JCAMP-DX files with CHIME script links to MOL/PDB files

If you need a simple loader for opening and viewing files in CHIME then try this piece of JavaScript.

Latest CHIME 2.6 SP4 (will NOT work on a MAC or old versions of browsers)

Sample files with lookup Tables for interpretation of IR, H and C NMR spectra. These pages use features only available in MDL CHIME 26 SP4.

An interpreted IR (acetophenone)
This uses output from an FTIR Spectrometer and output from MOPAC of theoretically calculated vibrational mode information to show animations of selected peaks in the spectrum. The files may be used as a template to create your own examples and no HTML coding is necessary. The only information you need to change is all stored in a JavaScript file.

An example JavaScript file is shown below:

//edit the following lines 

var IRfilName="acetoph.jdx";
var MolfilName="acetoph.pdb";
var xIRVals = new Array(3101,3086,3062,3038,3029,3005,2969,2921,1684,1599,1449,1359,1265,1180,1078,1025,1001,956,760,691,588);
var wIRVals = new Array(20,15,20,10,10,20,30,30,30,30,20,30,20,40,30,20,20,20,20,20,20);
var IRxyzFile = new Array("mode3199_359.xyz","mode3191_028.xyz","mode3184_096.xyz","mode3179_944.xyz",
"mode3168_859.xyz","mode3154_485.xyz","mode3064_505.xyz","mode3062_601.xyz",
"mode2038_519.xyz","mode1628_422.xyz","mode1461_934.xyz","mode1385_552.xyz",
"mode1242_431.xyz","mode1198_093.xyz","mode1081_536.xyz","mode1066_982.xyz",
"mode1055_054.xyz","mode1011_181.xyz","mode0891_705.xyz","mode0808_075.xyz","mode0581_953.xyz");

var IRxyzDesc= new Array("symm stretch of aromatic CH group (~3100 cm-1)","asymm stretch of aromatic CH group (~3085 cm-1)",
"asymm stretch of CH group (~3060 cm-1)","asymm stretch of CH group (~3040 cm-1)",
"asymm bend of CH3 group (~3030 cm-1)","symm stretch of methyl group (~3005 cm-1)",
"asymm stretch of methyl group (~2970 cm-1)","symm stretch of CH group (~2920 cm-1)",
"Carbonyl stretching band (~1685 cm-1)","C-C of aromatic group (~1600 cm-1)",
"symm stretch of CH3 group (~1450 cm-1)","C-H twist of methyl group (~1360 cm-1)",
"scissors of aromatic C-H groups (~1265 cm-1)","scissors of CH group (~1180 cm-1)",
"symm stretch of CH3 group (~1080 cm-1)","symm stretch of CH group (~1025 cm-1)",
"asymm bend of CH3 group (~1000 cm-1)","aromatic ring perturbation mode (~955 cm-1)",
"aromatic ring perturbation mode (~760 cm-1)","aromatic ring perturbation mode (~690 cm-1)",
"concerted rocking mode of CH groups (~590 cm-1)");

var numIRPeaks=21;

var title="acetophenone";
var author="Prof. Robert John Lancashire";
var address1="Department of Chemistry";
var address2="University of the West Indies"; 
var address3="Mona, Kingston 7, JAMAICA";
var lastMod="16th July, 2003";

//you should not need to edit the html files.


A combination of IR, NMR and MS with CHIME links is available to show the spectral characterisation of propanol.
This can be used as a template to create your own examples and no HTML coding is necessary. The information you need to change is all stored in a JavaScript file.

A combination of IR, H and C NMR with CHIME links is available to show the spectral characterisation of ethyl benzoate.
This can be used as a template to create your own examples and no HTML coding is necessary. The information you need to change is all stored in a JavaScript file.

CHIME 2
To access the remainder of the pages you will need a PC running Windows 95 (or later) or Windows NT/2000/XP and a web browser (either Netscape or Internet Explorer) with the JavaScript option enabled.

Next, you will need a copy of the MDL plugin CHIME version 2+ which has our JCAMP-DX code incorporated into it.

Some worked examples include:

A further 20 examples were mirrored on the MDL web site as demonstrations for the release of CHIME 2. To activate the interactive link, click on a peak with the left mouse button, the right mouse button will display a pop up menu.

During a workshop at U Mass (Amherst) in June 1998, several examples were prepared using CHIME with the idea of interpreting IR spectra by generating animations for vibrational modes.

As a build up for ChemInt 99 the idea of showing fragmentation of molecules corresponding to peaks in Mass Spectra was developed.
A combination of IR, NMR and MS with CHIME links is available to show the spectral characterisation of propanol. Other molecules are to follow when time allows.

Legacy CHIME 1 or CHIME 2 (will work on a MAC)
The following examples should work on a MAC or PC with CHIME 1 or 2, since they use Javascripts and image maps to mimic the links now possible between spectra and molecular graphics display in CHIME 2 on a PC.

Only a few examples have been created:


Copyright © 2003 by Robert John Lancashire, all rights reserved.

Dr Bird logoReturn to Chemistry, UWI-Mona, Home Page
Created and maintained by Prof. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created Sept 1997. Links checked and/or last modified 28th August 2003.
URL http://wwwchem.uwimona.edu.jm/spectra/chime2/index.html