title: Estimating probabilistic confidence for mixture components identified using a spectral search algorithm.
abstract: Providing a confidence measure associated with the substance(s) identified in an unknown mixture by a spectral search technique is critical for non-expert users of devices and techniques based on spectroscopy. In this work, a technique for estimating probabilities associated with substances identified by spectral searching is described. In the proposed approach, a mixture analysis algorithm processes the spectrum of an unknown sample using a spectral library to generate a list of substances that may be present in the sample. The partial correlation of each of the substances in the list is then computed. The estimation of the probability is accomplished through a generalized linear model that converts the partial correlation values to a probability measure for each of the mixture components. The statistical properties of partial correlation allow probability estimation irrespective of whether a substance is present in a pure form or within a mixture. The technique was evaluated using both simulated and real Raman spectra of multi-component mixtures, and adequate performance was demonstrated.
authors.affiliation: GE Global Research, Bangalore, India 560066.
authors.forename: Thirukazhukundram
authors.initials: T
authors.lastname: Vihnesh
authors.forename: Sarat
authors.initials: S
authors.lastname: Shanmukh
authors.forename: Malathi
authors.initials: M
authors.lastname: Yarra
authors.forename: Edita
authors.initials: E
authors.lastname: Botonjic-Sehic
authors.forename: James
authors.initials: J
authors.lastname: Grassi
authors.forename: Hacene
authors.initials: H
authors.lastname: Boudries
authors.forename: Sridhar
authors.initials: S
authors.lastname: Dasaratha
mesh_terms: D000465:Algorithms; D016208:Databases, Factual; D016014:Linear Models; D009930:Organic Chemicals / Q000737:chemistry* / Q000145:classification / Q000302:isolation & purification; D013059:Spectrum Analysis, Raman / Q000295:instrumentation* / Q000379:methods*
chemical_list: D009930:Organic Chemicals