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International Journal of Biochemistry Research & Review

International Journal of Biochemistry Research & Review, ISSN: 2231-086X,Vol.: 18, Issue.: 3

Short Communication

Analysis of Isotopic Peaks in Hydrogen/Deuterium Exchange Mass Spectra for Precise Measurement of Isotope Average Centroid Mass of Peptides and Proteins Using R Programming Language


Arumugaperumal Arun1, Sreekala Narayanan1, Subhasis Sarangi1 and Amit Kumar Mandal1*

1Clinical Proteomics Unit, Division of Molecular Medicine, St. John’s Research Institute, St. John’s National Academy of Health Sciences, 100 Feet Road, Koramangala, Bangalore 560034, India.


Article Information
(1) Hector M. Mora Montes, Department of Biology, University of Guanajuato, Mexico.
(1) Roger Mafua, University Agostinho Neto, Angola.
(2) Ageng Trisna Surya Pradana Putra, State Islamic University of Sultan Maulana Hasanuddin Banten, Indonesia.
Complete Peer review History: http://www.sciencedomain.org/review-history/20432




In hydrogen/deuterium exchange mass spectra, the shift in isotopically distributed peaks with deuterium incorporation into peptides results in an increase in the isotope average centroid mass. Due to limitations in the resolution of instruments and data processing by softwares, the observed peaks might have obscurity in its maxima values that can affect the centroid mass calculation. In the present study, using Gaussian function, the exact maxima of individual isotopic peaks of a distribution was calculated. Using those maxima and our customized program, the centroid mass was calculated. We propose that our method of calculating average centroid mass is mathematically more appropriate.


Keywords :

Hydrogen/deuterium exchange; isotope average centroid mass; Gaussian fitting; mass spectrometry; MALDI.


Full Article - PDF    Supplementary Files    Page 1-8    Article Metrics


DOI : 10.9734/IJBCRR/2017/35595

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