skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration

Abstract

A generalized method is introduced to extract critical information from series of ranked correlated data. The method is generally applicable to all types of spectra evolving as a function of any arbitrary parameter. This approach is based on correlation functions and statistical scedasticity formalism. Numerous challenges in analyzing high throughput experimental data can be tackled using the herein proposed method. We applied this method to understand the reactivity pathway and formation mechanism of a Li-ion battery cathode material during high temperature synthesis using in-situ highenergy X-ray diffraction. We demonstrate that Pearson's correlation function can easily unravel all major phase transition and, more importantly, the minor structural changes which cannot be revealed by conventionally inspecting the series of diffraction patterns. Furthermore, a two-dimensional (2D) reactivity pattern calculated as the scedasticity along all measured reciprocal space of all successive diffraction pattern pairs unveils clearly the structural evolution path and the active areas of interest during the synthesis. The methods described here can be readily used for on-the-fly data analysis during various in-situ operando experiments in order to quickly evaluate and optimize experimental conditions, as well as for post data analysis and large data mining where considerable amount of data hinders the feasibilitymore » of the investigation through point-by-point inspection.« less

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Argonne National Laboratory - Advanced Photon Source
OSTI Identifier:
1391812
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Power Sources; Journal Volume: 279; Journal Issue: C
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 25 ENERGY STORAGE

Citation Formats

Aoun, Bachir, Yu, Cun, Fan, Longlong, Chen, Zonghai, Amine, Khalil, and Ren, Yang. A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration. United States: N. p., 2015. Web. doi:10.1016/j.jpowsour.2015.01.033.
Aoun, Bachir, Yu, Cun, Fan, Longlong, Chen, Zonghai, Amine, Khalil, & Ren, Yang. A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration. United States. doi:10.1016/j.jpowsour.2015.01.033.
Aoun, Bachir, Yu, Cun, Fan, Longlong, Chen, Zonghai, Amine, Khalil, and Ren, Yang. Wed . "A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration". United States. doi:10.1016/j.jpowsour.2015.01.033.
@article{osti_1391812,
title = {A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration},
author = {Aoun, Bachir and Yu, Cun and Fan, Longlong and Chen, Zonghai and Amine, Khalil and Ren, Yang},
abstractNote = {A generalized method is introduced to extract critical information from series of ranked correlated data. The method is generally applicable to all types of spectra evolving as a function of any arbitrary parameter. This approach is based on correlation functions and statistical scedasticity formalism. Numerous challenges in analyzing high throughput experimental data can be tackled using the herein proposed method. We applied this method to understand the reactivity pathway and formation mechanism of a Li-ion battery cathode material during high temperature synthesis using in-situ highenergy X-ray diffraction. We demonstrate that Pearson's correlation function can easily unravel all major phase transition and, more importantly, the minor structural changes which cannot be revealed by conventionally inspecting the series of diffraction patterns. Furthermore, a two-dimensional (2D) reactivity pattern calculated as the scedasticity along all measured reciprocal space of all successive diffraction pattern pairs unveils clearly the structural evolution path and the active areas of interest during the synthesis. The methods described here can be readily used for on-the-fly data analysis during various in-situ operando experiments in order to quickly evaluate and optimize experimental conditions, as well as for post data analysis and large data mining where considerable amount of data hinders the feasibility of the investigation through point-by-point inspection.},
doi = {10.1016/j.jpowsour.2015.01.033},
journal = {Journal of Power Sources},
number = C,
volume = 279,
place = {United States},
year = {Wed Apr 01 00:00:00 EDT 2015},
month = {Wed Apr 01 00:00:00 EDT 2015}
}