title: An automated Pearson's correlation change classification (APC3) approach for GC/MS metabonomic data using total ion chromatograms (TICs).
abstract: A fully automated and computationally efficient Pearson's correlation change classification (APC3) approach is proposed and shown to have overall comparable performance with both an average accuracy and an average AUC of 0.89 ± 0.08 but is 3.9 to 7 times faster, easier to use and have low outlier susceptibility in contrast to other dimensional reduction and classification combinations using only the total ion chromatogram (TIC) intensities of GC/MS data. The use of only the TIC permits the possible application of APC3 to other metabonomic data such as LC/MS TICs or NMR spectra. A RapidMiner implementation is available for download at http://padel.nus.edu.sg/software/padelapc3.
authors.affiliation: Department of Pharmacy, National University of Singapore, Blk S4, 18 Science Drive 4, S(117543), Singapore.
authors.forename: Bhaskaran David
authors.initials: BD
authors.lastname: Prakash
authors.forename: Kesavan
authors.initials: K
authors.lastname: Esuvaranathan
authors.forename: Paul C
authors.initials: PC
authors.lastname: Ho
authors.forename: Kishore Kumar
authors.initials: KK
authors.lastname: Pasikanti
authors.forename: Eric Chun Yong
authors.initials: EC
authors.lastname: Chan
authors.forename: Chun Wei
authors.initials: CW
authors.lastname: Yap
mesh_terms: D000465:Algorithms; D001331:Automation; D003198:Computer Simulation; D008401:Gas Chromatography-Mass Spectrometry