Chemistry Dingbats

Function: Savitzky-Golay Smoothing and Differentiation Filter The Savitzky-Golay smoothing/differentiation filter (i.e., the polynomial smoothing/differentiation filter, or the least-squares smoothing/differentiation filters) optimally fit a set of data points to polynomials of different degrees....

1 Introduction PLS-DA for data analysis in chemistry and OMICS studies. Also included in this package are 3 variable selection methods: 1) target projection (TP) 2) competitive adaptive reweighted sampling (CARS) 3) subwindow permutation analysis (SPA). SPA is based on model pupulation analysis...

This is a little script that adds several Gaussian or Lorentzian functions with the appropriate full width at half max and height to generate and plot a spectrum. The input is an array containing frequency vs oscillator strength, desired fwhm of the peaks and method for generating the spectrum....


Platforms: Matlab

Computation of the residue curve map for the MTBE chemistry is presented in the program. The equilibrium, taking place in the liquid phase, transforms methanol and isobutene into MTBE with n-butane being an inert component. Thermodynamic data can be found in the excellent paper by Niang and...


Platforms: Matlab

The two programs computes residue curve maps for the methyl acetate and isopropyl acetate chemistries at atmospheric pressure. These calculations involve solving a complex system of differential algebraic equations (DAEs). This can be readily achieved using the built-in function of MatLab,...


Platforms: Matlab

From undergraduate chemistry, we know how to test whether a reaction is 0th, 1st, or 2nd order by plotting different transformations of the data, and inspecting which plot fits the best.This program does the same thing. It transforms the data using different values of the order, attempting to...


Platforms: Matlab

This is a complete set of MATLAB codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413...


Platforms: Matlab

Estimate LDL cholesterol based on measured total cholesterol (TC), HDL, and triglycerides (TG).The function 'estimateLDL(TC, HDL, TG, InputUnits)' provides an estimate for the LDL cholesterol on measured total cholesterol (TC), HDL cholesterol, and triglycerides (TG).For most cases, the classical...


Platforms: Matlab

ATVplus is a suite of MATLAB files that create a graphical user interface (GUI) to perform system identification and control system design using the ATV+ technique. The ATV+ identification method has been developed to allow the identification of linear transfer function models for SISO stable...


Platforms: Matlab

It can be used to measure the total concentration of carbohydrate, protein, and lipid contents from solid wastes.The procedure was formulated to generate the detailed input required for the International Water Association (London, United Kingdom) Anaerobic Digestion Model number 1 (IWA-ADM1).The...


Platforms: Matlab

Soft Water Ware - Calculate ratio of hard to soft water needed for your aquarium Soft Water Ware is an electronic version of the Pearson???*a*?s Square, and allows the aquarist to quickly work out the ratios of (hard) tap water to (soft) rainwater required to make up water of a desired hardness...


Platforms: Mac

The Nucleic Acid Modeling Tool(NAMOT) is a program to allow users to manipulate molecular models of nucleic acids based on a set of reduced co-ordinates developed at Los Alamos National Laboratory and the Max Planck Institute for Biophysical Chemistry.


Platforms: *nix

ChemAzTech is an OpenSource (GPL licence) Web chemistry software connected to a MySQL database (L.A.M.P. software) which is storing molecules. You can manage a chemical laboratory database, with product's properties. Features MyChem + JChemPaint applet allow to the user to search by...


Platforms: *nix

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.


Platforms: *nix

Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture. Cross-Platform: Molecular...


Platforms: *nix

ScienceDraw lets you create science diagrams by using an extensive collection of science symbols. Easy to create physics, chemistry, mathematics, and biology illustrations for academic papers or education materials. It runs on Mac, Windows and Linux systems. ScienceDraw integrates the...


Platforms: Windows, Windows 8, Windows 7

Batteries, given their chemical nature, are prone to wear, corrosion, leakage and outright failure due to events like short circuits and lightning strikes. Given their propensity to fail and to have decreased performance over time, it is important to be able to identify and monitor their...

Multifunctional periodic system of chemical elements, best PC implementation of this well-known system. It provides an exhaustive information on each element (more than 30 data types for each chemical element) and special built-in calculator to balance the most complicated chemical equations. The...


Platforms: Windows

Equation Illustrator V has been designed to ease the difficult task of combining picture, vector graphics and complicated formatted text such as math equations in electronic and printed documents. A WYSIWYG interface keeps automation to a minimum and allows you to put what you want where you...


Platforms: Windows

CHEMICAL REAGENT CALCULATOR is a useful tool to assist technicians and laboratory staff who needs to prepare chemical solutions and reagents. The program uses built in atomic weights in calculating the procedure for preparing Molar solutions, as well as Anhydrous and Hydrate solutions....


Platforms: Windows