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Title: Multivariate analysis of remote LIBS spectra using partial least squares, principal component analysis, and related techniques

Multivariate analysis of remote LIBS spectra using partial least squares, principal component analysis, and related techniques Quantitative analysis with LIBS traditionally employs calibration curves that are complicated by the chemical matrix effects. These chemical matrix effects influence the LIBS plasma and the ratio of elemental composition to elemental emission line intensity. Consequently, LIBS calibration typically requires a priori knowledge of the unknown, in order for a series of calibration standards similar to the unknown to be employed. In this paper, three new Multivariate Analysis (MV A) techniques are employed to analyze the LIBS spectra of 18 disparate igneous and highly-metamorphosed rock samples. Partial Least Squares (PLS) analysis is used to generate a calibration model from which unknown samples can be analyzed. Principal Components Analysis (PCA) and Soft Independent Modeling of Class Analogy (SIMCA) are employed to generate a model and predict the rock type of the samples. These MV A techniques appear to exploit the matrix effects associated with the chemistries of these 18 samples.
Authors: ; ; ; ;
Publication Date:
OSTI Identifier:OSTI ID: 960604
Report Number(s):LA-UR-08-05466; LA-UR-08-5466
Journal ID: ISSN 0584-8547; SAASBH; TRN: US201006%%1244
DOE Contract Number:AC52-06NA25396
Resource Type:Journal Article
Resource Relation:Journal Name: Spectrochimica acta, Part B, Atomic spectroscopy
Research Org:Los Alamos National Laboratory (LANL)
Sponsoring Org:DOE
Country of Publication:United States
Language:English
Subject: 37; CALIBRATION; DIAGRAMS; EMISSION; IGNEOUS ROCKS; METAMORPHIC ROCKS; MULTIVARIATE ANALYSIS; PLASMA; QUANTITATIVE CHEMICAL ANALYSIS; ROCKS; SIMULATION; SPECTRA