrom        ISSN： 1044-0305            Impact factor:   3.109


  12 in total

1.  Comparing similar spectra: from similarity index to spectral contrast angle.

Authors:  Katty X Wan; Ilan Vidavsky; Michael L Gross
Journal:  J Am Soc Mass Spectrom       Date:  2002-01       Impact factor: 3.109

2.  Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set.

Authors:  Effendi Widjaja; Marc Garland
Journal:  J Comput Chem       Date:  2002-07-15       Impact factor: 3.376

3.  Band-target entropy minimization. A robust algorithm for pure component spectral recovery. Application to complex randomized mixtures of six components.

Authors:  Effendi Widjaja; Chuanzhao Li; Wee Chew; Marc Garland
Journal:  Anal Chem       Date:  2003-09-01       Impact factor: 6.986

4.  Deconvolution of isobaric interferences in mass spectra.

Authors:  Juris Meija; Joseph A Caruso
Journal:  J Am Soc Mass Spectrom       Date:  2004-05       Impact factor: 3.109

5.  Prediction of low-energy collision-induced dissociation spectra of peptides.

Authors:  Zhongqi Zhang
Journal:  Anal Chem       Date:  2004-07-15       Impact factor: 6.986

6.  Development of 2D band-target entropy minimization and application to the deconvolution of multicomponent 2D nuclear magnetic resonance spectra.

Authors:  Liangfeng Guo; Anette Wiesmath; Peter Sprenger; Marc Garland
Journal:  Anal Chem       Date:  2005-03-15       Impact factor: 6.986

7.  Solving liquid chromatography mass spectrometry coelution problems in the analysis of environmental samples by multivariate curve resolution.

Authors:  Emma Peré-Trepat; Silvia Lacorte; Romà Tauler
Journal:  J Chromatogr A       Date:  2005-11-25       Impact factor: 4.759

8.  Optimization by simulated annealing.

Authors:  S Kirkpatrick; C D Gelatt; M P Vecchi
Journal:  Science       Date:  1983-05-13       Impact factor: 47.728

9.  Quantitative determination of surface silanol groups in silicagel by deuterium exchange combined with infrared spectroscopy and chemometrics.

Authors:  Alfred A Christy; Per K Egeberg
Journal:  Analyst       Date:  2005-04-08       Impact factor: 4.616

10.  Weighted two-band target entropy minimization for the reconstruction of pure component mass spectra: simulation studies and the application to real systems.

Authors:  Huajun Zhang; Marc Garland; Yingzhi Zeng; Ping Wu
Journal:  J Am Soc Mass Spectrom       Date:  2003-11       Impact factor: 3.109
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  2 in total

1.  The binomial distribution of hydrogen and deuterium in arsanes, diarsanes, and triarsanes generated from As(III)/[BH(n)D(4-n)]- and the effect of trace amounts of Rh(III) ions.

Authors:  Enea Pagliano; Alessandro D'Ulivo; Zoltán Mester; Ralph E Sturgeon; Juris Meija
Journal:  J Am Soc Mass Spectrom       Date:  2012-10-02       Impact factor: 3.109

2.  The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems.

Authors:  Takakazu Seki; Kuo-Yang Chiang; Chun-Chieh Yu; Xiaoqing Yu; Masanari Okuno; Johannes Hunger; Yuki Nagata; Mischa Bonn
Journal:  J Phys Chem Lett       Date:  2020-09-23       Impact factor: 6.475
  2 in total

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