Mercurial > repos > pieterlukasse > prims_metabolomics2

comparison GCMS/library_lookup.xml @ 21:43902da5d00e

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changed match_library location again
author linda.bakker@wur.nl <linda.bakker@wur.nl>
date Wed, 06 May 2015 08:06:53 +0200
parents f70b2c169e3a
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20:f70b2c169e3a 21:43902da5d00e
59 </page> 59 </page>
60 </inputs> 60 </inputs>
61 <outputs> 61 <outputs>
62 <data format="tabular" label="${tool.name} on" name="output" /> 62 <data format="tabular" label="${tool.name} on" name="output" />
63 </outputs> 63 </outputs>
64 <code file="match_library.py" /> 64 <code file="../match_library.py" />
65 <help> 65 <help>
66 Performs a lookup of the RI values by matching CAS numbers from the given NIST identifications file to a library. 66 Performs a lookup of the RI values by matching CAS numbers from the given NIST identifications file to a library.
67 If a direct match is NOT found for the preferred column name, a regression can be done to find 67 If a direct match is NOT found for the preferred column name, a regression can be done to find
68 the theoretical RI value based on known RI values for the CAS number on other column types (see step 4). 68 the theoretical RI value based on known RI values for the CAS number on other column types (see step 4).
69 If there is no match for the CAS number on any column type, then the record is not given a RI. 69 If there is no match for the CAS number on any column type, then the record is not given a RI.