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Re: [Animl-develop] Update to JCAMP Converter
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From: Peter M. <Pet...@re...> - 2006-04-12 14:53:21
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Robert, Can you not inspect the data to determine the resolution. This may be more accurate anyway because data from some instruments is not exactly as advertised. For example if you tell a Bruker FTIR to collect at 4 cm-1 the actual resolution is higher than that ie (3.XX). What I am saying is that the number in a resolution tag may not be entirely correct anyway. At 04:51 PM 4/10/2006 -0500, Prof. Robert John Lancashire wrote: >Burkhard, > >in conversion of JCAMP-DX files to AnIML I am concerned about >RESOLUTION as well since this is NOT required in JCAMP-DX >so will not be present in thousands of files already in existence. > >Our PE FTIR machines can be set at 1,2 or 4 cm-1 resolution so >even then I am not always sure what was the setting when the >info was recorded. > >What should go into the field in the AnIML file exported >from a JCAMP-DX file when it is given as REQUIRED? > >Another problem I have.... >I am attaching a section of a file from Anh > >============================================================== ><AnIML xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" >xsi:noNamespaceSchemaLocation="animl-core.xsd" >xmlns:ds="http://www.w3.org/2000/09/xmldsig#" version="1.0"> > <SampleSet> > <Sample sampleID="Polystyrene_IR" derived="false"> > <ParameterCategorySet> > <ParameterCategory name="SampleDescription"> > <ParameterSet> > <Parameter name="SampleName"> > ><string>PolystyreneFilm</string> > </Parameter> > <Parameter > name="SampleState"> > ><string>solid</string> > </Parameter> > </ParameterSet> > </ParameterCategory> > <ParameterCategory > name="SubstanceDescription"> > <ParameterSet> > <Parameter > name="SubstanceNumber"> > <int>1</int> > </Parameter> > <Parameter > name="SubstanceName"> > ><string>Polystyrene</string> > </Parameter> > </ParameterSet> > </ParameterCategory> > </ParameterCategorySet> > </Sample> > <Sample sampleID="Reference_IR" derived="false"> > <ParameterCategorySet> > <ParameterCategory name="SampleDescription"> > <ParameterSet> > <Parameter name="SampleName"> > <string>air</string> > </Parameter> > <Parameter > name="SampleState"> > <string>gas</string> > </Parameter> > </ParameterSet> > </ParameterCategory> > <ParameterCategory > name="SubstanceDescription"> > <ParameterSet> > <Parameter > name="SubstanceNumber"> > <int>1</int> > </Parameter> > <Parameter > name="SubstanceName"> > <string>air</string> > </Parameter> > </ParameterSet> > </ParameterCategory> > </ParameterCategorySet> > </Sample> > </SampleSet> > <MeasurementData> > <ExperimentStep name="Measurement_Polystyrene_IR"> > <Author type="device"> > <Name>Magna System 550</Name> > </Author> > <Timestamp>2002-11-06T13:03:04</Timestamp> > <SamplesUsed> > <SampleRef sampleID="Polystyrene_IR" > role="MeasurementSample" purpose="consumed"/> > </SamplesUsed> >=========================================================================================== > > >I can not understand how (without human intervention) it will be possible >to decide >which of the sample sampleID labels refers to a SAMPLE or BACKGROUND or >REFERENCE. > >The labels used above are "polytyrene_ir" and "reference_ir" which can be >anything >the user puts there and not specific for a SAMPLE or REFERENCE. > >How do I decide what the sample state is for the SAMPLE when I don't know >if it >is the SAMPLE or REFERENCE tag that I have just read?? > >Does this make sense? > >Thanks >Robert > > > > > > > > >on 10/04/2006 03:10 PM Burkhard Schaefer said the following: >>Robert, >> >>>But I note that pathlength is REQUIRED for IR. >>>This can't be obtained when you do a KBr or nujol mull, surely? >>thanks for pointing this out. I have filed this as bug report #1467948 >>for the IR Technique Definition. The IR Technique review team will look >>into that. >>https://sourceforge.net/tracker/index.php?func=detail&aid=1467948&group_id=76803&atid=548317 >> >>Burkhard > > >-- >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 > > >------------------------------------------------------- >This SF.Net email is sponsored by xPML, a groundbreaking scripting language >that extends applications into web and mobile media. Attend the live webcast >and join the prime developer group breaking into this new coding territory! >http://sel.as-us.falkag.net/sel?cmd=lnk&kid=110944&bid=241720&dat=121642 >_______________________________________________ >Animl-develop mailing list >Ani...@li... >https://lists.sourceforge.net/lists/listinfo/animl-develop ============================================================================== Peter J. Melling Ph.D. Remspec Corporation Ph. 508 248-1462 Fax. 508 248-1463 www.remspec.com ============================================================================== |
