Welcome to the PyChem homepage
PyChem is no longer under development
This website hosts the PyChem(Python and Chemometrics) package for univariate and multivariate data analysis, the project is hosted at Sourceforge, where further details can be found at the PyChem page.
How to cite PyChem: Jarvis, R.M.; Broadhurst, D.; Johnson, H.E.; O'Boyle, N. & Goodacre, R. (2006) PyChem - a multivariate analysis package for Python. Bioinformatics 22(20):2565-2566. [download pdf here]
PyChem Modules
Storage of supporting data (metadata)
Interactive user defined calculation of peak metrics (areas, intensities etc)
Univariate tests; analysis of variance (ANOVA), Kruskal-Wallis, Correlation Coefficient
Spectral pre-processing: scaling, filtering, baseline correction, derivatisation, extended multiplicative scatter correction (EMSC)
Principal components analysis for data visualisation and dimensionality reduction
Discriminant function analysis (DFA, also known as canonical variates or correlation analysis - CVA, CCA)
Cluster analysis - including K-means and hierarchical clustering
Partial least squares (PLS) regression (PLS1 & PLS2) and PLS - discriminant analysis
Genetic algorithm based variable selector coupled to PLS and DFA
Credits
This was a rapid application development (RAD) using:
Python 2.5, an interpreted, interactive, object-oriented programming language. It is often compared to Ruby, Tcl, Perl, Scheme or Java
Boa Constructor 0.6.1, A RAD GUI building IDE for wxPython
wxPython 2.8, a C++ framework providing GUI (Graphical User Interface) and other facilities on more than one platform
SciPy/NumPy 0.6.0, an open source library of scientific tools for Python.
PyCluster through Biopython, an extension module to Python for the C Clustering Library
The Tango Desktop Project, exists to help create a consistent graphical user interface experience for free and Open Source software
Py2exe, converts python scripts into standalone windows programs
Inno Setup, creates windows installers for program distribution
