title: An improved independent component analysis model for 3D chromatogram separation and its solution by multi-areas genetic algorithm.
abstract: BACKGROUND
  The 3D chromatogram generated by High Performance Liquid Chromatography-Diode Array Detector (HPLC-DAD) has been researched widely in the field of herbal medicine, grape wine, agriculture, petroleum and so on. Currently, most of the methods used for separating a 3D chromatogram need to know the compounds' number in advance, which could be impossible especially when the compounds are complex or white noise exist. New method which extracts compounds from 3D chromatogram directly is needed.
  
  
  METHODS
  In this paper, a new separation model named parallel Independent Component Analysis constrained by Reference Curve (pICARC) was proposed to transform the separation problem to a multi-parameter optimization issue. It was not necessary to know the number of compounds in the optimization. In order to find all the solutions, an algorithm named multi-areas Genetic Algorithm (mGA) was proposed, where multiple areas of candidate solutions were constructed according to the fitness and distances among the chromosomes.
  
  
  RESULTS
  Simulations and experiments on a real life HPLC-DAD data set were used to demonstrate our method and its effectiveness. Through simulations, it can be seen that our method can separate 3D chromatogram to chromatogram peaks and spectra successfully even when they severely overlapped. It is also shown by the experiments that our method is effective to solve real HPLC-DAD data set.
  
  
  CONCLUSIONS
  Our method can separate 3D chromatogram successfully without knowing the compounds' number in advance, which is fast and effective.
authors.forename: Lizhi
authors.initials: L
authors.lastname: Cui
authors.forename: Josiah
authors.initials: J
authors.lastname: Poon
authors.forename: Simon K
authors.initials: SK
authors.lastname: Poon
authors.forename: Hao
authors.initials: H
authors.lastname: Chen
authors.forename: Junbin
authors.initials: J
authors.lastname: Gao
authors.forename: Paul
authors.initials: P
authors.lastname: Kwan
authors.forename: Kei
authors.initials: K
authors.lastname: Fan
authors.forename: Zhihao
authors.initials: Z
authors.lastname: Ling
mesh_terms: D000465:Algorithms; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D003198:Computer Simulation