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Title: SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data

Abstract

Determination of the optimum kinetic model is an essential prerequisite for characterizing dynamics and mechanism of a reaction. Here, we propose a simple method, termed as singular value decomposition-aided pseudo principal-component analysis (SAPPA), to facilitate determination of the optimum kinetic model from time-resolved data by bypassing any need to examine candidate kinetic models. We demonstrate the wide applicability of SAPPA by examining three different sets of experimental time-resolved data and show that SAPPA can efficiently determine the optimum kinetic model. In addition, the results of SAPPA for both time-resolved X-ray solution scattering (TRXSS) and transient absorption (TA) data of the same protein reveal that global structural changes of protein, which is probed by TRXSS, may occur more slowly than local structural changes around the chromophore, which is probed by TA spectroscopy.

Authors:
 [1];  [1];  [1];  [2];  [1]
  1. KAIST, Daejeon (South Korea); Inst. for Basic Science (IBS), Daejeon (South Korea). Center for Nanomaterials and Chemical Reactions
  2. Inha Univ., Incheon (South Korea)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Research Foundation of Korea (NRF); National Institutes of Health (NIH)
OSTI Identifier:
1351379
Alternate Identifier(s):
OSTI ID: 1361812
Grant/Contract Number:  
AC02-06CH11357; NRF-2016R1E1A1A01941978; R24GM111072
Resource Type:
Accepted Manuscript
Journal Name:
Structural Dynamics
Additional Journal Information:
Journal Volume: 4; Journal Issue: 4; Journal ID: ISSN 2329-7778
Publisher:
American Crystallographic Association/AIP
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Oang, Key Young, Yang, Cheolhee, Muniyappan, Srinivasan, Kim, Jeongho, and Ihee, Hyotcherl. SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data. United States: N. p., 2017. Web. doi:10.1063/1.4979854.
Oang, Key Young, Yang, Cheolhee, Muniyappan, Srinivasan, Kim, Jeongho, & Ihee, Hyotcherl. SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data. United States. doi:10.1063/1.4979854.
Oang, Key Young, Yang, Cheolhee, Muniyappan, Srinivasan, Kim, Jeongho, and Ihee, Hyotcherl. Wed . "SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data". United States. doi:10.1063/1.4979854. https://www.osti.gov/servlets/purl/1351379.
@article{osti_1351379,
title = {SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data},
author = {Oang, Key Young and Yang, Cheolhee and Muniyappan, Srinivasan and Kim, Jeongho and Ihee, Hyotcherl},
abstractNote = {Determination of the optimum kinetic model is an essential prerequisite for characterizing dynamics and mechanism of a reaction. Here, we propose a simple method, termed as singular value decomposition-aided pseudo principal-component analysis (SAPPA), to facilitate determination of the optimum kinetic model from time-resolved data by bypassing any need to examine candidate kinetic models. We demonstrate the wide applicability of SAPPA by examining three different sets of experimental time-resolved data and show that SAPPA can efficiently determine the optimum kinetic model. In addition, the results of SAPPA for both time-resolved X-ray solution scattering (TRXSS) and transient absorption (TA) data of the same protein reveal that global structural changes of protein, which is probed by TRXSS, may occur more slowly than local structural changes around the chromophore, which is probed by TA spectroscopy.},
doi = {10.1063/1.4979854},
journal = {Structural Dynamics},
number = 4,
volume = 4,
place = {United States},
year = {2017},
month = {4}
}

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