Multivariate curve resolution-particle swarm optimization: A high-throughput approach to exploit pure information from multi-component hyphenated chromatographic signals

Parastar, H ; Sharif University of Technology | 2013

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  1. Type of Document: Article
  2. DOI: 10.1016/j.aca.2013.02.042
  3. Publisher: 2013
  4. Abstract:
  5. Multivariate curve resolution-particle swarm optimization (MCR-PSO) algorithm is proposed to exploit pure chromatographic and spectroscopic information from multi-component hyphenated chromatographic signals. This new MCR method is based on rotation of mathematically unique PCA solutions into the chemically meaningful MCR solutions. To obtain a proper rotation matrix, an objective function based on non-fulfillment of constraints is defined and is optimized using particle swarm optimization (PSO) algorithm. Initial values of rotation matrix are calculated using local rank analysis and heuristic evolving latent projection (HELP) method. The ability of MCR-PSO in resolving the chromatographic data is evaluated using simulated gas chromatography-mass spectrometry (GC-MS) and high-performance liquid chromatography-diode array detection (HPLC-DAD) data. To present a comprehensive study, different number of components and various levels of noise under proper constraints of non-negativity, unimodality and spectral normalization are considered. Calculation of the extent of rotational ambiguity in MCR solutions for different chromatographic systems using MCR-BANDS method showed that MCR-PSO solutions are always in the range of feasible solutions like true solutions. In addition, the performance of MCR-PSO is compared with other popular MCR methods of multivariate curve resolution-objective function minimization (MCR-FMIN) and multivariate curve resolution-alternating least squares (MCR-ALS). The results showed that MCR-PSO solutions are rather similar or better (in some cases) than other MCR methods in terms of statistical parameters. Finally MCR-PSO is successfully applied in the resolution of real GC-MS data. It should be pointed out that in addition to multivariate resolution of hyphenated chromatographic signals, MCR-PSO algorithm can be straightforwardly applied to other types of separation, spectroscopic and electrochemical data
  6. Keywords:
  7. Chemometrics ; Hyphenated chromatography ; Multivariate curve resolution ; Gas chromatography-mass spectrometries (GC-MS) ; Heuristic evolving latent projections ; High-performance liquid chromatography-diode array detections ; Multivariate curve resolution-alternating least squares ; Rotational ambiguity ; Algorithms ; Gas chromatography ; High performance liquid chromatography ; Particle swarm optimization (PSO) ; Least squares approximations ; Analytic method ; Article ; Chromatography ; Data analysis ; Diode array detection ; Heuristic evolving latent projection method ; High throughput screening ; Information processing ; Mass fragmentography ; Mathematical computing ; Multivariate curve resolution alternating least square ; Multivariate curve resolution objective function minimization ; Multivariate curve resolution particle swarm optimization ; Noise ; Particle swarm optimization ; Phase separation ; Priority journal ; Process model ; Process optimization ; Reliability ; Rotation ; Spectroscopy ; Statistical parameters
  8. Source: Analytica Chimica Acta ; Volume 772 , 2013 , Pages 16-25 ; 00032670 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0003267013002948