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MASS-Conductor. Prediction analysis (NSC, LDA, ROC). Cluster analysis. Predictor discovery in training set. Predictor confirmation in testing set. Pattern analysis in all set. 2. 3. 4. 1. Training set (5 CR, 5 PR of Enbrel ). Testing set (3 Anakinra CR). All set

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MASS-Conductor

Prediction analysis (NSC, LDA, ROC)

Cluster analysis

Predictor discovery

in training set

Predictor confirmation

in testing set

Pattern analysis

in all set

2

3

4

1

Training set

(5 CR, 5 PR of Enbrel)

Testing set

(3 Anakinra CR)

All set

(5 Enbrel CR, 5 Enbrel PR, 3 Anakinra CR)

LCMS

raw spectra

Peak finding

peak alignment

feature extraction

NSC Classifier

training

LDA

Class prediction

2d hierarchical

clustering

heatmap plotting

Predictors of

4 ~ 972 features

Normalization

FIVE-fold

Cross-validation

Predict Anakinra response

Predictors of

972 or 32 features

106246 unique

features

Classify

CR PR of Enbrel

FIGURE 1


FIGURE 2

A

Feature number

Classification error%

Values of thresholds

Enbrel

PR

CR

972 feature panel

32 feature panel

B

Anakinra

CR


Enbrel

PR

CR

972 feature panel

27 feature panel

B

Enbrel

Anakinra

Anakinra

CR

PR

CR

CR

Predictive probability


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