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

Oang, Key Young; Yang, Cheolhee; Muniyappan, Srinivasan; Kim, Jeongho; Ihee, Hyotcherl

doi:10.1063/1.4979854

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

Journal Article · Wed Apr 05 00:00:00 EDT 2017 · Structural Dynamics

DOI:https://doi.org/10.1063/1.4979854· OSTI ID:2565495

Oang, Key Young; Yang, Cheolhee; Muniyappan, Srinivasan; Kim, Jeongho; Ihee, Hyotcherl

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.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2565495

Alternate ID(s):: OSTI ID: 1351379
OSTI ID: 1361812

Journal Information:: Structural Dynamics, Journal Name: Structural Dynamics Journal Issue: 4 Vol. 4; ISSN 2329-7778

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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