MNovaDB Trial

Participants

Tim Barrett

Andy Bell

Paul Dingwall

Tom McCarthy-Ward

Adi Nako

Jimmy Sejberg

To set up the client you need to

1 - make sure you've got Mestrenova 7.1.0

\\icfs17.cc.ic.ac.uk\chemistry\winfiles\MestreNova\Mnova7 on a PC, smb:// blah on a mac

2 - as well as the NMR licence add the trial db, mass spec and NMR predict licence to your licence folder – the files are in

\\icfs17.cc.ic.ac.uk\chemistry\winfiles\MestreNova\current_licenses and they go in

C:\Program Files (x86)\Mestrelab Research S.L\MestReNova\licenses or a similar path on a 32 bit machine then e-mail Nick to get a user name and password

Links

http://mestrelab.com/software/mnova-db/

http://mestrelab.com/downloads/manuals/MestReNova-7.1.0_Manual.pdf

Server:

Currently set up on a standard dc7800 desktop in room 135b called ch-mnovadb

Running under an instance of MySQL using locally created user names

I can see how to save the data to the NMR database but not how to attach structures. Any hints? It's alos not obvious how to link NMR spectra to lab book page numbers, which appear on the spectra.

Otherwise the trial is OK.

I think the idea is you create a document in Mnova then save it to the database.

A Document has a number of Pages. When you run up Mnova you get a blank sheet and a small copy of it at the top left hand side

From the edit menu you'll see "insert object" with a selection of formats including Chemdraw and chem3d.

Once you've do that you can do "create new page" and add your spectrum and so on.

The do the same again and add text eg recipe for making substance, references, physical data, Origin plots or whatever you like

You can then save the whole as a document either standalone or to the database.

I'll admit to not RTFM so there may be another way....

I

Hope this helps

Nd01 09:58, 21 December 2011 (UTC)Nick

I'd tried this way but it didn't seem to recognise the structure as a molecule. I looked into the database structure and saw that it's looking for a mol file. So saved the ChemDraw structure as a mol file, copy and paste and it works.Hopefully the structures will be searchable.

As noted above, the key is whether the entries are sub-structure searchable. --Rzepa 13:50, 6 January 2012 (UTC)

Bruker Alternative

here are several Bruker products under the banner heading CMC (for complete molecular confidence). The one I took most interest in was a very elegant tool for automatic assignment which could be linked to a structure.

In answer to Henry's question, I've just worked out how to carry out sub-structure searches. Hurray! You can also search by molecular formula.The structure and sub-structure search options are "greyed" out when looking at the database. Save your substructure as a mol file, copy and paste onto a spare spectrum and while highlighted, the structure searching options appear. The results tell you which entries contain the substructure. I haven't worked out how to look at the individual compounds other than by going back to the appropriate record. Ab7511 09:23, 10 January 2012 (UTC)