I'm performing hierarchical cluster analysis using Ward's method on a dataset containing 1000 observations and 37 variables (all are 5-point likert-scales).
First, I ran the analysis in SPSS via
CLUSTER Var01 to Var37
/METHOD WARD
/MEASURE=SEUCLID
/ID=ID
/PRINT CLUSTER(2,10) SCHEDULE
/PLOT DENDROGRAM
/SAVE CLUSTER(2,10).
FREQUENCIES CLU2_1.
I additionaly performed the analysis in R:
datA <- subset(dat, select = Var01:Var37)
dist <- dist(datA, method = "euclidean")
hc <- hclust(d = dist, method = "ward.D2")
table(cutree(hc, k = 2))
The resulting cluster sizes are:
1 2
SPSS 712 288
R 610 390
These results are obviously confusing to me, as they differ substentially (which becomes highly visible when observing the dendrograms; also applies for the 3-10 clusters solutions). "ward.D2" takes into account the squared distance, if I'm not mistaken, so I included the simple distance matrix here. However, I tried several (combinations) of distance and clustering methods, e.g. EUCLID instead of SEUCLID, squaring the distance matrix in R, applying "ward.D" method,.... I also looked at the distance matrices generated by SPSS and R, which are identical (when applying the same method). Ultimately, I excluded duplicate cases (N=29) from my data, guessing that those might have caused differences when being allocated (randomly) at a certain point. All this did not result in matching outputs in R and SPSS.
I tried running the analysis with the agnes() function from the cluster package, which resulted in - again - different results compared to SPSS and even hclust() (But that's a topic for another post, I guess).
Are the underlying clustering procedures that different between the programs/packages? Or did I overlook a crucial detail? Is there a "correct" procedure that replicates the results yielded in SPSS?
If the distance matrices are identical and the merging methods are identical, the only thing that should create different outcomes is having tied distances handled differently in two algorithms. Tied distances might be present with the original full distance matrix, or might occur during the joining process. If one program searches the matrix and finds two or more distances tied at the minimum value at that step, and it selects the first one, while another program selects the last one, or one or both select one at random from among the ties, different results could occur.
I'd suggest starting with a small example with some data with randomness added to values to make tied distances unlikely and see if the two programs produce matching results on those data. If not, there's a deeper problem. If so, then tie handling might be the issue.
Related
I am trying to carry out hierarchical cluster analysis (based on Ward's method) on a large dataset (thousands of records and 13 variables) representing multi-species observations of marine predators, to identify possible significant clusters in species composition.
Each record has date, time etc and presence/absence data (0 / 1) for each species.
I attempted hierarchical clustering with the function pvclust. I transposed the data (pvclust works on transposed tables), then I ran pvclust on the data selecting Jacquard distances (“binary” in R) as a distance measure (suitable for species pres/abs data) and Ward’s method (“ward.D2”). I used “parallel = TRUE” to reduce computation time. However, using a default of nboots= 1000, my computer was not able to finish the computation in hours and finally I got ann error, so I tried with lower nboots (100).
I cannot provide my dataset here, and I do not think it makes sense to provide a small test dataset, as one of the main issues here seems to be the size itself of the dataset. However, I am providing the lines of code I used for the transposition, clustering and plotting:
tdata <- t(data)
cluster <- pvclust(tdata, method.hclust="ward.D2", method.dist="binary",
nboot=100, parallel=TRUE)
plot(cluster, labels=FALSE)
This is the dendrogram I obtained (never mind the confusion at the lower levels due to overlap of branches).
As you can see, the p-values for the higher ramifications of the dendrogram all seem to be 0.
Now, I understand that my data may not be perfect, but I still think there is something wrong with the method I am using, as I would not expect all these values to be zero even with very low significance in the clusters.
So my questions would be
is there anything I got wrong in the pvclust function itself?
may my low nboots (due to “weak” computer) be a reason for the non-significance of my results?
are there other functions in R I could try for hierarchical clustering that also deliver p-values?
Thanks in advance!
.............
I have tried to run the same code on a subset of 500 records with nboots = 1000. This worked in a reasonable computation time, but the output is still not very satisfying - see dendrogram2 .dendrogram obtained for a SUBSET of 500 records and nboots=1000
I would like to use R to perform hierarchical clustering with two groups of variables describing the same samples. One group is microarray gene expression data (for specific genes) that have been normalized and batch effect corrected. The other group also has some quantitative clinical parameters that describe the same samples. However, these clinical variables have not been normalized or subjected to any kind of transformation(i.e. raw continuous values).
For example, one variable of these could have range of values from 2 to 35, whereas another from 0.1 to 0.9, etc.
Thus, as my ultimate goal in to implement hierarchical clustering and use both groups simultaneously (merged in a matrix/dataframe), in order to inspect which of these clinical variables cluster with specific genes, etc:
1) Is an initial transformation in the group of the clinical variables necessary before merging with the genes and perform the clustering ? For example: log2 transformation, which has also been done to part of my gene expression data !!
2) Or, a row scaling (that is the total features in the input data) would take into account this discrepancy ?
3) For a similar analysis/approach, like constructing a correlation plot of the above total variables, would a simple scaling be sufficient?
Without having seen your gene expression data, I can only provide you some general suggestions based on your description, in the context of the 3 questions you asked:
1) You should definitely check the distribution of each group. In R, you may use one or more of the following function to visualize the distribution:
hist(expression_data) ##histogram
plot(density(expression_data)) ##density plot; alternative to histogram
qqnorm(expression_data); qqline(expression_data) #QQ plot
Since my understanding is that one of your expression data group is log2 transformed, that particular group should have a normal distribution (i.e. a bell curve shape in the histogram and a straight line in the QQ plot). Whether to transform the group that has not yet been transformed will depend on what you want to do with the data. For instance, if you want to use a t-test to compare the two groups, then you definitely need a transformation, as there is a normality assumption associated with a t-test. With regard to hierarchical clustering, if you decide to use both groups in a single clustering analysis, then why would you ever keep one transformed and the other not?
2) Scaling by features is a reasonable approach. Here is a clustering lecture from a Utah State Univ. stats course, with an example. scale=TRUE is an option for you if you decide to use heatmap function in R.
3) I don't think there is a definitive answer to your third question. It has to depend on how many available features you have and what analyses you will be doing downstream. Similar to question 1, I would argue that simple scaling may be sufficient for visualizing your data by hierarchical clustering. However, do keep in mind that, say you decide to perform a linear model (which is very common with microarray gene expression data), you might want to consider more sophisticated data scaling.
I am clustering timeseries data using appropriate distance measures and clustering algorithms for longitudinal data. My goal is to validate the optimal number of clusters for this dataset, through cluster result statistics. I read a number of articles and posts on stackoverflow on this subject, particularly: Determining the Optimal Number of Clusters. Visual inspection is only possible on a subset of my data; I cannot rely on it to be representative of my whole dataset since I am dealing with big data.
My approach is the following:
1. I cluster several times using different numbers of clusters and calculate the cluster statistics for each of these options
2. I calculate the cluster statistic metrics using FPC's cluster.stats R package: Cluster.Stats from FPC Cran Package. I plot these and decide for each metric which is the best cluster number (see my code below).
My problem is that these metrics each evaluate a different aspect of the clustering "goodness", and the best number of clusters for one metric may not coincide with the best number of clusters of a different metric. For example, Dunn's index may point towards using 3 clusters, while the within-sum of squares may indicate that 75 clusters is a better choice.
I understand the basics: that distances between points within a cluster should be small, that clusters should have a good separation from each other, that the sum of squares should be minimized, that observations which are in different clusters should have a large dissimilarity / different clusters should ideally have a strong dissimilarity. However, I do not know which of these metrics is most important to consider in evaluating cluster quality.
How do I approach this problem, keeping in mind the nature of my data (timeseries) and the goal to cluster identical series / series with strongly similar pattern regions together?
Am I approaching the clustering problem the right way, or am I missing a crucial step? Or am I misunderstanding how to use these statistics?
Here is how I am deciding the best number of clusters using the statistics:
cs_metrics is my dataframe which contains the statistics.
Average.within.best <- cs_metrics$cluster.number[which.min(cs_metrics$average.within)]
Average.between.best <- cs_metrics$cluster.number[which.max(cs_metrics$average.between)]
Avg.silwidth.best <- cs_metrics$cluster.number[which.max(cs_metrics$avg.silwidth)]
Calinsky.best <- cs_metrics$cluster.number[which.max(cs_metrics$ch)]
Dunn.best <- cs_metrics$cluster.number[which.max(cs_metrics$dunn)]
Dunn2.best <- cs_metrics$cluster.number[which.max(cs_metrics$dunn2)]
Entropy.best <- cs_metrics$cluster.number[which.min(cs_metrics$entropy)]
Pearsongamma.best <- cs_metrics$cluster.number[which.max(cs_metrics$pearsongamma)]
Within.SS.best <- cs_metrics$cluster.number[which.min(cs_metrics$within.cluster.ss)]
Here is the result:
Here are the plots that compare the cluster statistics for the different numbers of clusters:
I have a matrix of 62 columns and 181408 rows that I am going to be clustering using k-means. What I would ideally like is a method of identifying what the optimum number of clusters should be. I have tried implementing the gap statistic technique using clusGap from the cluster package (reproducible code below), but this produces several error messages relating to the size of the vector (122 GB) and memory.limitproblems in Windows and a "Error in dist(xs) : negative length vectors are not allowed" in OS X. Does anyone has any suggestions on techniques that will work in determining optimum number of clusters with a large dataset? Or, alternatively, how to make my code function (and does not take several days to complete)? Thanks.
library(cluster)
inputdata<-matrix(rexp(11247296, rate=.1), ncol=62)
clustergap <- clusGap(inputdata, FUN=kmeans, K.max=12, B=10)
At 62 dimensions, the result will likely be meaningless due to the curse of dimensionality.
k-means does a minimum SSQ assignment, which technically equals minimizing the squared Euclidean distances. However, Euclidean distance is known to not work well for high dimensional data.
If you don't know the numbers of the clusters k to provide as parameter to k-means so there are three ways to find it automaticaly:
G-means algortithm: it discovers the number of clusters automatically using a statistical test to decide whether to split a k-means center into two. This algorithm takes a hierarchical approach to detect the number of clusters, based on a statistical test for the hypothesis that a subset of data follows a Gaussian distribution (continuous function which approximates the exact binomial distribution of events), and if not it splits the cluster. It starts with a small number of centers, say one cluster only (k=1), then the algorithm splits it into two centers (k=2) and splits each of these two centers again (k=4), having four centers in total. If G-means does not accept these four centers then the answer is the previous step: two centers in this case (k=2). This is the number of clusters your dataset will be divided into. G-means is very useful when you do not have an estimation of the number of clusters you will get after grouping your instances. Notice that an inconvenient choice for the "k" parameter might give you wrong results. The parallel version of g-means is called p-means. G-means sources:
source 1
source 2
source 3
x-means: a new algorithm that efficiently, searches the space of cluster locations and number of clusters to optimize the Bayesian Information Criterion (BIC) or the Akaike Information Criterion (AIC) measure. This version of k-means finds the number k and also accelerates k-means.
Online k-means or Streaming k-means: it permits to execute k-means by scanning the whole data once and it finds automaticaly the optimal number of k. Spark implements it.
This is from RBloggers.
https://www.r-bloggers.com/k-means-clustering-from-r-in-action/
You could do the following:
data(wine, package="rattle")
head(wine)
df <- scale(wine[-1])
wssplot <- function(data, nc=15, seed=1234){
wss <- (nrow(data)-1)*sum(apply(data,2,var))
for (i in 2:nc){
set.seed(seed)
wss[i] <- sum(kmeans(data, centers=i)$withinss)}
plot(1:nc, wss, type="b", xlab="Number of Clusters",
ylab="Within groups sum of squares")}
wssplot(df)
this will create a plot like this.
From this you can choose the value of k to be either 3 or 4. i.e
there is a clear fall in 'within groups sum of squares' when moving from 1 to 3 clusters. After three clusters, this decrease drops off, suggesting that a 3-cluster solution may be a good fit to the data.
But like Anony-Mouse pointed out, the curse of dimensionality affects due to the fact that euclidean distance being used in k means.
I hope this answer helps you to a certain extent.
I need to run clustering on the correlations of data row vectors, that is, instead of using individual variables as clustering predictor variables, I intend to use the correlations between the vector of variables between data rows.
Is there a function in R that does vector-based clustering. If not and I need to do it manually, what is the right data format to feed in a function such as cmeans or kmeans?
Say, I have m variables and n data rows, the m variables constitute one vector for each data row. so I have a n X n matrix for correlation or cosine. Can this matrix be plugged in the clustering function directly or certain processing is required?
Many thanks.
You can transform your correlation matrix into a dissimilarity matrix,
for instance 1-cor(x) (or 2-cor(x) or 1-abs(cor(x))).
# Sample data
n <- 200
k <- 10
x <- matrix( rnorm(n*k), nr=k )
x <- x * row(x) # 10 dimensions, with less information in some of them
# Clustering
library(cluster)
r <- pam(1-cor(x), diss=TRUE, k=5)
# Check the results
plot(prcomp(t(x))$x[,1:2], col=r$clustering, pch=16, cex=3)
R clustering is often a bit limited. This is a design limitation of R, since it heavily relies on low-level C code for performance. The fast kmeans implementation included with R is an example of such a low-level code, that in turn is tied to using Euclidean distance.
There are a dozen of extensions and alternatives available in the community around R. There are PAM, CLARA and CLARANS for example. They aren't exactly k-means, but closely related. There should be a "spherical k-means" somewhere, that is sensible for cosine distance. There is the whole family of hierarchical clusterings (which scale rather badly - usually O(n^3), with O(n^2) in a few exceptions - but are very easy to understand conceptually).
If you want to explore some more clustering options, have a look at ELKI, it should allow clustering (with various methods, including k-means) by correlation based distances (and it also includes such distance functions). It's not R, though, but Java. So if you are bound to using R, it won't work for you.