Corpus ID: 5324591

Applied Chemometrics: From Chemical Data to Relevant Information

  title={Applied Chemometrics: From Chemical Data to Relevant Information},
  author={Kurt Varmuza},
The basic principles of multivariate data analysis in chemometrics are explained. The most used methods based on linear latent variables are discussed (principal component analysis, linear discriminant analysis) and demonstrated by examples from analytical chemistry and spectroscopy. 
Principal Component Analysis-Ranking as a Variable Selection Method for the Simulation of13C Nuclear Magnetic Resonance Spectra of Xanthones Using Artificial Neural Networks
A Quantitative Structure-Property Relationship (QSPR) relating atom-based calculated descriptors to 13 C NMR chemical shifts was developed to accurately simulate 13 C NMR spectra of polyhydroxy andExpand
Classification of Andrographis paniculata extracts by solvent extraction using HPLC fingerprint and chemometric analysis
Objective: Andrographis paniculata, widely used as an antidiabetic in Indonesian traditional medicines (jamu), contains chemical compounds whose concentration is related to its therapeutic effects.Expand
Visible/NIR on-line sensor for marine engine oil condition monitoring applying chemometric methods
Marine engine oils are used for years without an oil change. During this long period of time the oil gets contaminated, not only by water and fuel but also by solid contaminants due to oxidation ofExpand
Discrimination of cassava, taro, and wheat flour using near-infrared spectroscopy and chemometrics
There is a difference in the selling price for cassava, taro, and wheat flour, with taro flour having a higher price. It could be a reason for adulterating the taro flour from the other two floursExpand
Effects of the May Day Mine Site on Stream-Water Quality in the Cement Creek Basin, August 2000
A tracer-injection study was done in the reach of Cement Creek that included Illinois Gulch and the May Day mine site. A lithium bromide tracer was used for the study; however, the tracer was notExpand
Komposisi kimia yang terkandung dalam ekstrak obat bahan alam merupakan suatu komposisi yang kompleks, dengan demikian pengujian keotentikannya tidak dapat dilakukan melalui pedekatan tunggal.  SalahExpand
Classification of Andrographis paniculata extracts by solvent extraction using HPLC fingerprint and chemometric analysis
High-performance liquid chromatography fingerprint analysis combined with chemometrics was used to evaluate extracts from different solvent extraction treatments of Andrographis paniculata to improve quality control for their therapeutic application. Expand


Chemometrics: A Practical Guide
The Six Habits of an Effective Chemometrician and its Applications: Pattern Recognition, Multivariate Calibration and Prediction. Expand
Chemometrics in Analytical Spectroscopy
Descriptive statistics the acquisition and enhancement of data feature selection and extraction pattern recognition - unsupervised analysis pattern recognition - supervised learning calibration andExpand
Chemometric Techniques For Quantitative Analysis
Basic approach creating some data classical least-squares inverse least-squares factor spaces principal component regression PCR in action partial least squares PLS in action appendix A - matricesExpand
Systematic structure elucidation of organic compounds by mass spectra classification
Abstract Presence or absence of substructures is predicted from low resolution mass spectra by multivariate classification methods. Classification results are evaluated and then transformed toExpand
Mass Spectral Classifiers for Supporting Systematic Structure Elucidation
A set of mass spectral classifiers has been developed to recognize presence or absence of 70 substructures or more general structural properties in a molecule using numerical transformation of low resolution mass spectral data. Expand
Handbook of Chemometrics and Qualimetrics
Introduction. Statistical Description of the Quality of Processes and Measurements. The Normal Distribution. An Introduction to Hypothesis Testing. Some Important Hypothesis Tests. Analysis ofExpand
Neural networks in chemistry and drug design
From the Publisher: This new edition of a best-seller offers a sound introduction to artificial neuronal networks--with insights into their architecture, functioning, and applications. WellExpand
Automatic classification of infrared spectra using a set of improved expert-based features
Three types of spectral features derived from infrared peak tables were compared for their ability to be used in automatic classification of infrared spectra. Aim of classification was to provideExpand
Computer-assisted structure elucidation
  • N. Gray
  • Chemistry, Computer Science
  • 1986
Introduction An Example: Structural Analysis of Warburganal Historical Perspectives Spectrum Matching Approaches Pattern Recognition Approaches "Knowledge-Based" Spectrum Analysis Representation ofExpand
Notes on the history and nature of partial least squares (PLS) modelling
The growing awareness of the need for non‐deterministic and distribution‐free (soft) models combined with an iterative algorithm for finding latent variables led to the construction of partial leastExpand