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functional group prediction of compounds by means of GC-EI-MS spectra using microsoft analysis service decision trees

All currently available trained decision trees and sub-structure predictions provided by the GMD interface. Table describes the functional group, optional use of an RI system, record date of the trained decision tree, number of MSTs with proportion of MSTs linked to metabolites with the functional group present for each tree. Average and standard deviation of the 50-fold CV error, namely the ratio false over correctly sorted MSTs in the trained DT, are listed. The table can be sorted by activating the appropriated column header. The full list of decision trees is available through the paging function (left bottom).


functional groupgc columndate createdtotal casesFG present ratioCV errorprecisionrecallF-measureMCC
Alpha AminoacidMDN352/3/2009 4:50:00 PM1,52710.22%5.10%83.62%62.18%0.710.69
Alpha Aminoacidnone2/3/2009 4:50:00 PM3,50918.81%11.11%75.19%61.06%0.670.61
HydroxyMDN352/3/2009 5:07:00 PM1,52264.78%13.57%87.20%92.60%0.900.70
Hydroxynone2/3/2009 5:07:00 PM3,50956.06%13.64%88.47%86.99%0.880.72
HydroxyVAR52/3/2009 5:07:00 PM2,25957.37%13.54%89.10%87.04%0.880.72
Carboxylic AcidMDN352/3/2009 5:23:00 PM1,51249.01%16.95%80.02%87.04%0.830.66
Carboxylic Acidnone2/3/2009 5:23:00 PM3,50948.76%18.63%76.87%88.37%0.820.64
Carboxylic AcidVAR52/3/2009 5:23:00 PM2,26451.10%18.32%79.44%86.52%0.830.64
AcetalMDN352/3/2009 5:27:00 PM1,5059.04%3.23%86.55%75.74%0.810.79
Acetalnone2/3/2009 5:27:00 PM3,5096.95%1.80%88.84%84.84%0.870.86
166 mining model(s) in total.
MINING MODEL NAME: 2009-02-03T165023_Fg_Alpha_Aminoacid_MDN35 MINING MODEL ID: a4b44e94-1f00-40ad-89a3-5062a322af0a DESCRIPTION: This mining model was created as an initial model from the GMD (data version February 2009) to classify mass spectra in regard to the presense of a Alpha Aminoacid group. The error rate is based on a 50-fold Cross Validation (CV) of all training spectra averaging all test accuracies together.
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highlight tree nodes according to: NODE NAME: 000000000 NODE CAPTION: All CHILDREN CARDINALITY: 3 NODE DESCRIPTION: All NODE PROBABILITY: 100% MSOLAP NODE SCORE: 117.051 MARGINAL PROBABILITY: 100%
NODE SUPPORT: 1,527 spectra Group PresentGROUP PRESENT SUPPORT: 156 Group PresentGROUP PRESENT PROBABILITY: 11% Group AbsentGROUP ABSENT SUPPORT: 1,371 Group AbsentGROUP ABSENT PROBABILITY: 89%
TREE SIZE: 14 node(s) NODE DEPTH: 0
COMPLEXITY PENALTY: MAXIMUM INPUT ATTRIBUTES: 255 MAXIMUM OUTPUT ATTRIBUTES: 255 MINIMUM SUPPORT: 10 spectra SCORE METHOD: 4 SPLIT METHOD: 3
legend:
ratio of functional group present cases
ratio of functional group absent cases
ratio of training cases compared to the root node
Yellow highlighted node indicates selected node for details on the right hand side.
Star indicates node leading to the prediction Star indicates node leading to the prediction.
service last updated 17/02/2017 © 2008-2014 Golm Metabolome Database - All rights reserved
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