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Title: Chemical recognition software

Abstract

We have developed a capability to make real time concentration measurements of individual chemicals in a complex mixture using a multispectral laser remote sensing system. Our chemical recognition and analysis software consists of three parts: (1) a rigorous multivariate analysis package for quantitative concentration and uncertainty estimates, (2) a genetic optimizer which customizes and tailors the multivariate algorithm for a particular application, and (3) an intelligent neural net chemical filter which pre-selects from the chemical database to find the appropriate candidate chemicals for quantitative analyses by the multivariate algorithms, as well as providing a quick-look concentration estimate and consistency check. Detailed simulations using both laboratory fluorescence data and computer synthesized spectra indicate that our software can make accurate concentration estimates from complex multicomponent mixtures. even when the mixture is noisy and contaminated with unknowns.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
10196789
Report Number(s):
SAND-94-2817C; CONF-9411144-3
ON: DE95003346; BR: GB0103012
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Optical sensing for environmental and process monitoring,McLean, VA (United States),7-10 Nov 1994; Other Information: PBD: [1994]
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MIXTURES; CHEMICAL ANALYSIS; FLUORESCENCE SPECTROSCOPY; LASER SPECTROSCOPY; OPTIMIZATION; REAL TIME SYSTEMS; ALGORITHMS; NEURAL NETWORKS; 400102; CHEMICAL AND SPECTRAL PROCEDURES

Citation Formats

Wagner, J S, Trahan, M W, Nelson, W E, Hargis, Jr, P J, and Tisone, G C. Chemical recognition software. United States: N. p., 1994. Web.
Wagner, J S, Trahan, M W, Nelson, W E, Hargis, Jr, P J, & Tisone, G C. Chemical recognition software. United States.
Wagner, J S, Trahan, M W, Nelson, W E, Hargis, Jr, P J, and Tisone, G C. 1994. "Chemical recognition software". United States. https://www.osti.gov/servlets/purl/10196789.
@article{osti_10196789,
title = {Chemical recognition software},
author = {Wagner, J S and Trahan, M W and Nelson, W E and Hargis, Jr, P J and Tisone, G C},
abstractNote = {We have developed a capability to make real time concentration measurements of individual chemicals in a complex mixture using a multispectral laser remote sensing system. Our chemical recognition and analysis software consists of three parts: (1) a rigorous multivariate analysis package for quantitative concentration and uncertainty estimates, (2) a genetic optimizer which customizes and tailors the multivariate algorithm for a particular application, and (3) an intelligent neural net chemical filter which pre-selects from the chemical database to find the appropriate candidate chemicals for quantitative analyses by the multivariate algorithms, as well as providing a quick-look concentration estimate and consistency check. Detailed simulations using both laboratory fluorescence data and computer synthesized spectra indicate that our software can make accurate concentration estimates from complex multicomponent mixtures. even when the mixture is noisy and contaminated with unknowns.},
doi = {},
url = {https://www.osti.gov/biblio/10196789}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1994},
month = {12}
}

Conference:
Other availability
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