Laser desorption/ionization mass spectrometry fingerprinting of complex hydrocarbon mixtures: Application to crude oils using data mining techniques

Hien P. Nguyen, Israel P. Ortiz, Chivalai Temiyasathit, Seoung Bum Kim, Kevin A. Schug

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Crude oil fingerprints were obtained from four crude oils by laser desorption/ionization mass spectrometry (LDI-MS) using a silver nitrate cationization reagent. Replicate analyses produced spectral data with a large number of features for each sample (>11 000 m/z values) which were statistically analyzed to extract useful information for their differentiation. Individual characteristic features from the data set were identified by a false discovery rate based feature selection procedure based on the analysis of variance models. The selected features were, in turn, evaluated using classification models. A substantially reduced set of 23 features was obtained through this procedure. One oil sample containing a high ratio of saturated/aromatic hydrocarbon content was easily distinguished from the others using this reduced set. The other three samples were more difficult to distinguish by LDI-MS using a silver cationization reagent; however, a minimal number of significant features were still identified for this purpose. Focus is placed on presenting this multivariate statistical method as a rapid and simple analytical procedure for classifying and distinguishing complex mixtures.

Original languageEnglish
Pages (from-to)2220-2226
Number of pages7
JournalRapid Communications in Mass Spectrometry
Volume22
Issue number14
DOIs
Publication statusPublished - 2008 Jul 1
Externally publishedYes

Fingerprint

Data Mining
Petroleum
Hydrocarbons
Complex Mixtures
Ionization
Mass spectrometry
Data mining
Desorption
Mass Spectrometry
Lasers
Silver Nitrate
Aromatic Hydrocarbons
Analysis of variance (ANOVA)
Silver
Feature extraction
Statistical methods
Oils
Dermatoglyphics
Analysis of Variance

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy

Cite this

Laser desorption/ionization mass spectrometry fingerprinting of complex hydrocarbon mixtures : Application to crude oils using data mining techniques. / Nguyen, Hien P.; Ortiz, Israel P.; Temiyasathit, Chivalai; Kim, Seoung Bum; Schug, Kevin A.

In: Rapid Communications in Mass Spectrometry, Vol. 22, No. 14, 01.07.2008, p. 2220-2226.

Research output: Contribution to journalArticle

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