Chemometrics and Computational Methods: Fundamentals and Applications to Chromatography, Mass Spectrometry, and Other Techniques (Poster Session)

This extensive poster session covers the many uses of chemometrics across a host of analytical chemistry measurement technologies and applications. It is being held at the Expo floor, at the back of aisles 1500–2300 from 2:00 to 4:30 pm.  

2110-1: Donald Kuehl, Stacey Simonoff, and Yongdong Wang of Cerno Bioscience present, “A Generalized Approach to the Deconvolution of Unresolved Chromatographic Peaks in Mass Spectrometry.” This poster demonstrates an approach using principal component analysis (PCA) for deconvolution in chromatogram space for GC–MS.

2110-4: Donna Hope Perygin, and Loren Donna Hope, Jacksonville State University present, “A Python Analysis of Mass Loss Related to Thermogravimetric Analysis of Tetrachloroethylene-Methyl Methacrylate Copolymers.” A Python analysis in Jupyter Notebooks was developed to analyze each sigmoidal curve generated by thermogravimetric analysis of a tetrachloroethylene and methyl methacrylate copolymer matrix.

2110-19: Michael Fundator of the editorial board of the American Journal of Theoretical and Applied Statistics (AJTAS), will present, “Application of Dynamical Programming Along with Multi Scale Time Analysis to Modelling of 1D, 2D, 3D, and MultiD Fokker-Plank Equation for Reactions Kinetics.” Recent developments of Kramers model of 1D Fokker-Plank stochastic differential equation for velocity of chemical reactions to 2D, 3D, and multiD version of Fokker-Plank equation are discussed.

2110-17: Alex Ulyanenkov, Alexander Mikhalychev, and Svetlana Atomicus of Atomicus GmbH present, “Bayesian Approach to Automatic Recognition of Ion Patterns in Mass Spectra.” Various mathematical approaches for automating the ion patterns in MS are described.

2110-15: Olujide Akinbo, and Zach Taylor of Butler University; Abua Ikem of Lincoln University; and Imaobong Udousoro of the University of Uyo present, “Chemical Profiling and Chemometric Evaluation of Trace Elements in Natural and Processed Herbal Supplements.” The use of chemometric approaches is used to discover hidden relationships between natural (unprocessed) herbal supplements , and processed herbal supplements.

2110-13: Mohammadreza Chehelamirani, Andres Campiglia, and James Jay Janesko of the University of Central Florida present, “Comparison of Parallel Factor Analysis 2 and Multivariate Curve Resolution-Alternating Least-Squares for the Resolution of Co-Eluting Polycyclic Aromatic Hydrocarbons with Overlapped Absorption Spectra.” Parallel factor analysis 2 (PARAFAC 2) and multivariate curve resolution-alternating least-squares (MCR-ALS) are compared for analysis of high molecular weight-polycyclic aromatic hydrocarbons (HMW-PAHs).

2110-2: Austin John Gessell and Gary W. Small of the University of Iowa present, “Coupling Orthogonal Signal Correction and Classical Least-Squares Calibration for the Determination of Glucose in Near-Infrared Spectra.” This paper describes a number of chemometric approaches such as the coupling of CLS calibration methods with orthogonal signal correction (OSC) spectral preprocessing for NIR determination of glucose.

2110-10: Sanjeewa Gamagedara and Tyler Cook of the University of Central Oklahoma present, “Evaluation of Statistical Techniques to Normalize Urinary Metabolomic Data.” LC–MS/MS urinary metabolomic data obtained from prostate cancer, bladder cancer and control groups were analyzed using statistical normalization techniques.

2110-21: Toan Huynh, Samantha A Byrnes, Tim C Chang, Kevin P Nichols, and Bernhard H Weigl of Intellectual Ventures present, “General Methods for Quantitative Interpretation of Results of Digital Variable-Volume Assays.” This poster explores statistical methods to quantify results of digital assays with any volume distributions, termed digital variable volume (DVV), and digital variable volume approximation (DVVA) for volume analysis of nucleic acids, proteins, and cells.

2110-6: Robert Luttrell, Lannea Boyden, Andrew Stoner, and Victoria Wright, Salisbury University present, “Interval-Based Regression Analyses for Multivariate Calibration and Prediction: The Significance of Model Optimization.” Interval-PLS (iPLS), stacked-PLS (SPLS), and stacked moving window-PLS (SMWPLS) are compared to conventional partial least squares regression (PLS) on five independent infrared spectral data sets using RMSEP for the comparison parameter.

2110-8: Mark Thomas Stauffer and Danyaal A Alam of the University of Pittsburgh at Greensburg present, “Chemists to Calibration and Validation: Part 1-Comparison of Results from Selected Univariate and Multivariate Regression Methods Applied to a Hypothetical and an Experimental Multianalyte Determination.” This poster discusses results obtained from the development of a project to introduce undergraduate chemistry and other science majors to the use of univariate and multivariate regression statistics.

2110-9: Mark Thomas Stauffer of the University of Pittsburgh at Greensburg, presents, “Introducing Undergraduate Chemists to Calibration and Validation: Part 2- Cross-Validation of Multivariate Calibration Schemes Using Partial Least Squares (PLS) Regression, with Data Manipulation Using Matlab and Microsoft Excel.” This is a continuation of Part 1 methods and algorithms taught to undergraduate chemistry and other science majors to familiarize them with univariate statistics and multivariate chemometrics using both MatLab and Excel on hypothetical data.

2110-12: Jignasa Ketan Savjani and Surmil Shah of the Institute of Pharmacy at Nirma University will present, “Molecular Modelling and Synthesis of Heterocyclic Molecules for the Treatment of Multiple Sclerosis.” Computational methods are described for molecular design. Ligand based approaches like 3D-QSAR, pharmacophore modeling, virtual screening, molecular docking, and other in silico ADMET studies are presented for a problem related to rho kinase and Multiple Sclerosis etiology.

2110-22: Helen Zhang of DISTAT Co. presents, “New Tools for Instrument Demonstration and Field Service Using Augmented Reality (AR) Technology.” This poster describes the uses of augmented reality (AR) for enhancing and even transforming the human learning experience.

2110-3: Aleksandr Kostarev Lomonosov of Moscow State University; Ksenia Kozhikhova of the Immunology Institute; Anna Lushnikova and Daria Ponkratova of the Blokhin Cancer Research Center present, “Nucleolin and Nucleophosmin as Expected Targets for Cationic Peptides, Inducing Tumor Cell Apoptosis.” The authors discuss computer modeling for drug discovery in nucleolin (NCL, C23) and nucleophosmin (NPM, B23) nucleolar phosphoproteins having chaperone activities and considered as cell proliferation markers and potential targets for cancer treatment.

2110-5: Daniel Sbarbaro, Danny Luarte, and Jorge Yañez University of Concepción present, “On the Selection of Variables for Quantitative Multi-Elemental LIBS Using Artificial Neural Networks.” The authors present the benefits and challenges of using artificial neural network (ANN) in LIBS to remove interferences and matrix effects in data to attain optimum analytical performance.

2110-18: Baruch Dach, AlgaeMor presents, “Overcoming Industrialization Challenges in Biotech.” This poster describes the use of optimization software for designing applicative life science manufacturing and production processes. Software approaches are introduced for practitioners to design and engineer their own large scale, automated systems by themselves.

2110-7: Matashige Oyabu, Nobuhiko Kasezawa, Hiroshi Shio, and Heizo Tokutaka, Kanazawa Institute of Technology, present “Property of LVQ as Classification Method and Its Application to Analytical Data.” This poster explores the use of learning vector quantization (LVQ) as an alternative method to multivariate linear discriminant analysis (LDA) for supervised pattern recognition and classification problems.

2110-20: Paula Hong, Patricia R McConville of Waters Corporation present, “Strategies to Evaluate and Monitor Forced Degradation Studies Using a Dual Detection (UV-MS) System.” This poster describes a dual detection system consisting of a photodiode array (PDA) and a mass detector (MS) for analysis of a stressed drug substance.

2110-11: Matthew Przybyciel and David Kohler of ES Industries, present, “Tracking Column Performance and Column Integrity with a Chemical Test Mixture Designed Specifically for SFC Chromatography.“ The development of an SFC specific chemical test mixture that can be used, when combined with chemometrics, to track column performance and enable the rapid development of separations for SFC.

2110-14: Anna Mammen, and Shankar Velayudhan of Tismo Technology present, “Web-Based HMI: The Winds of Change.” This poster explores a web-based human machine interface for life sciences. The next steps in the development of digital display functionality is described.