Open Source Chemistry Software

The macOS version of PHREEQC, a program developed by the U.S. Geological Survey for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations

Raman Data Search and Storage (RDSS) software was developed as an analytical tool for a fast and accurate identification of unknown minerals by comparison of their spectra with the indexed library of data. A search function was implemented to enable users to find a specific peak value. Using the asterisk character (*) as a placeholder for one or more unknown peak value(s), the software will return the best match(es). Besides the search utility by the Raman band positions, which was proven to be priceless in the interpretation of Raman spectra, the RDSS software gives the user the ability to display and inspect the Raman spectra quickly and very efficiently. Users can zoom into the Raman spectrum, shift in any direction the wavenumber and the intensity axes, and if any part of the spectral display is clicked, that region will be highlighted and the specific wavenumber returned. A photo for every sample entry stored in the database is also available.

Clip is an interactive program for simulation, indexing and refinement of Laue diffraction images.

Generates highly configurable bohr models in any resolution for all elements. You can export all bohr models as a specific format in a click of a button. Requires .NET Framework 4.5

ConGENER package is a set of combinatorial-computational tools to study families of halogen substituted molecules, so called congeners.

A web-based LIMS (Laboratory Information Management System) · Built in Plone · Professionally supported · Making waves · bi:ka (Zulu): tell it as it is More information and links to manuals, user forums, support and translations are available at https://www.bikalims.org/support-and-service-provision Bika community: www.bikalims.org Main project sponsor, Bika Lab Systems: www.bikalabs.com Inquiries: lemoene@bikalabs.com

This application transcribes basic codons and tells you the amino acid it codes for, the tRNA anti-Codon, and give you a 3D structural model of the amino acid and 2D picture of its chemical structure. Analysis reports can then be printed by the user.

The EDAM ENCHILADA - The Exploratory Data Analysis and Management Project's Environmental Chemistry Data Processing and Mining Application.

Methods and testing of methods for automatic analysis of in situ cyclic voltammetry data. This, at least initially, is the code from my masters thesis, which was done as a contribution to a larger project called Aevum. Aevum is being developed at t

Jpowder, http://www.jpowder.org, is a Java viewer of powder diffraction data, and is a collaborative project between the ISIS Facility of the STFC and the E-Learning and Software Develepment Unit of the Kasem Bundit University.

Run-time libraries to support the Kitchen Sink, an all-purpose chemical process control board, based on the Atmel AVR ATmega1280 chip, using the Arduino core libraries.

MionChrom interprets ASCII data from GC-C-IRMS systems, plots it, identifies peaks and autointegrates the results. The user can manually integrate peaks with different tools. The results is reported in *.XLS, *.TXT and *.PNG. ------------------------------------------------------ MionChrom is soon to be replaced by MionMass which isn't a open sourced project.

Tabla periódica completa con funciones especiales únicas. Desarrollada en Java como proyecto final del área de Química en Ingeniería de sistemas segundo semestre.

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

Create chemical equilibrium and predominance area diagrams easily

EXTREMA is an interactive program with publication quality graphics and mathematical analysis capabilities. EXTREMA can be GUI and/or command driven. The command language includes conditional branching, looping and subroutine calling constructs.

ISL Equilibrium Calculator,which process solid-liquid equilibrium calculation by using Harvie extended Pitzer's ion interaction electrolyte solution model and particle swarm optimization Gibbs free energy minimization (GEM). ISLEC is an efficient tool for solid-liquid equilibrium calculation, and can simulate the crystallization path of seawater and salt lake brines. ISLEC is suitable for related researches and process design.

This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository for instructions. Installation: Simply download the file and start Octave in the download directory.

A matlab/octave based reaction transport model describing microbially mediated isotope fractionation processes in porous media.

spclib provides a free and open library for the manipulation of spectral files in the Grams SPC format