GC-MS analysis and PLS-DA validation of the trimethyl silyl-derivatization techniques

Kamalrul Azlan Azizan, Syarul Nataqain Baharum, Habtom W. Ressom, Normah Mohd. Noor

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Problem statement: Comparison and validation analysis of the conventional and poweradjusted Microwave-Assisted (MA) techniques of TMS derivatization using Gas Chromatography-Mass Spectrometry (GC-MS) and Multivariate Analysis (MVA) of Partial Least Squares Analysis (PLS-DA). Further improvement of the conventional technique using vigorous shaking was tested and analyzed. Approach: Cross-validation and response permutation test of PLS-DA and S-plot of Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA) was applied to the extracellular data of Lactococcus lactis, which was analyzed by GC-MS. The analyzed samples were firstly derivatized using Methoximination (MeOX) and N-methyl-N-trimethylsilyl fluoroacetamide (MSTFA) followed by conventional and power-adjusted Microwave-Assisted (MA) heating treatment. Results: The supervised PLS-DA applied to extracellular data failed to show the same clustering results between conventional and power-adjusted Microwave-Assisted (MA) techniques. It was suggested that the type of heating used in the derivatization techniques had affected the detection of groups of metabolites. Furthermore using the UV-scaling method, S-plot and Variable Importance for Projection (VIP), about 40 metabolites that were responsible towards the clustering and separation showed in PLS-DA score plots were successfully indicated. Conventional technique with vigorous shaking showed clear clustering according to groups compared to MA technique. Conclusion: Type of heating applied to the TMS derivatization showed effects towards the detection of metabolites where conventional technique indicated strong clustering compared to MA technique.

Original languageEnglish
Pages (from-to)1124-1136
Number of pages13
JournalAmerican Journal of Applied Sciences
Volume9
Issue number7
Publication statusPublished - 2012

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Gas chromatography
Mass spectrometry
Microwaves
Metabolites
Heating
Discriminant analysis

Keywords

  • Conventional technique
  • L. lactis
  • Microwaved Assisted (MA)
  • Multivariate Analysis (MVA)
  • PLS-DA
  • TMS derivatization
  • Variable Importance for Projection (VIP)

ASJC Scopus subject areas

  • General

Cite this

GC-MS analysis and PLS-DA validation of the trimethyl silyl-derivatization techniques. / Azizan, Kamalrul Azlan; Baharum, Syarul Nataqain; Ressom, Habtom W.; Mohd. Noor, Normah.

In: American Journal of Applied Sciences, Vol. 9, No. 7, 2012, p. 1124-1136.

Research output: Contribution to journalArticle

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