Have you tried contacting the owner of the web page at [email protected] or investigated the department website at https://www.chemie.uni-erlangen.de/dcp/index.php/home-en-US/news/ ?

Prof. Gasteiger has a web page at http://www2.chemie.uni-erlangen.de/people/Johann_Gasteiger/ from which I deduce his department was CCC - Computer Chemistry Centre.  Its professor is now Tim Clark https://www.chemie.uni-erlangen.de/dcp/index.php/department/visitenkarten/tim-clark/

Hope this helps.

Cheers, Alastair.

Thank you, Alastair!

Yes, I tried to contact both Dr. Gasteiger, and their webmaster ... with little success. 

Special thanks for the address of the current head of their department: I'll try to contact him, of course.

Andrei

Andrei,

Glad to have helped, although "it is not over until the fat lady sings." Please let us know if you find a working version of that program, as I would like to play with it myself.

Cheers, Alastair.

hi

I tried with

1. http://www2.ccc.uni-erlangen.de/services/telespec/

2.http://www2.chemie.uni-erlangen.de/services/

There is a need for allowing java script to be tweaked for security.. it seems to lock up..

and we need to start all over again ..

..Some screen shots are given in pdf.

hope it helps..

Cheers

Dear Alastair,

I wrote to Tim Clark a couple of days ago, inviting him to visit this thread and I am still waiting for his response, although it seems that the "TeleSpec IR Simulator" belong to the past activity of their department.

Dear Narasim,

It seems you've found the needed setting that allow the soft to run. Congratulations! Could you please describe in more details all the needed steps? Which browser you tried? Under which operation system? Which settings were important? Which version of Java  was running on your computer? Etc., etc. etc ...

You are evidently more smart with the web-based applications, and I would really appreciate a detail "manual" on how to get thing running, especially since it seems that no one of the original creators are currently interested in that web page. So: "You are our last hope" :-)

hi

I am no expert, just tweaked some menus, but unfortunately it stops at the

simulator window. (as given in last pdf.. maybe it requires Linux).

If it helps I found following site of CORINA :( see pdf for details     )

1.http://www.molecular-networks.com/online_demos/corina_demo

2.    I use

2.1 windows 7

2,2 Firefox

2.3 java version 8 update 45

Good Luck

Cheers

Dear Narasim,

Thank you for sharing your experience. I'll try the Win7/Firefox combination, and I'' check the version of my Java (as compared to yours ver.8/45).

I'll try from Linux also, although the difference between yours and my experience seems to point to the browser/java incompatibility.

As I mentioned before, earlier I tried from WinXP, using alternatively Chrome (Version 43.0.2357.130 m) and MS IE (ver. 8.0.6001.18702).  My Java is older than yours: it is ver. 7 (update 51), but its usage was enabled in both browsers ... and the site does not function for me even as their demo.

It looks like it is time for me to update my Java.

On the other hand, I tried (before the Java updating) the link you provided, http://www.molecular-networks.com/online_demos/corina_demo , and the response (from Chrome) was that "NPAPI plugins don't work on Chrome version 42 and higher", i.e. my Chrome is too new for that website. However, the "response" page offered some round-about way to handle this incompatibility, and I am sure to try this a bit later.

Many thanks again, and keep us posted on your progress. Even if you do  not consider yourself an "expert", you were the first one to get any progress!

I upgraded to Java 8/45 (although it is NOT recommended for my WinXP), and added in the Java control Panel the two sited, http://www2.ccc.uni-erlangen.de & http://www.molecular-networks.com, as "exceptions" in the security section.

This helped to get the 3D picture displayed in Corina (demo), but did not help a bit with the Telespec page (http://www2.ccc.uni-erlangen.de/services/telespec/), in either IE or Chrome; the latter even after the "npapi" was enabled (chrome://flags/#enable-npapi) as was recommended for Corina under the older version of Java.

Any more ideas?

hi

 Maybe this is worth a try

1.http://www2.ccc.uni-erlangen.de/services/telespec/simuframe/index.html

2.http://www2.ccc.uni-erlangen.de/services/telespec/simuframe/input.html

You get a simulator form  and following with Start Structure Editor.

The Java security settings is one impediment and I am wary of tweaking this.

There seems a contact person you can reach  Dr. P. Ertl, Novartis.

3 if you click on Start Structure Editor you get a java window as in pdf.

Good luck

Cheers

IR Simulator - Input Form

To submit a query structure you can start a JAVA molecule editor (courtesy of Dr. P. Ertl, Novartis) by pressing the button Start Structure Editor or paste a SMILES string into the form field. Please visit our SMILES page to read more about this kind of structure coding or download the CACTVS editor for free.

Query Structure

Enter the SMILES string of your query structure or press Start Structure Editor (JavaScript must be enabled).

File Name

Enter the name of the result file.

Keyword

Enter a keyword you want to use. The keyword facilitates an easy management of your simulation experiments. If you start more than one simulation and you use always the same keyword, you can handle the different experiments as a list in the IR simulator output tool.

Email Address

Enter your email address. In case of bugs or faults we can help you to find the reason.

Submit

Press SUBMIT and change to the parent browser window.

Thank you, Narasim!

I'll keep trying.

Meanwhile I got a response from the members of the original team. The project is 15 years old, and the Boss is retired and his younger colleagues went off with their careers. Never the less, one of them volunteered to take a fresh look at their old web site, which gave him yesterday the same "error" as reported here. Let's hope he might find enough time and enthusiasm to battle with it.

Meanwhile I was thinking of creating a Windows-95 based virtual machine to emulate the type of a computer that should have been in use when everything was running smoothly. I have not yet checked whether a corresponding, 15 years old, version of Java is still available, however :-(

Liniux might be a better choice (as proposed above) and I plan to get one (also as a virtual machine, most probably) in the next several days. 

hi

 i landed on this ,perhaps it is useful?

http://www2.ccc.uni-erlangen.de/services/spinus/

http://www.nmrdb.org/predictor/

pl see the pdf for screenshot

further possibilities to get jme

1.http://www.molinspiration.com/jme/index.html

2.http://www.molinspiration.com/jme/getjme.html

here is a screen capture

Availability of JME

The latest version of JME editor applet may be obtained for non-commercial use directly from its author Peter Ertl (for free). The program is distributed as an e-mail attachment, therefore make sure your email system accepts zip attachements. To request JME send an email with subject "JME request" containing a short description of your project or intended JME use topeter.ertl [at] novartis.com

Please mention in your email that you learned about the JME from the Molinspiration web site.

If Java is not supported at your company intranet or you want to offer your services or compound catalogue to broad audience completely browser independent, consider using also the Molinspiration WebME Editor. Molinspiration WebME molecule sketcher allows creation and editing of molecules in browsers without Java support and without any plugins. The editor is based on a Web2.0 Ajax technology. WebME allows therefore web-based structure input also in institutions where Java applets are not allowed and offers complete platform compatibility. Back to the JME home.

Cheers

hi

maybe the following to tweak java /obtain help could be tried.

1. http://java.com/en/download/help/win_controlpanel.xml

some screen shots below>

Cheers.

Java.comDownload Help

Where is the Java Control Panel on Windows?

This article applies to:Platform(s): Windows 8, Windows 7, Vista, Windows XP, Windows 2000, Windows 2003, Windows 2008 Server, Windows ME, Windows 2012 Server

Find the Java Control Panel - Java 7 Update 40 (7u40) and later versions

Starting with Java 7 Update 40, you can find the Java Control Panel through the Windows Start menu.Launch the Windows Start menu

Click on Programs

Find the Java program listing

Click Configure Java to launch the Java Control Panel

Find the Java Control Panel - Versions below 7u40

Windows 8

Use search to find the Control PanelPress Windows logo key + W to open the Search charm to search settings

OR

Drag the Mouse pointer to the bottom-right corner of the screen, then click on the Search icon.

In the search box enter Java Control Panel

Click on Java icon to open the Java Control Panel.

Windows 7, VistaClick on the Start button and then click on the Control Panel option.

In the Control Panel Search enter Java Control Panel.

Click on the Java icon to open the Java Control Panel.

Windows XPClick on the Start button and then click on the Control Panel option.

Double click on the Java icon to open the Java Control Panel.

Narasim,

You instruction are good on how to get the "Java Control Panel" - thank you!

However, have you figure out what (exactly) to change in that Panel to get the IR simulator running?

hi

I am wary of fiddling with the security settings , but to answer your q it seems it is necessary to go into security settings menu in the java panel and in exceptions allow the site "http://www2.ccc.uni-erlangen.de/services/telespec/" to operate.

Would advise caution unless you have a robust system /experienced person.

Cheers

Narasim,

Thank you for what you've done, and I would REALLY appreciate if you could share your progress (if any) in the future.

Unfortunately, I am NOT experienced with Java-based web applications, and my first impression was that it ran into a compatibility issue.  The web-based application (was created and) used to run smoothly 15 years ago ... most probably under Windows 98 and a browser/Java combination, which is many generation apart from what we try to use now.

That is, tweaking the Java's security permissions might be necessary but would this be enough?

In short, I do not think I could get it running ....

P.S. I tried to " ..[in] exceptions allow the site "http://www2.ccc.uni-erlangen.de/services/telespec/" but with no success.

hi

1.I tried the java console, but in my case the add exception menu does not work..

2. This

http://www.molecular-networks.com/online_demos/corina_demo_interactive

gives results!! with some nice 3d configs of molecules (which i do not understand)

after

2.1 http://chemapps.stolaf.edu/jmol/jsmol/test2.htm

2.2 using CN=C=O from wiki https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system

2.3 permitted exception list in Firefox security

I am not sure if it is of any help, but i like trying esp when it is difficult...

but I feel we can crack it one or another..

P.S next post only if I am successful so you are spared the trials!!!

Cheers

hi

Maybe the following site would be of some use..It contains simulated IR spectra in a

java environment.Pl see attached pdf for screenshot .

Cheers

http://csi.chemie.tu-darmstadt.de/ak/immel/misc/oc-scripts/vibrations.html

Narasim,

Thank you for the latest link - I am currently looking into it

I got the http://csi.chemie.tu-darmstadt.de/ak/immel/misc/oc-scripts/vibrations.html running (under Win-XP + Chrome ver.  43.0.2357.130 m) after re-installing Java (1.8.0_45), which complained that it does not fit my Win-XP. Further, I enabled NPAPI in Chrome: chrome://flags/#enable-npapi.

Initially, the 3D window was "blank" but by right-clicking on it I got a choice to enable the plug-in, and got the 3D window fully active. 

However, this did not help a bit with the "TeleSpec IR Simulator": http://www2.chemie.uni-erlangen.de/services/telespec/simuframe/index.html webpage

hi

1.Hope you were able to get java to display the model and spectra.one can choose thelist of compounds from the list. If it helps pl see further  details in pdf.

2. I learnt alot on IR spectra during this attempt. It seems basically the impt part you are interested in is converting a new molecule to its IR spectra. The telespec uses ANN to learn from training data and then is ready for use. So if it is still of interest ,one could use any ANN package and train it using details given in telespec publication.

3. Pl see if this is of help... have not tried it  though..

http://www.2d-ir-spectroscopy.com/ComputerCodes.html

if all this is distracting and away from your search.. pl let me know..

Cheers

Narasim,

1. Yes I was. Unfortunately, that is not what I wanted to get, but with your help I might get to where I want to ... probaly.

2. Yes, I understand that Telespec is based on ANN, and since the correspondent

"ToolBox" is available for MatLab one can do the rest her/himself. However, I got interested in Telespec precisely because its creator have ALREADY figured out how to use ANN for this particular problem and wrote a convenient Java-based GUI for that. They had (a funded topic i..e.,) the resources and the time/energy to do this. I have neither. Believe me, there is a very big distance between understanding the problem "in principle", and building a working program that will give you reliable results.

Therefore, I'll either find out how to use the Telespec, or try something else.

3. Thank you for the link, I'll look into that

hi

Yes "Believe me, there is a very big distance between understanding the problem "in principle", and building a working program that will give you reliable results.",,fully in agreement on that..

It seems that they might have blocked the access due perhaps to commercial reasons.

I have been informed  that with following error message in java console  only the server side can try to rectify it , so the way forward would be to contact someone at the uni.erlangen or use some very old java/system which predates security check installation or try to launch site from dos command line.

"basic: error: Name index 0 in LocalVariableTable has bad constant type in class file JME.

java.lang.ClassFormatError: Name index 0 in LocalVariableTable has bad constant type in class file J "

Best Regards

hi

Maybe this alternative would be of interest:

http://www.acdlabs.com/products/adh/spectrusprocessor/

small extract below:

Cheers

An all-in-one, multi-technique analytical data processing and chemical characterization tool for synthetic chemists, ACD/Spectrus Processor conveys chemical awareness in its interpretation of spectra and chromatograms with technique-specific tools to aid better understanding of your analytical data. All techniques have complimentary processing tools for a unified environment. Spectrus Processor also provides access to corporate analytical knowledge, and is a gateway to the full ACD/Spectrus platform.

View Slideshow

With an intuitive interface and uniformity across spectroscopy, spectrometry, and chromatography, ACD/Spectrus Processor provides:

All-in-one processing and interpretation software for NMR, LC/GC/UV/MS, IR, and other techniques

Support for data formats from most major instrument vendors

Assistance with routine chemical structure confirmation

Chemical structure drawing and editing

Sophisticated reports in one click

Access to commercial and corporate databases with search and view capabilities

Techniques Included in ACD/Spectrus Processor

NMR

MS

Optical

Chromatography

Other Analytical

Data

Installation Options

Spectrus Processor is available both as desktop software and as an enterprise package that can be deployed across your entire organization, creating a uniform environment for working with analytical chemistry data. As part of the Spectrus knowledge management solution, Spectrus Processor gives access to analytical data with chemical context, providing a knowledge-sharing platform for scientists to review and re-use corporate intellectual property.

See the software in action!

Thank you, Narasim.

I'll have a look 

hi

There is one more

http://www.spectralcalc.com/spectral_browser/db_data.php

Cheers

hi

It seems http://www.liv.ac.uk/psychology/staff/maria-limniou/research/

has access to this (see) and it seems recent 2013.

  https://www.youtube.com/watch?v=lcr7qb7st_k

perhaps it is possible to obtain the simulator there .

+44 (0)151 794 1116           [email protected]

Cheers

Dear Andrei K Dioumaev 

Good news .. was able to get Telespec working..

Pl see pdf

Cheers

Narasim,

Congratulations, and thank you for your efforts. I'll try to use your PDF to get things running on my computer, and report here on my "progress" later on.

Thank you once again!

Andrei

Narasim,

I see that you succeded but how have you done this? What was preventing you from running the Telespec before?

 I mean in your PDF you show (your) Java Console that allowed you to run the Telespec ... but I have no idea, how you got there, and which changes were crucial.

Was it a Java setting problem, or something else besides Java? Can you explain what have you changed on you computer to get that far? Do you rememeber the needed steps?

I mean, I would appreciate a step-by-step instruction: from start to end (which is shown in your PDF)

hi

.I put it down as I got it.The impt thing is to use the java version as shown in the pdf above nothing else with some tweaking in the Java console to allow JRE and javascript  .I think it is a much earlier version.Please see attached pdf foe details .Hopeit is of some use and the fat lady sings for you.

Cheers

Dear Narasim,

I tried to follow your lead  by installing the "Java 6 update 13" (http://www.oracle.com/technetwork/java/javase/downloads/java-archive-downloads-javase6-419409.html) on a computer that lacked Java before that (under Win-XP 32 bit, IE 8).

I went through steps 1-8 of your step-by-step manual (Telespec solved.2 spectra 7.pdf), and I got exactly the same "responses" as you have shown..

However, I am not sure what is in your step #9 (could you please show your setting in #9 with all the "+" opened?). 

I tried to run Telespec from both Chrome (ver. 43) and IE (ver. 8.0.6001.18702). Unfortunately, that did not help me: I got the same response from the  Telespec server (see the enclosed PDF).

Any more hints?   please!

Andrei

P.S. What exactly your line " with some tweaking in the Java console to allow JRE and javascript " means?

hi

 The demo menu does not work .Choose  the New enquiry . Chrome requires also setting change to allow Java to operate(you can google it). Tweaking was to set JRE in Java . java script I do not remember now. Incidentally now I have to retune in Firefox!!as it just says require "plug in" and no further , but I am a little wary of readjusting these thingummies.

Please see attached pdf you wanted. Hope it helps. At least we now know it works so it is just finding right combinations of the set up.Incidentally regarding javascript I also gota message from RG that I need to enable it and to follow some steps  to access RG.

Good Luck

 Cheers

hi

Pl see additional java script enabled in browser in pdf ..

Cheers

Thank you, Narasim!

I'll try this over the weekend

hi

I also used following to install java (see pdf)..hope it helps..

now I am not able to get thro in firefox.however..it is all tied up with security..

..you could also check any firewalls installed..

Cheers

hi

...one more hint..with this I got back IR sim in iexplorer.see pdf..caution..please be aware..that latest java is recommended for security reasons..by browsers/ java. Vulnerabilities if any must be taken care of ....on the Pc ..

Good Luck

Cheers

Thank you, Narasim!

I had a very busy week, now I need to fix a couple of other things, and I'll be able to try working this out on my computer on Monday-Tuesday. 

Thank you once again for all your advice

Andrei