Solubility calculation code using NMR

Code license: MIT License

Description

The following code is used in the web service described in the following postand uses this SAMS template
SAMS template2 for JCAMP-DX file located anywhere (see blog post for description)
As described here, the method makes two assumptions:
  • no volume expansion or contraction upon mixing the solute and solvent
  • predicted densities of solid solutes are obtained from ChemSpider

Requirements

PHP capable Web Server, JSpecView (specifically jspecview.jar and JSVfunctions.js) and JCAMP-DX XY format spectra files.

Installation Instructions

Download and unzip the PHP files . (latest version May 10, 2009).
Change line 24 of intXY.php to reflect the URL of the spectra files on your server:
$str_file = "http://myserver.com/spectra/" . $str_file;
Upload the JSpecView files, PHP files, and (XY format) spectra to your web server.

Converting to JCAMP-DX XY Format

In order to use the code, you will need to export you spectra to XY format as follows:
  1. Export your spectra in JCAMP-DX format using your NMR machine's software.
  2. Open these JCAMP-DX files in JSpecView and save as JCAMP-DX XY format.
exporting.png

Displaying Spectra

Open up a web browser and enter something similar to:
http://myserver.com/dspec.php?file=spectrum.jdx
Where myserver.com is the url of your server and spectrum.jdx is the filename of your XY format spectrum file.
nmr.png

Integrating Peaks

Open up a web browser and enter something similar to:
http://myserver.com/intXY.php?file=spectrum.jdx&l=1.0&u=2.0
Where myserver.com is the url of your server, spectrum.jdx is the filename of your spectrum file, and l and u are the upper and lower integration limits respectively (ppm). The code automatically accounts for linear baseline drift.
int.png
Note: To improve performance on repeated calculations, store integral values in a database for easy recall.