Re: [Animl-develop] Update to JCAMP Converter

[Prof. R. J. L. <rob...@uw...>]

Burkhard et al,

Information for IR that should be required is whether the spectrum was recorded as
gas phase, KBr disc/k, parafin/nujol mull, solution, etc including the
techniques mentioned by Peter below. If ATR, IRRAS, then there may well
be other parameters that should be recorded and set as required as well.

If a simple mull, what plates were used? NaCl, CsI, KRS5 etc.

Once again you face the problem of converting legacy data which may
not be an issue when processing new spectra.

In JCAMP-DX there is a distinction made between TEXT and STRING
values.
TEXT essentially says it can be anything
STRING represents pre-defined key words

so ##TITLE= is text
##DATA TYPE is string with for example INFRARED SPECTRUM pre-defined and
published in the protocol.

I think things like SAMPLEID should have a pre-defined string
to say this is the SAMPLE or BACKGROUND or REFERENCE or BLANK
whatever to aid ease of processing.

For an IR:
Things like SampleState with text as solid is probably not sufficient
whereas if it was some defined string that might be more meaningful.

If you look at one of the example files from Anh Dao for example
SampleName is polycarbonatepellet
samplestate is solid

It may be possible to decide how the experiment was performed
but I think it could be nailed down much tighter.

A few more points to ponder over ....

Robert

they say a good way to learn about something is to have to teach it.
You could expand this to say that a good way to try to come up with
a decent protocol is to have to write a program to read it back again!


on 12/04/2006 12:43 AM Burkhard Schaefer said the following:
> Peter,
> 
> I've added your comment to the bug report.
> 
> Burkhard
> 
>>> But I note that pathlength is REQUIRED for IR.
>>> This can't be obtained when you do a KBr or nujol mull, surely?
>>
>> OR
>>
>> If you use an ATR accessory
>>
>> OR
>>
>> If you use an IRRAS accessory
>>
>> OR
>>
>> If you do diffuse or specular reflectance
>>
>>
>> Peter
> 
> 
> 
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-- 
Prof. Robert J. Lancashire   mailto:rob...@uw...
Department of Chemistry                           Tel (876) 512 3026
University of the West Indies, Kingston 7     Fax (876) 9771835
Mona Campus, JAMAICA.  http://wwwchem.uwimona.edu.jm/chrl.html