Review of chemometric analysis techniques for comprehensive two dimensional separations data

• Published in: Journal of Chromatography A Vol. 1255; pp. 3 - 11
• Main Authors: Pierce, Karisa M., Kehimkar, Benjamin, Marney, Luke C., Hoggard, Jamin C., Synovec, Robert E.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 14-09-2012
• Subjects: absorbance; Algorithms; Arrays; Automatic Data Processing; Chemometrics; Chromatography, Gas - methods; Chromatography, Liquid - methods; Comprehensive; Computer programs; computer software; Construction; data collection; Databases, Factual; flame ionization; Information; liquid chromatography; mass spectrometry; Mass Spectrometry - methods; Separation; Separations; Software; Two dimensional; Software; Algorithms; Information; Comprehensive; Chemometrics; Separations
• ISSN: 0021-9673; 1873-3778
• DOI: 10.1016/j.chroma.2012.05.050

► Covers chemometric developments in multidimensional separations for 2007–2011. ► Preprocessing: baseline correction, noise reduction, normalization, and alignment. ► Targeted and nontargeted approaches for routine and discovery analyses. ► Software packages are organized for easy reference.
Comprehensive two-dimensional (2D) separations, such as comprehensive 2D gas chromatography (GC×GC), liquid chromatography (LC×LC), and related instrumental techniques, provide very large and complex data sets. It is often up to the software to assist the analyst in transforming these complex data sets into useful information, and that is precisely where the field of chemometric data analysis plays a pivotal role. Chemometric tools for comprehensive 2D separations are continually being developed and applied as researchers make significant advances in novel state-of-the-art algorithms and software, and as the commercial sector continues to provide user friendly chemometric software. In this review, we build upon previous reviews of this topic, by focusing primarily on advances that have been reported in the past five years. Most of the reports focus on instrumental platforms using GC×GC with either flame ionization detection (FID) or time-of-flight mass spectrometry (TOFMS) detection, or LC×LC with diode array absorbance detection (DAD). The review covers the following general topics: data preprocessing techniques, target analyte techniques, comprehensive nontarget analysis techniques, and software for chemometrics in multidimensional separations.