HaDeX: an R package and web-server for analysis of data from hydrogen–deuterium exchange mass spectrometry experiments

Abstract Motivation Hydrogen–deuterium mass spectrometry (HDX-MS) is a rapidly developing technique for monitoring dynamics and interactions of proteins. The development of new devices has to be followed with new software suites addressing emerging standards in data analysis. Results We propose HaDeX, a novel tool for processing, analysis and visualization of HDX-MS experiments. HaDeX supports a reproducible analytical process, including data exploration, quality control and generation of publication-quality figures. Availability and implementation HaDeX is available primarily as a web-server (http://mslab-ibb.pl/shiny/HaDeX/), but its all functionalities are also accessible as the R package (https://CRAN.R-project.org/package=HaDeX) and standalone software (https://sourceforge.net/projects/HaDeX/). Supplementary information Supplementary data are available at Bioinformatics online.

[1]  Computational method allowing Hydrogen-Deuterium Exchange Mass Spectrometry at single amide Resolution , 2017, Scientific Reports.

[2]  Jie Zheng,et al.  Recommendations for performing, interpreting and reporting hydrogen deuterium exchange mass spectrometry (HDX-MS) experiments , 2019, Nature Methods.

[3]  S. Berkowitz,et al.  The utility of hydrogen/deuterium exchange mass spectrometry in biopharmaceutical comparability studies. , 2011, Journal of pharmaceutical sciences.

[4]  M. J. Chalmers,et al.  Time Window Expansion for HDX Analysis of an Intrinsically Disordered Protein , 2013, Journal of The American Society for Mass Spectrometry.

[5]  M. Dadlez,et al.  Intertwined structured and unstructured regions of exRAGE identified by monitoring hydrogen-deuterium exchange. , 2010, Journal of molecular biology.

[6]  Lars Konermann,et al.  Hydrogen exchange mass spectrometry for studying protein structure and dynamics. , 2011, Chemical Society reviews.

[7]  T. Burzykowski,et al.  Computational methods and challenges in hydrogen/deuterium exchange mass spectrometry. , 2017, Mass spectrometry reviews.

[8]  Daniel Kavan,et al.  MSTools—Web based application for visualization and presentation of HXMS data , 2011 .

[9]  Zainab Ahdash,et al.  Deuteros: software for rapid analysis and visualization of data from differential hydrogen deuterium exchange-mass spectrometry , 2019, Bioinform..

[10]  Odile Burlet-Schiltz,et al.  HDX-Viewer: interactive 3D visualization of hydrogen–deuterium exchange data , 2019, Bioinform..

[11]  Stevenn Volant,et al.  MEMHDX: an interactive tool to expedite the statistical validation and visualization of large HDX-MS datasets , 2016, Bioinform..

[12]  Virgil L. Woods,et al.  High resolution, high‐throughput amide deuterium exchange‐mass spectrometry (DXMS) determination of protein binding site structure and dynamics: Utility in pharmaceutical design , 2001, Journal of cellular biochemistry. Supplement.

[13]  Elizabeth A Komives,et al.  DECA, A Comprehensive, Automatic Post-processing Program for HDX-MS Data* , 2019, Molecular & Cellular Proteomics.