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Information resources on chemometrics.


Chemometrics is a chemical discipline that uses mathematical and statistical methods to chemical data.

The aim of chemometrics is to plan, to develop, to select, and to ecaluate chemical methods and experiments optimally. This should be a maximum of information obtained from experimental data.

The field evolved with the progress of computer technology applications in recent years. Main application of chemometric tools is the analytical chemistry, and here especially the spectroscopy. Another area of application is QSAR.

The following list indicates online available information about chemometrics.

Content, Topics

General Information

Basics of Chemometrics
Slides - Format: PDF

Chemometrics and NMR
Chemometrics applications to NMR data to obtain predictive models that can predict parameters of interest for process control in the refining, oil exploration, chemical, and food industries

Introduction to Chemometrics
Lecture notes - Format: PDF

Signal Processing in Chemical Analysis
An Introduction to Signal Processing in Chemical Analysis: An illustrated essay with software available for free download

What is Chemometrics?
An Introducion. Wiley - Format: PDF

Lecture Notes, Tutorials

Chemometrics and Data Analysis
Fundamentals of chemometrics and modeling - Format: PDF

Practical Use of Chemometrics
A guide with applications for Static SIMS - Format: PDF

Data and Databases

Multivariate data analysis
Public data sets for multivariate data analysis

Time Series Data Library
A collection of about 800 time series drawn from many different fields

Software and Tools

Chemometrics for comprehensive GC/LC-MS data evaluation
Comprehensive data evaluation means that we try to squeeze out all information from our raw data - with every possible approach

Chemometrics Toolbox
... provides more than 40 specialized MATLAB functions for chemometric calibration. Mathworks

... is designed to help visualize the structure and quantitative relationships in your data

Factor Analysis Toolbox for MATLAB
... provides a family of specialized MATLAB functions for factor analysis techniques

... enables you to calibrate spectrometers to perform Chemometric (multiwavelength) qualitative chemical analysis using Mahalanobis mathematics

... enables you to calibrate spectrometers to perform Chemometric (multiwavelength) quantitative chemical analysis using Least Squares Multiple Regression mathematics (MLR)

Prediction, classification, data exploration and pattern recognition methods are implemented in a single program. Infometrix

Self-Organizing Map (SOM)
... is a new, effective software tool for the visualization of high-dimensional data. It converts complex, nonlinear statistical relationships between high-dimensional data items into simple geometric relationships on a low-dimensional display

A state-of-the-art suite of software products for data analysis. Sartorius

... is a tool for multivariate analysis that covers all the central methods within multivariate exploratory analysis, classification/discrimination and calibration/response modeling. Pattern Recognition Systems, PRS

SOM Toolbox
... is a function package for Matlab 5 implementing the Self-Organizing Map (SOM) algorithm and more

The Unscrambler is the complete Multivariate Analysis and Experimental Design software, equipped with powerful methods including PCA, Multivariate Curve Resolution (MCR), PLS regression, 3-Way PLS regression, Clustering (K-Means), SIMCA and PLS-DA Classification etc.. Camo

... is a software product that is developed for quantitative and qualitative analysis of data from analytical instruments as HPLC-DAD, GC-IR, GC-MS , FTIR excitation-emission spectroscopy, etc.. Pattern Recognition Systems, PRS


Chemometrics and Intelligent Laboratory Systems
... publishes original research papers, short communications, reviews, tutorials and software descriptions reporting on novel developments in techniques for chemistry and related disciplines that are characterised by the application of statistical and computer methods. Elsevier

Computational Statistics & Data Analysis
CSDA is an international journal dedicated to the dissemination of methodological research and applications in the areas of computational statistics and data analysis. Elsevier

Journal of Chemometrics
... is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Wiley

Journal of Computational Chemistry
... publishes articles concerned with all aspects of computational chemistry: analytical, biological,inorganic, organic and physical. Wiley

A Journal of Statistics for the Physical, Chemical, and Engineering Sciences. Taylor & Francis

Research facilities and departments

Milano Chemometrics and QSAR Research Group
Dipartimento di Scienze dell'Ambiente e del Territorio


Dutch Chemometrics Society
... is a working group within the Section Analytical Chemistry (SAC) of the Royal Dutch Chemical Society (KNVC)

Working Group Chemometrics and Laboratory Data Processing. GDCh

Russian Chemometrics Society

Spanish Chemometrics Society
Spanish Chemometrics and Qualimetrics Society


Last update: 10.11.2022

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