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

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..


functional groupgc columndate createdtotal casesFG present ratioCV errorprecisionrecallF-measureMCC
Phosphoric Acid DerivMDN356/17/2010 1:42:00 PM2,4375.66%0.94%86.62%98.55%0.920.92
1 mining model(s) in total.
MINING MODEL NAME: 2010-06-17T134154_Fg_Phosphoric_Acid_Deriv_MDN35 MINING MODEL ID: 7a16b08e-e5b1-409c-800a-9077c291eec9 DESCRIPTION: DTs learned from time-of-flight (TOF) spectra only (GMD version June 2010).
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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: 443.783 MARGINAL PROBABILITY: 100%
NODE SUPPORT: 2,437 spectra Group PresentGROUP PRESENT SUPPORT: 138 Group PresentGROUP PRESENT PROBABILITY: 6% Group AbsentGROUP ABSENT SUPPORT: 2,299 Group AbsentGROUP ABSENT PROBABILITY: 94%
TREE SIZE: 4 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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