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**36-350: Data Mining 18 September 2009
**

Reading: Section 3.6 in the textbook.

Contents

1 Mathematics of Principal Components 1.1 Minimizing Projection Residuals . . . . . . . . . . . . . . . . . . 1.2 Maximizing Variance . . . . . . . . . . . . . . . . . . . . . . . . . 1.3 More Geometry; Back to the Residuals . . . . . . . . . . . . . . . 2 Example: Cars 2.1 A Recipe . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 2 3 5 6 8

3 PCA Cautions 10 At the end of the last lecture, I set as our goal to ﬁnd ways of reducing the dimensionality of our data by means of linear projections, and of choosing projections which in some sense respect the structure of the data. I further asserted that there was one way of doing this which was far more useful and important than others, called principal components analysis, where “respecting structure” means “preserving variance”. This lecture will explain that, explain how to do PCA, show an example, and describe some of the issues that come up in interpreting the results. PCA has been rediscovered many times in many ﬁelds, so it is also known as the Karhunen-Lo`ve transformation, the Hotelling transformation, the method e of empirical orthogonal functions, and singular value decomposition1 . We will call it PCA.

1

Mathematics of Principal Components

We start with p-dimensional feature vectors, and want to summarize them by projecting down into a q-dimensional subspace. Our summary will be the pro1 Strictly speaking, singular value decomposition is a matrix algebra trick which is used in the most common algorithm for PCA.

1

jection of the original vectors on to q directions, the principal components, which span the sub-space. There are several equivalent ways of deriving the principal components mathematically. The simplest one is by ﬁnding the projections which maximize the variance. The ﬁrst principal component is the direction in feature space along which projections have the largest variance. The second principal component is the direction which maximizes variance among all directions orthogonal to the ﬁrst. The k th component is the variance-maximizing direction orthogonal to the previous k − 1 components. There are p principal components in all. Rather than maximizing variance, it might sound more plausible to look for the projection with the smallest average (mean-squared) distance between the original vectors and their projections on to the principal components; this turns out to be equivalent to maximizing the variance. Throughout, assume that the data have been “centered”, so that every feature has mean 0. If we write the centered data in a matrix X, where rows are objects and columns are features, then XT X = nV, where V is the covariance matrix of the data. (You should check that last statement!)

1.1

Minimizing Projection Residuals

We’ll start by looking for a one-dimensional projection. That is, we have pdimensional feature vectors, and we want to project them on to a line through the origin. We can specify the line by a unit vector along it, w, and then the projection of a data vector xi on to the line is xi · w, which is a scalar. (Sanity check: this gives us the right answer when we project on to one of the coordinate axes.) This is the distance of the projection from the origin; the actual coordinate in p-dimensional space is (xi · w)w. The mean of the projections will be zero, because the mean of the vectors xi is zero: 1 n

n

(xi · w)w =

i=1

1 n

n

xi

i=1

·w w

(1)

If we try to use our projected or image vectors instead of our original vectors, there will be some error, because (in general) the images do not coincide with the original vectors. (When do they coincide?) The diﬀerence is the error or residual of the projection. How big is it? For any one vector, say xi , it’s xi − (w · xi )w

2

= =

xi xi

2 2

− 2(w · xi )(w · xi ) + w − 2(w · xi ) + 1

2

2

(2) (3)

(This is the same trick used to compute distance matrices in the solution to the ﬁrst homework; it’s really just the Pythagorean theorem.) Add those residuals up across all the vectors:

n

RSS(w)

=

i=1

xi

2

− 2(w · xi ) + 1

2

(4)

2

n

n

=

n+

i=1

xi

2

−2

i=1

(w · xi )

2

(5)

The term in the big parenthesis doesn’t depend on w, so it doesn’t matter for trying to minimize the residual sum-of-squares. To make RSS small, what we must do is make the second sum big, i.e., we want to maximize

n

(w · xi )

i=1

2

(6)

**Equivalently, since n doesn’t depend on w, we want to maximize 1 n
**

n

(w · xi )

i=1

2

(7)

which we can see is the sample mean of (w · xi ) . The mean of a square is always equal to the square of the mean plus the variance: 1 n

n

2

(w · xi ) =

i=1

2

1 n

n

2

xi · w

i=1

+ Var [w · xi ]

(8)

Since we’ve just seen that the mean of the projections is zero, minimizing the residual sum of squares turns out to be equivalent to maximizing the variance of the projections. (Of course in general we don’t want to project on to just one vector, but on to multiple principal components. If those components are orthogonal and have the unit vectors w1 , w2 , . . . wk , then the image of xi is its projection into the space spanned by these vectors,

k

(xi · wj )wj

j=1

(9)

The mean of the projection on to each component is still zero. If we go through the same algebra for the residual sum of squares, it turns out that the crossterms between diﬀerent components all cancel out, and we are left with trying to maximize the sum of the variances of the projections on to the components. Exercise: Do this algebra.)

1.2

Maximizing Variance

Accordingly, let’s maximize the variance! Writing out all the summations grows tedious, so let’s do our algebra in matrix form. If we stack our n data vectors into an n × p matrix, X, then the projections are given by Xw, which is an n × 1 matrix. The variance is

2 σw

=

1 n

(xi · w)

i

2

(10)

3

= = = =

1 T (Xw) (Xw) n 1 T T w X Xw n XT X w wT n wT Vw

(11) (12) (13) (14)

2 We want to chose a unit vector w so as to maximize σw . To do this, we need to make sure that we only look at unit vectors — we need to constrain the maximization. The constraint is that w · w = 1, or wT w = 1. This needs a brief excursion into constrained optimization. We start with a function f (w) that we want to maximize. (Here, that function is wT V w.) We also have an equality constraint, g(w) = c. (Here, g(w) = wT w and c = 1.) We re-arrange the constraint equation so its righthand side is zero, g(w) − c = 0. We now add an extra variable to the problem, the Lagrange multiplier λ, and consider u(w, λ) = f (w)−λ(g(w)−c). This is our new objective function, so we diﬀerentiate with respect to both arguments and set the derivatives equal to zero:

∂u ∂w ∂u ∂λ

=0=

∂f ∂g −λ ∂w ∂w

(15) (16)

= 0 = −(g(w) − c)

That is, maximizing with respect to λ gives us back our constraint equation, g(w) = c. At the same time, when we have the constraint satisﬁed, our new objective function is the same as the old one. (If we had more than one constraint, we would just need more Lagrange multipliers.)23 For our projection problem, u = wT Vw − λ(wT w − 1) ∂u = 2Vw − 2λw = 0 ∂w Vw = λw (17) (18) (19)

Thus, desired vector w is an eigenvector of the covariance matrix V, and the maximizing vector will be the one associated with the largest eigenvalue λ. This is good news, because ﬁnding eigenvectors is something which can be done comparatively rapidly (see Principles of Data Mining p. 81), and because eigenvectors have many nice mathematical properties, which we can use as follows. We know that V is a p × p matrix, so it will have p diﬀerent eigenvectors.4 We know that V is a covariance matrix, so it is symmetric, and then linear

learn more about Lagrange multipliers, read Boas (1983) or (more compactly) Klein (2001). 3 Thanks to Ramana Vinjamuri for pointing out a sign error in an earlier version of this paragraph. 4 Exception: if n < p, there are only n distinct eigenvectors and eigenvalues.

2 To

4

algebra tells us that the eigenvectors must be orthogonal to one another. Again because V is a covariance matrix, it is a positive matrix, in the sense that x · Vx ≥ 0 for any x. This tells us that the eigenvalues of V must all be ≥ 0. The eigenvectors of V are the principal components of the data. We know that they are all orthogonal top each other from the previous paragraph, so together they span the whole p-dimensional feature space. The ﬁrst principal component, i.e. the eigenvector which goes the largest value of λ, is the direction along which the data have the most variance. The second principal component, i.e. the second eigenvector, is the direction orthogonal to the ﬁrst component with the most variance. Because it is orthogonal to the ﬁrst eigenvector, their projections will be uncorrelated. In fact, projections on to all the principal components are uncorrelated with each other. If we use q principal components, our weight matrix w will be a p×q matrix, where each column will be a diﬀerent eigenvector of the covariance matrix V. The eigenvalues will give the total variance described by each component. The variance of the projections on to q the ﬁrst q principal components is then i=1 λi .

1.3

More Geometry; Back to the Residuals

Suppose that the data really are q-dimensional. Then V will have only q positive eigenvalues, and p − q zero eigenvalues. If the data fall near a q-dimensional subspace, then p − q of the eigenvalues will be nearly zero. If we pick the top q components, we can deﬁne a projection operator Pq . The images of the data are then XPq . The projection residuals are X − XPq or X(1 − Pq ). (Notice that the residuals here are vectors, not just magnitudes.) If the data really are q-dimensional, then the residuals will be zero. If the data are approximately q-dimensional, then the residuals will be small. In any case, we can deﬁne the R2 of the projection as the fraction of the original variance kept by the image vectors, q i=1 λi (20) R2 ≡ p j=1 λj just as the R2 of a linear regression is the fraction of the original variance of the dependent variable retained by the ﬁtted values. The q = 1 case is especially instructive. We know, from the discussion of projections in the last lecture, that the residual vectors are all orthogonal to the projections. Suppose we ask for the ﬁrst principal component of the residuals. This will be the direction of largest variance which is perpendicular to the ﬁrst principal component. In other words, it will be the second principal component of the data. This suggests a recursive algorithm for ﬁnding all the principal components: the k th principal component is the leading component of the residuals after subtracting oﬀ the ﬁrst k − 1 components. In practice, it is faster to use eigenvector-solvers to get all the components at once from V, but we will see versions of this idea later. This is a good place to remark that if the data really fall in a q-dimensional subspace, then V will have only q positive eigenvalues, because after subtracting

5

Variable Sports SUV Wagon Minivan Pickup AWD RWD Retail Dealer Engine Cylinders Horsepower CityMPG HighwayMPG Weight Wheelbase Length Width

Meaning Binary indicator for being a sports car Indicator for sports utility vehicle Indicator Indicator Indicator Indicator for all-wheel drive Indicator for rear-wheel drive Suggested retail price (US$) Price to dealer (US$) Engine size (liters) Number of engine cylinders Engine horsepower City gas mileage Highway gas mileage Weight (pounds) Wheelbase (inches) Length (inches) Width (inches)

Table 1: Features for the 2004 cars data. oﬀ those components there will be no residuals. The other p − q eigenvectors will all have eigenvalue 0. If the data cluster around a q-dimensional subspace, then p − q of the eigenvalues will be very small, though how small they need to be before we can neglect them is a tricky question.5

2

Example: Cars

Today’s dataset is 388 cars from the 2004 model year, with 18 features (from http://www.amstat.org/publications/jse/datasets/04cars.txt, with incomplete records removed). Eight features are binary indicators; the other 11 features are numerical (Table 1). All of the features except Type are numerical. Table 2 shows the ﬁrst few lines from the data set. PCA only works with numerical features, so we have ten of them to play with. There are two R functions for doing PCA, princomp and prcomp, which diﬀer in how they do the actual calculation.6 The latter is generally more robust, so

5 One tricky case where this can occur is if n < p. Any two points deﬁne a line, and three points deﬁne a plane, etc., so if there are fewer data points than features, it is necessarily true that the fall on a low-dimensional subspace. If we look at the bags-of-words for the Times stories, for instance, we have p ≈ 4400 but n ≈ 102. Finding that only 102 principal components account for all the variance is not an empirical discovery but a mathematical artifact. 6 princomp actually calculates the covariance matrix and takes its eigenvalues. prcomp uses a diﬀerent technique called “singular value decomposition”.

6

Sports, SUV, Wagon, Minivan, Pickup, AWD, RWD, Retail,Dealer,Engine,Cylinders,Horsepower,Cit Acura 3.5 RL,0,0,0,0,0,0,0,43755,39014,3.5,6,225,18,24,3880,115,197,72 Acura MDX,0,1,0,0,0,1,0,36945,33337,3.5,6,265,17,23,4451,106,189,77 Acura NSX S,1,0,0,0,0,0,1,89765,79978,3.2,6,290,17,24,3153,100,174,71 Table 2: The ﬁrst few lines of the 2004 cars data set. we’ll just use it. cars04 = read.csv("cars-fixed04.dat") cars04.pca = prcomp(cars04[,8:18], scale.=TRUE) The second argument to prcomp tells it to ﬁrst scale all the variables to have variance 1, i.e., to standardize them. You should experiment with what happens with this data when we don’t standardize. We can now extract the loadings or weight matrix from the cars04.pca object. For comprehensibility I’ll just show the ﬁrst two components. > round(cars04.pca$rotation[,1:2],2) PC1 PC2 Retail -0.26 -0.47 Dealer -0.26 -0.47 Engine -0.35 0.02 Cylinders -0.33 -0.08 Horsepower -0.32 -0.29 CityMPG 0.31 0.00 HighwayMPG 0.31 0.01 Weight -0.34 0.17 Wheelbase -0.27 0.42 Length -0.26 0.41 Width -0.30 0.31 This says that all the variables except the gas-mileages have a negative projection on to the ﬁrst component. This means that there is a negative correlation between mileage and everything else. The ﬁrst principal component tells us about whether we are getting a big, expensive gas-guzzling car with a powerful engine, or whether we are getting a small, cheap, fuel-eﬃcient car with a wimpy engine. The second component is a little more interesting. Engine size and gas mileage hardly project on to it at all. Instead we have a contrast between the physical size of the car (positive projection) and the price and horsepower. Basically, this axis separates mini-vans, trucks and SUVs (big, not so expensive, not so much horse-power) from sports-cars (small, expensive, lots of horse-power). To check this interpretation, we can use a useful tool called a biplot, which plots the data, along with the projections of the original features, on to the ﬁrst two components (Figure 1). Notice that the car with the lowest value of the 7

second component is a Porsche 911, with pick-up trucks and mini-vans at the other end of the scale. Similarly, the highest values of the ﬁrst component all belong to hybrids.

2.1

A Recipe

There is a more-or-less standard recipe for interpreting PCA plots, which goes as follows. To begin with, ﬁnd the ﬁrst two principal components of your data. (I say “two” only because that’s what you can plot; see below.) It’s generally a good idea to standardized all the features ﬁrst, but not strictly necessary. Coordinates Using the arrows, summarize what each component means. For the cars, the ﬁrst component is something like size vs. fuel economy, and the second is something like sporty vs. boxy. Correlations For many datasets, the arrows cluster into groups of highly correlated attributes. Describe these attributes. Also determine the overall level of correlation (given by the R2 value). Here we get groups of arrows like the two MPGs (unsurprising), retail and dealer price (ditto) and the physical dimensions of the car (maybe a bit more interesting). Clusters Clusters indicate a preference for particular combinations of attribute values. Summarize each cluster by its prototypical member. For the cars data, we see a cluster of very similar values for sports-cars, for instance, slightly below the main blob of data. Funnels Funnels are wide at one end and narrow at the other. They happen when one dimension aﬀects the variance of another, orthogonal dimension. Thus, even though the components are uncorrelated (because they are perpendicular) they still aﬀect each other. (They are uncorrelated but not independent.) The cars data has a funnel, showing that small cars are similar in sportiness, while large cars are more varied. Voids Voids are areas inside the range of the data which are unusually unpopulated. A permutation plot is a good way to spot voids. (Randomly permute the data in each column, and see if any new areas become occupied.) For the cars data, there is a void of sporty cars which are very small or very large. This suggests that such cars are undesirable or diﬃcult to make. Projections on to the ﬁrst two or three principal components can be visualized; however they may not be enough to really give a good summary of the data. Usually, to get an R2 of 1, you need to use all p principal components.7

7 The exceptions are when some of your features are linear combinations of the others, so that you don’t really have p diﬀerent features, or when n < p.

8

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-20

-10

0

10

0.1

PC2

-0.1

Cadillac XLR Retail Dealer Jaguar XKR coupe Jaguar XKR convertible Mercedes-BenzMercedes-Benz SLK32 AMG SL500 Porsche 911 Targa Acura NSX Carrera Porsche 911 Carrera 4S Porsche 911S

-0.2

Mercedes-Benz CL600

Mercedes-Benz SL55 AMG Mercedes-Benz SL600

-0.3

Porsche 911 GT2

-0.3

-0.2

-0.1 PC1

0.0

0.1

biplot(cars04.pca,cex=0.4) Figure 1: “Biplot” of the 2004 cars data. The horizontal axis shows projections on to the ﬁrst principal component, the vertical axis the second component. Car names are written at their projections on to the components (using the coordinate scales on the top and the right). Red arrows show the projections of the original features on to the principal components (using the coordinate scales on the bottom and on the left).

9

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Nissan Quest S GMCChevrolet Suburban EnvoyLT Yukon XL 2500 Isuzu Ascender SLE SLT GMC 1500 XUV S and Country LX Chrysler Town Width Mercury GrandQuest SE Ford Ford Freestar GS Crown Victoria Nissan Marquis Ford Expedition 4.6 VictoriaSE CE Ford Crown XLT LS LX Caravan SE Nissan PathfinderGrandGrand Caravan SXT ArmadaToyota Sienna SE Dodge Monterey Dodge MercuryMarquis LS Premium Mercury GrandHonda Sedona XLE Kia Mercury MarquisLXLuxury Ultimate Toyota L Sport Toyota SequoiaVictoria SiennaLX SR5 Odyssey LX LincolnFord CrownUltimateCountry EX Town Chrysler Odyssey DodgeCar Honda Pacifica Intrepid SE ChryslerDurango SLTDodge Concorde Town Signature Pontiac Montana EWB Lincoln Town Car and Chrysler Limited GLLX Oldsmobile Silhouette Chevrolet Astro GMC Safari SLE Lincoln Town CarChrysler Intrepid ES Ultimate Chevrolet LXi Dodge GMC Mercury Marauder ConcordePrix GT1 Yukon 1500 SLE Mercury Sable Impala Pontiac Grand GSCarlo BuickChevrolet TaurusGS LS Park Avenue four-door Mercury Sable four-door Ford Taurus LX Lincoln Navigator Luxury Buick Pontiac Ford Monte SE LeSabreGrand Prix GT2 Custom LS Hummer H2 Chevrolet Impala Custom LX Weight Buick CenturyDuratec Toyota Camry Mercury MonteLS KiaStratus SXT Chevrolet Tahoe LT Chevrolet SableSESPremium Solara SE Ford Rendezvous CXOptima Taurus Carlo SS Buick Buick UltraChrysler Sebring LeSabre Dodge Stratus Buick Park Avenue LT Limited Altima SE Nissan Pontiac Montana Ford Explorer XLT V6 SS Chevrolet Impala Chrysler V6Dodge Volkswagen TouaregSuzuki Verona LXS Mercury Mountaineer LS ChevroletBuickMonteroRegalToyota Camry LE TrailBlazer300M MitsubishiKia Sorento Aztekt LX GLS Malibu HondaHyundai XG350 Maxx Pilot LX Lincoln LS Kia Optima Chevrolet XG350 Chevrolet Venture Chrysler 300MPontiacLuxury LS VUE Alero GX Special Solara Chevrolet Malibu 4Runner V6 LX HondaV6 HyundaiMPVV6 L SE V6 Camry Saturn Hyundai Oldsmobile Mitsubishi Suzuki GSSonata Accord Endeavor Mazda SR5 Edition Touring Buick Hyundai Sonata Accord Cadillac EscaladetToyota Toyota RegalXL-7Honda LX L300EX Buick RainierChrysler Sebring Mazda6 i LX two-door Nissan Maxima SE Saturn Cavalier Lincoln LS MuranoESEXLE V6 Saturn Premium XL NissanChevrolet MalibuSport quad four-door Toyota Avalon V6 Mitsubishi Jeep Chevrolet Cavalier coupe Galant ToyotaNissanV6Ford Mustang two-door Ion1 Camry Solara SLSE V6 Ion2 Camry Pontiac CadillacInfiniti FX35MaximaSLESaturn Ion3 Cavalier Deville HondaSaturnLiberty GLSSunfire 1SA Nissan Accord LXAm GT BMWOldsmobile AleroSuzuki Saturn Grand Lincoln AviatorVolvoAcura Toyota AvalonChevroletSunfire 1SCLS Toyota Prius Ultimate RLToyota AltimaL300-2LSKia Forenza GLS 3.5525i Camry XLE V6Saturnfour-door RL VVT Malibu LTGLS Ion3 S CadillacPontiac SubaruChevrolet Lquad coupe CTS four-doorFe GLS DX 2.0 Subaru Acura Navigation SLSLegacy Spectra Saturn Ion2 Hyundai Mazda Tribute Spectra Santa Hyundai GLS ToyotaVolvo Rodeo XLS Outlander GS Highlander Acura 3.5 MDXVolkswagenPontiac Elantra GSX Mitsubishi Volkswagen Kia LXElantra InfinitiJeepXC90Sport DiamanteHyundaiSpectra GT GT FX45 V8 T6 Chevrolet V6Passat Forenza EXhatch IsuzuChrysler Sebring convertible Honda HyundaiHondaCivic Volvo3.0 XC70 OutbackHonda Corolla CE Cherokee Laredo PassatElantra Lincoln Jaguar Volvo S80MitsubishiKiaDodgeNeon SXT Civic LSDTSS-TypeS80 2.5TLegacyToyotaNeon Civic Civic Dodge Cadillac DevilleGrandSubaruESLimitedLimitedToyotaVibeSE DXHXHybrid Nissan Xterra XE CR-V PontiacMatrix 1.8S Toyota Corolla Toyota Honda Cadillac Infiniti 530i four-door SuzukiNissanHonda EXLE Seville Audi A6Outback FordGT Sentra LX Lexus Subaru Sedan ChryslerInfiniti Accord ElementFord Civic Engine Focus Corolla SportHonda Coupe LX Honda ZTW BMW Honda I352.9 HighwayMPG Lincoln Audi A6 G35G35 G35330 EX V6 Ford Focus LX LS470 Ultimate3.0iX-TypeArcA4 1.8T Sentra V8 A6Sebring3.09-5 2.5 Nissan Lexus GXNissan Pathfinder SEAudiconvertible Focus 1.8 S CityMPG 3.0 Quattro Volkswagen Jetta BMWInfiniti Quattro X3 Saab Avant InfinitiRX 330 S60 2.5 Volvo LexusJaguar300 Acura TSX Volkswagen Cadillac SRX Audi 3.0Acura AWD 4MOTION four-doorZX3 Mercedes-BenzFord Focus TLV6 Chrysler C230 Sport Toyota Land Cruiser V8 Lexus Rover FreelanderSentraAeno ZX5 Jetta GLS Volkswagen Passat Audi SubaruH6 Suzuki2.5 RSGL GLX A4 Nissan SE Focus SE Lexus LX 470 A6 2.7 Turbo GSBMWfour-doorFord CruiserS LandFord OutbackXLSSport V6 Escape325iSuzuki SE-R Subaru BMW3.0 VDCGT Aerio 1.8T BMWSport PT Audi Discovery SEHyundaiSubarutwo-door Limited Aveo Quattro 325xiPT Cruiser JaguarOutback9-3 Arc Forester LX X-Type H-6 Impreza Chevrolet Tiburon Saab Aero convertible Golf Accent Land Jaguar XJ8 SubaruE320Aero four-door Hyundai Rover Mercedes-Benz 9-5 9-5 LPT Aero four-door S60 BMW Chrysler Saab Saab BMW 745Li four-doorMustang S80Premium9-3Volvo V40Kia Rio Accent GT Jaguar S-Type 4.2VolvoC320 T5 C240 Aerio Rio Mercedes-Benz Volkswagen Audi A8 L Quattro Mercedes-BenzE320 3.0 Volvo S40Kia SX manualGL Ford 430 Saab AudiC70 C240 Lexus Luxury Mercedes-Benz 325Ci RWD Hyundai Volvo GT Quattro manual InfinitiFord Mercedes-BenzT6325xi C240 Focus SVT Q45 S AudiMercedes-Benz Sport Deluxe A4 Toyota RAV4 A4 3.0 C70LancerVolkswagen Mercedes-BenzLS M45 BMW3.0 Quattro Ford AWD Celica auto ML500Mitsubishi Eclipse Suzuki Civic Si Toyota Porsche CayenneThunderbirdMitsubishi Eclipse GTSGT GTI Cinco Cylinders A4 325Ci HPTauto Spyder Infiniti AudiMitsubishi SportCross convertible Mercedes-BenzMercedes-Benz 300300manual Beetle Scion xB S430 Volvo C320 SportEvolution IS 350Zauto Honda 745i 545iA4.2 Quattro IS S60Volkswagen GLIBeetle GLS 1.8T Lexus4MOTION Jetta IS 330xi Subaru convertible Land Rover BMW BMWfour-doorPlas Volvo VolkswagenArc New GT GLS convertible Range Volkswagen Passat Nissan 300 9-3 Acura RSX Rover A6 four-door W8 Volkswagen four-door HSE R PT Cruiser 330i BMW X5 4.4i Lexus 3.0Chrysler Impreza Chevrolet Aveo LS Jaguar Vanden AudiLexusBMW330Ci New WRX Saab C320 BMW convertible Audi AudiMercedes-Benz CLK320Vitara LX Toyota Echo two-door auto Mercedes-Benz A4 BMW convertible Toyota Echo two-door manual Lexus GS 3.0Saab 9-3 Suzuki Toyota Echo four-door A4 430Quattro Aero Volkswagen Passat W8 Honda Insight Scion xA Chevrolet Nissan 330Ci Enthusiast Tracker BMW 350Z convertible Mercedes-Benz E500 four-door Mercedes-Benz Corvette Mini Cooper Mercedes-BenzChevrolet E500Subaru Impreza WRX STi S500 Audi TT 1.8 Jaguar S-Type R Jaguar XJR BMW two-door Toyota Chevrolet Corvette BMW M3Z4Audi TT 1.8 2.5i MiniMR2 Spyder convertible convertible Quattro Cooper S Mercedes-Benz Quattro CLK500 Audi S4 Quattro ChryslerHonda S2000 MX-5 Miata Audi S4 Mercedes-Benz G500 Avant convertible TT 3.2Sahara Jeep Wrangler Mazda BMW M3BMW Audi Crossfire convertible 3.0i Mazda MX-5 Mercedes-Benz Z4Porsche Boxstertwo-door Miata LS C32 AMG Lexus SC 430 Horsepower Mercedes-Benz SLK230 Jaguar XK8 coupe Mercedes-Benz CL500 Audi RS 6 Porsche Boxster S Jaguar XK8 convertible

0.0

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Wheelbase Length

How many principal components you should use depends on your data, and how big an R2 you need. In some ﬁelds, you can get better than 80% of the variance described with just two or three components. A sometimes-useful device is to plot 1 − R2 versus the number of components, and keep extending the curve it until it ﬂattens out.

3

PCA Cautions

Trying to guess at what the components might mean is a good idea, but like many god ideas it’s easy to go overboard. Speciﬁcally, once you attach an idea in your mind to a component, and especially once you attach a name to it, it’s very easy to forget that those are names and ideas you made up; to reify them, as you might reify clusters. Sometimes the components actually do measure real variables, but sometimes they just reﬂect patterns of covariance which have many diﬀerent causes. If I did a PCA of the same features but for, say, 2007 cars, I might well get a similar ﬁrst component, but the second component would probably be rather diﬀerent, since SUVs are now common but don’t really ﬁt along the sports car/mini-van axis. A more important example comes from population genetics. Starting in the late 1960s, L. L. Cavalli-Sforza and collaborators began a huge project of mapping human genetic variation — of determining the frequencies of diﬀerent genes in diﬀerent populations throughout the world. (Cavalli-Sforza et al. (1994) is the main summary; Cavalli-Sforza has also written several excellent popularizations.) For each point in space, there are a very large number of features, which are the frequencies of the various genes among the people living there. Plotted over space, this gives a map of that gene’s frequency. What they noticed (unsurprisingly) is that many genes had similar, but not identical, maps. This led them to use PCA, reducing the huge number of features (genes) to a few components. Results look like Figure 2. They interpreted these components, very reasonably, as signs of large population movements. The ﬁrst principal component for Europe and the Near East, for example, was supposed to show the expansion of agriculture out of the Fertile Crescent. The third, centered in steppes just north of the Caucasus, was supposed to reﬂect the expansion of Indo-European speakers towards the end of the Bronze Age. Similar stories were told of other components elsewhere. Unfortunately, as Novembre and Stephens (2008) showed, spatial patterns like this are what one should expect to get when doing PCA of any kind of spatial data with local correlations, because that essentially amounts to taking a Fourier transform, and picking out the low-frequency components.8 They simulated genetic diﬀusion processes, without any migration or population expansion, and

8 Remember that PCA re-writes the original vectors as a weighted sum of new, orthogonal vectors, just as Fourier transforms do. When there is a lot of spatial correlation, values at nearby points are similar, so the low-frequency modes will have a lot of amplitude, i.e., carry a lot of the variance. So ﬁrst principal components will tend to be similar to the low-frequency Fourier modes.

10

got results that looked very like the real maps (Figure 3). This doesn’t mean that the stories of the maps must be wrong, but it does undercut the principal components as evidence for those stories.

References

Boas, Mary L. (1983). Mathematical Methods in the Physical Sciences. New York: Wiley, 2nd edn. Cavalli-Sforza, L. L., P. Menozzi and A. Piazza (1994). The History and Geography of Human Genes. Princeton: Princeton University Press. Klein, Dan (2001). “Lagrange Multipliers without Permanent Scarring.” Online tutorial. URL http://dbpubs.stanford.edu:8091/~klein/ lagrange-multipliers.pdf. Novembre, John and Matthew Stephens (2008). “Interpreting principal component analyses of spatial population genetic variation.” Nature Genetics, 40: 646–649. doi:10.1038/ng.139.

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Figure 2: Principal components of genetic variation in the old world, according to Cavalli-Sforza et al. (1994), as re-drawn by Novembre and Stephens (2008).

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Figure 3: How the PCA patterns can arise as numerical artifacts (far left column) or through simple genetic diﬀusion (next column). From Novembre and Stephens (2008).

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