Chemistry Softwares

This page offers a suite of Visual Basic software developed by Professor Mauricio Gomes Constantino, of the Universidade de São Paulo at Ribeirão Preto, to aid researchers in the area of organic chemistry. Click here to access the software webpage of the Laboratory of Organic Synthesis of the Universidade de São Paulo at Ribeirão Preto.


Programs to run directly in WINDOWS (95, 98, NT).

Just copy the file to your computer, extract to a temporary directory and click in Setup.exe. Then just follow instructions.

Display mmx 2011– with examples

FOMSC3_rm2011 with examples

Read_NMR (2011) with examples

SimEsp_NMR –

Interpretação.pdf

MS Analyzer – This program is intended to help research chemists to process the required operations for the analysis of a mass spectrum (MS). With this program you can calculate molecular weights, you can get information about isotopes and fragments, you can calculate the formulas corresponding to a certain molecular weight, etc. The program has also some graphical resources to trace spectra from data tables, to copy the spectra to other programs, etc. After extracting and installing, copy the file “Examples” to the same directory to which the program was installed. There is also a Manual[ Manual (*.zip, Word document, 49 KB), or Manual (*.pdf, 99 KB)].

New Version (2014): MS Analyzer 2014 Notebook.

ChemSeeker – This program, developed by Adilson Beatriz, is meant to elaborate a file of chemicals of a certain laboratory and provide simple and fast access to the informations contained in the file. Running the program you can remove items from the file (a file containing a few items as an example is enclosed in the program pack), add items corresponding to the chemicals of your laboratory (together with several informations such as molecular formula, storing place, vendor, etc.), modify informations, and so on, thus elaborating your own file. Then you can quicly find any desired product through its name, molecular formula or, a particularly useful feature, through a part of its name. Typing “bromo”, for instance, the program will give a list of all chemicals containing “bromo” in their names; try to type “acid”, or “acet”, or “ol”, or “ene”, and then you will have an idea of how useful is this feature.

Read_IR2 (Subst. Read_IR3) – Program to read infrared files from Perkin-Elmer spectrometers (only *.sp files). The original file has the spectral data in binary form; these data cannot be read by the common programs to plot graphs. With Read_IR2 it is possible to copy the read data and paste them in several other programs such as Word, Excel, Origin, Notebook and so on. The data can also be saved as *.txt files. The program also offers some graphical resources to plot the spectrum (with horizontal scale in microns or in cm-1), label peaks, expanding, etc. The spectrum can be printed directly or can be copied and pasted in Word, for preparing reports.

First Order Multiplet Simulator/Checker (FOMSC) – This program is an improved version of FOMS 2 (below). Try it, it can now open an experimental spectrum (“1r” already processed spectra by Bruker spectrometers only) and display it together with the simulation, to enable close visual comparison. Several examples are built in.

First Order Multiplet Simulator  (Subst. FOMS_2) (see also FOMSC above) – Program that can be used to show the supposable appearance of a multiplet, in an 1H NMR spectrum, when we know all the involved coupling constants; in the case of a multiplet involving more than 1 hydrogen, we need to know also the chemical shift of each one.

Commonly the modern NMR equipment give spectra in which the hydrogen signals of a molecule are all separated from each other, resulting in many multiplets that, even being essentially of first order, have no easily recognizable appearance to the chemist. One of such cases is shown when the program is opened; it corresponds to a hydrogen of a natural product, 15-Deoxygoyazensolide: its appearance vaguely resembles a sextet, but it is an extremely complex signal, involving six different values of coupling constants, that were measured by several different means. It would be extremely hard to the chemist to obtain a confirmation that this splitting, with these J values, would produce a multiplet with that appearance; in this program, we just have to enter the chemical shift of the hydrogen (the center of the multiplet) and the J values, and instantly we can see, in the screen, a picture that is, essentially, identical to the actual spectrum, including the position of the peaks maxima, that differ from actual values by only 0.1 or 0.2 Hz. This provides a very convincing confirmation of the measured J values.

Besides that, the program draws (by itself) the corresponding splitting diagram (or splitting tree), and the whole picture shown in the screen can be copied and pasted in text programs such as Word. The graphical tools ensure a reasonable flexibility: it is possible to stretch or compress the graph, and remove from the picture the undesired information (splitting diagram, J values, individual peaks, histogram, and so on). The plotted curves can be Gaussian or Lorentzian, or even a combination of these. By modifying the value of the “Width at half height”, we can obtain pictures similar to actual spectra that were obtained with different resolution; the value named “Resolution” in the program refers to the limit at which the lines of the histogram are fused together; we can use “zero” for this value, and no change in the Gaussian envelope will occur (only the histogram and the individual peaks change appearance)

 

FFT SpecEV

FFT MusEV

Read PCM

Boltz. New version, developed with Visual Basic 2005 (Express): Boltz_2005

FFTMus2. Slightly modified new version of FFT Mus. wavExamplesMore Examples.