1. Fall 2015 Course
  2. Discussion

Discussion

Bob Hanson's picture
Bob Hanson | Tue, 02/28/2017 - 21:57

I have not been able to get the Windows JCamp viewer to work, either.  Maybe it only works with spectra from their own machine.

OLCC S01 | Tue, 02/28/2017 - 15:46

I have the files downloaded locally, and they appear complete (containing the '##END=' line).  They still produce an error while opening.

Robert Lancashire | Tue, 02/28/2017 - 13:38

I just checked the o m p xylene NMR files and they all opened fine for me.
Maybe bad bandwidth?
Try saving to disk and checking you have the complete file ending with ##END=

OLCC S01 | Tue, 02/28/2017 - 13:15

I am trying to open a jdx file of one of the isomers of xylene to see NMR data, see url below for link to file. But Jcamp viewer for Windows throughs an error while reading the file. I have opened the same jdx file with programs online. So I am wondering if the Jcamp viewer for Windows updated on Feb. 23, 2017 is limited in specific types of data it can open/ versions of jdx files. I was able to open mass spec and IR jdx files with Jcamp viewer on my computer.

http://wwwchem.uwimona.edu.jm/spectra/xylonmr.jdx

 

Thanks

OLCC S03 | Tue, 02/28/2017 - 11:05

yes, I experieced that it was very slow. I am still playing with it but would welcome any suggestions to address this.

Robert Lancashire | Tue, 02/28/2017 - 05:19

Many early MS data files only contained the largest 8 or so peaks and were not continuous data files.
You would need to plot these as bar charts or similar not as XY plots...

The JCAMP-DX files would have a label of ##XYPOINTS or ##PEAK TABLE= (XY..XY) and not ##XYDATA=(X++(Y..Y))

Anja Brunner | Tue, 02/28/2017 - 03:33

Project proposed by Damon Ridley, Sunghwan Kim and Anja Brunner.

The wealth of information available creates information overload problems, and more than ever it is helpful if scientists understand the core collections in their field and know which sources to use and when.  At some stage, evaluations of the different options need to be made, and since elsewhere in this course PubChem and Reaxys have been introduced, we now have the opportunity to evaluate them together.

We shall explore answers to questions such as: in what ways are they similar and in what ways are they complementary; what is their combined landscape, and how are the different systems searched?

Those interested in teaching chemical information retrieval may wish to explore the “big picture”, i.e., the overall content and search functionality of PubChem/Reaxys; those interested in finding information in their special field of study or research may wish to explore subject-specific information.

Evaluating systems is fraught with numerous difficulties pertaining not only to the database(s) but also to the knowledge and skills of the searchers.  In this project we shall work as a team, with different participants evaluating areas of their choice.  The outcome should be of interest to everyone in the OLCC program … and beyond …

Olcc S15 | Tue, 02/28/2017 - 01:27

Hi,

While working with JSpecView and JCAMP Viewer software, i tried importing the MS data of some compounds into Excel. For some reason it can't be save as a JDX (X,Y data file) in order to import it and use the data for a plot. How can i go about doing that? Thanks

Ehren Bucholtz | Mon, 02/27/2017 - 17:12

I just put together a video demonstration of my program.

https://youtu.be/DRX1m27znD0

There was a small error in the program, and I may have sounded a little confused after seeing that it found 3 alkenes, and if you look closely at the original document, it had a cycloalkane that didn't get converted. The issue was that I extracted the same molecule from the page twice. I wasn't trying to hide a mistake. When I went back and re-ran the program with the correct extraction pixel settings, it got the correct smiles/structure for 1-ethyl-2-methylpentane as well.