
Chemometrics
Free Online MathWorks Seminar: Mass Spectrometry Data PreProcessing and Analysis using MATLAB® 

This webinar demonstrates the benefits of using MATLAB for SELDITOF mass spectrometry preprocessing and data standardization. Specifically, this webinar shows examples of: Signal resampling, Background correction, Calibration (peak alignment) Submitted: Oct 03, 2005

PLS_Toolbox Version 3.5  Advanced chemometrics 

The PLS_Toolbox Version 3.5 is a collection of advanced chemometric routines, i.e., tools designed specifically for modeling data from chemical systems. Originally named for the partial least squares (PLS) routines that have become a mainstay for calibration model development, the PLS_Toolbox now contains over 300 functions that can be used in a variety of technical areas. This includes linear and nonlinear modeling tools, along with functions that help the user apply them in the chemical laboratory or process environment. Submitted: Apr 07, 2000

Water and Steam, Thermophysical Properties for MATLAB  Functions for calculating thermodynamic properties using IAPWs equations 

Water and Steam, Thermophysical Properties for MATLAB is a suite of functions used to calculate thermodynamic properties according to the IAPWS Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam, with transport properties calculated using the recent IAPWS equations. This function suite is designed to carry out engineering design calculations in the MATLAB environment for processes and equipment that use water or steam or where water vapour is present, such as wet air compression and HVAC (heating, ventilating, and air conditioning). Functions may also be incorporated into Simulink simulations to support dynamic simulation of process plant with rigorous properties for water and steam. Submitted: Apr 07, 2000

Multivariate Curve Resolution 

Definition: Group of techniques which intend the recovery of response profiles (spectra, pH profiles, time profiles, elution profiles,....) of the components in an unresolved mixture obtained in evolutionary processes when no prior information is available about the nature and composition of these mixtures. This site contains several mfiles and a tutorial for using them. Submitted: Jul 03, 1999

Chemistry Toy Box 

We present a simple chemical algebra, implemented with some of the objectoriented features of MATLAB5. The main idea is to use the Periodic Table of the Elements to construct atoms from fermions (protons, electrons, and neutrons), and then to combine those atoms into compounds. Several MATLAB operators are overloaded, in order to explore algebraic notation in elementary chemistry. Submitted: Nov 23, 1999

Nway Toolbox 

The Nway Toolbox holds most of the tools for analysis of multiway data. Algorithms for PARAFAC, TUCKER and PLS models and utilities for consistency and core rotation. Also included is a set of utilities for plotting a.s.o. The algorithms are true Nway algorithms (unlimited N), however, using the rowsbycolumns handling and storing of data for MATLAB 4.2 compatibility. Two advanced Internet courses in multiway data analysis, making use of this toolbox, are available at http://www.models.kvl.dk/courses/ . Submitted: Jun 30, 1999

JOELib 

JOELib can be used for descriptor calculation, loading chemical structures and JCAMPDX spectra files. Through the MATLABJava interface these data sets can be easily loaded under MATLAB. Examples are given in the JOELibToolbox. Submitted: Nov 11, 2002


