Automated Regularized Deconvolution for Eliminating Extra-Column Effects in Fast High-Efficiency Separations.
Troy T HandlovicMuhammad Farooq WahabSouvik RoyRonald E BrownDaniel W ArmstrongPublished in: Analytical chemistry (2023)
With the introduction of ultrahigh efficiency columns and fast separations, the need to eliminate peak deformation contributed by the instrument must be effectively solved. Herein, we develop a robust framework to automate deconvolution and minimize its artifacts, such as negative dips, wild noise oscillations, and ringing, by combining regularized deconvolution and Perona-Malik (PM) anisotropic diffusion methods. A asymmetric generalized normal (AGN) function is proposed to model the instrumental response for the first time. With no-column data at various flow rates, the interior point optimization algorithm extracts the parameters describing instrumental distortion. The column-only chromatogram was reconstructed using the Tikhonov regularization technique with minimal instrumental distortion. For illustration, four different chromatography systems are used in fast chiral and achiral separations with 2.1 and 4.6 mm i.d. columns. Ordinary HPLC data can approach highly optimized UHPLC data. Similarly, in fast HPLC-circular dichroism (CD) detection, 8000 plates were gained for a fast chiral separation. Moment analysis of deconvolved peaks confirms correction of the center of mass, variance, skew, and kurtosis. This approach can be easily integrated and used with virtually any separation and detection system to provide enhanced analytical data.
Keyphrases
- liquid chromatography
- mass spectrometry
- tandem mass spectrometry
- simultaneous determination
- high resolution mass spectrometry
- solid phase extraction
- ms ms
- capillary electrophoresis
- electronic health record
- ultra high performance liquid chromatography
- high performance liquid chromatography
- high efficiency
- big data
- machine learning
- deep learning
- particulate matter
- high throughput
- magnetic resonance imaging
- risk assessment
- loop mediated isothermal amplification
- artificial intelligence
- label free
- working memory
- data analysis
- computed tomography
- high speed
- magnetic resonance