Revision: Chapter 1-6

Applied Multivariate Statistics – Spring 2012

Overview

 Cov, Cor, Mahalanobis, MV normal distribution

 Visualization: Stars plot, mosaic plot with shading
 Outlier: [Link]
 Missing values: [Link], mice
 MDS: Metric / non-metric
 Dissimilarities: daisy
 PCA
 LDA
Two variables: Covariance and Correlation

 Covariance: Cov(X; Y ) = E[(X ¡ E[X])(Y ¡ E[Y ])] 2 [¡1; 1]

 Correlation: Corr(X; Y ) = Cov(X;Y )

¾X ¾Y 2 [¡1; 1]

Pn
 Sample covariance: Cov(x;
d y) = 1
n¡1 i=1 (xi ¡ x)(yi ¡ y)

c
 Sample correlation: d y) = Cov(x;y)
rxy = Cor(x; ¾
^x ¾
^y

 Correlation is invariant to changes in units,

covariance is not
(e.g. kilo/gram, meter/kilometer, etc.)

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Scatterplot: Correlation is scale invariant

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Intuition and pitfalls for correlation
Correlation = LINEAR relation

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Covariance matrix / correlation matrix:
Table of pairwise values
 True covariance matrix: §ij = Cov(Xi; Xj )
 True correlation matrix: Cij = Cor(Xi; Xj )

 Sample covariance matrix: Sij = Cov(x

d i ; xj )
Diagonal: Variances
 Sample correlation matrix: Rij = Cor(x
d i; xj )
Diagonal: 1

 R: Functions “cov”, “cor” in package “stats”

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 Sq. Mahalanobis Distance MD2(x)
Multivariate Normal Distribution:
=
Most common model choice
Sq. distance from mean in
standard deviations
IN DIRECTION OF X
1
¡ 1 T ¡1
¢
f(x; ¹; §) = p exp ¡ 2 ¢ (x ¡ ¹) § (x ¡ ¹)
2¼j§j

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 µ ¶
Mahalanobis distance: Example 0
¹= ;
0
µ ¶
25 0
§=
0 1

(0,10)

MD = 10

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 µ ¶
Mahalanobis distance: Example 0
¹= ;
0
µ ¶
25 0
§=
0 1

(10, 7)

MD = 7.3

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Glyphplots:
Stars

• Which cities are special?

• Which cities are like
New Orleans?
• Seattle and Miami are quite
far apart; how do they
compare?

• R: Function “stars” in package

“stats”

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Mosaic plot with shading
Suprisingly small
R: Function “mosaic” in package “vcd”
observed cell
count

p-value of
independence
Suprisingly large
test: Highly
observed cell
significant
count
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 Outliers: Theory of Mahalanobis Distance

Assume data is multivariate normally distributed

(d dimensions)

Squared Mahalanobis distance of samples follows a Chi-Square distribution

with d degrees of freedom
Expected value: d
(“By definition”: Sum of d standard normal random variables has
Chi-Square distribution with d degrees of freedom.)

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Outliers: Check for multivariate outlier

 Are there samples with estimated Mahalanobis distance

that don’t fit at all to a Chi-Square distribution?
 Check with a QQ-Plot
 Technical details:
- Chi-Square distribution is still reasonably good for
estimated Mahalanobis distance
- use robust estimates for ¹; §

 R: Function «[Link]» in package «mvoutlier»

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Outliers: [Link]
Outlier easily detected !

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Missing values: Problem of Single Imputation

 Too optimistic: Imputation model (e.g. in Y = a + bX) is

just estimated, but not the true model
 Thus, imputed values have some uncertainty
 Single Imputation ignores this uncertainty
 Coverage probability of confidence intervals is wrong

 Solution: Multiple Imputation

Incorporates both
- residual error
- model uncertainty (excluding model mis-specification)

 R: Package «mice» for Multiple Imputation using chained

equations
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Multiple Imputation: MICE

Aggregate
results

Do standard analysis
Impute several times for each imputed data set;
get estimate and [Link]

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Idea of MDS

 Represent high-dimensional point cloud in few (usually 2)

dimensions keeping distances between points similar
 Classical/Metric MDS: Use a clever projection
- guaranteed to find optimal solution only for euclidean
distance
- fast
R: Function “cmdscale” in base distribution
 Non-metric MDS:
- Squeeze data on table = minimize STRESS
- only conserve ranks = allow monotonic transformations
before reducing dimensions
- slow(er)
R: Function “isoMDS” in package “MASS”

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Distance: To scale or not to scale…

 If variables are not scaled

- variable with largest range has most weight
- distance depends on scale
 Scaling gives every variable equal weight
 Similar alternative is re-weighing:
p
d(i; j) = w1(xi1 ¡ xj1)2 + w2(xi2 ¡ xj2)2 + ::: + wp(xip ¡ xjp)2
 Scale if,
- variables measure different units (kg, meter, sec,…)
- you explicitly want to have equal weight for each variable
 Don’t scale if units are the same for all variables
 Most often: Better to scale.

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Dissimilarity for mixed data: Gower’s Dissim.

 Idea: Use distance measure between 0 and 1 for each

variable: d(f
ij
)

Pp
 Aggregate: d(i; j) = p i=1 d(f)
1
ij

 Binary (a/s), nominal: Use methods discussed before

- asymmetric: one group is much larger than the other
(f) jx ¡x j
 Interval-scaled: dij = ifRf jf
xif: Value for object i in variable f
Rf: Range of variable f for all objects
 Ordinal: Use normalized ranks; then like interval-scaled
based on range

 R: Function “daisy” in package “cluster”

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PCA: Goals

 Goal 1: Dimension reduction to a few dimensions while

explaining most of the variance
(use first few PC’s)
 Goal 2: Find one-dimensional index that separates objects
best
(use first PC)

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PCA (Version 1): Orthogonal directions

• PC 1 is direction of largest variance

• PC 2 is
- perpendicular to PC 1 PC 1
- again largest variance
• PC 3 is PC 3
- perpendicular to PC 1, PC 2
- again largest variance PC 2
• etc.

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How many PC’s: Blood Example

Rule 1: 5 PC’s

Rule 3: Ellbow after PC 1 (?)

Rule 2: 3 PC’s

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 Biplot: Show info on samples AND variables

Approximately true:
• Data points: Projection on first two PCs
Distance in Biplot ~ True Distance
• Projection of sample onto arrow gives
original (scaled) value of that variable
• Arrowlength: Variance of variable
• Angle between Arrows: Correlation

Approximation is often crude;

good for quick overview

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Supervised Learning: LDA

P (C)P (XjC)
P (CjX) = P (X) » P (C)P (XjC)

Prior / prevalence:
Find some estimate Assume:
Fraction of samples
XjC » N(¹c; §)
in that class

Bayes rule:
Choose class where P(C|X) is maximal
(rule is “optimal” if all types of error are equally costly)

Special case: Two classes (0/1)

- choose c=1 if P(C=1|X) > 0.5 or
- choose c=1 if posterior odds P(C=1|X)/P(C=0|X) > 1

In Practice: Estimate 𝑃 𝐶 , 𝜇𝐶 , Σ
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LDA Orthogonal directions of best separation

1. Principal Component
Linear decision boundary
1. Linear Discriminant
=
1. Canonical Variable

Balance prior and mahalanobis distance

1
Classify to which class? – Consider:
• Prior
0
• Mahalanobis distance to class center
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LDA: Quality of classification

 Use training data also as test data: Overfitting

Too optimistic for error on new data
 Separate test data

Test

Training

 Cross validation (CV; e.g. “leave-one-out cross validation):

Every row is the test case once, the rest in the training data

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