From 3d82da762fc984642c6b6a659625c2f4c62a0f0f Mon Sep 17 00:00:00 2001 From: sbeck Date: Thu, 6 Sep 2018 15:46:44 +0200 Subject: [PATCH 1/5] Delete remnants of earlier package version --- vignettes/Using-BimodalR-on-real-data.Rmd | 121 ---------------------- 1 file changed, 121 deletions(-) delete mode 100644 vignettes/Using-BimodalR-on-real-data.Rmd diff --git a/vignettes/Using-BimodalR-on-real-data.Rmd b/vignettes/Using-BimodalR-on-real-data.Rmd deleted file mode 100644 index e7a6ca5..0000000 --- a/vignettes/Using-BimodalR-on-real-data.Rmd +++ /dev/null @@ -1,121 +0,0 @@ ---- -title: "Using BimodalR on real data" -author: "Svenja K. Beck" -date: "`r Sys.Date()`" -output: rmarkdown::html_vignette -vignette: > - %\VignetteIndexEntry{Vignette Title} - %\VignetteEngine{knitr::rmarkdown} - %\VignetteEncoding{UTF-8} ---- - -# Introduction -Welcome to bimodalR! bimodalR is an R package for the simulation of -multimodal gene expression data, for evaluating different algorithms -detecting multimodality and for detecting bimodality or multimodality -in data sets. -This vignette gives an overview to bimodalR's usage on real data. For an overview and introduction to bimodalR's functionalities, use the other vignette. -It was written in R Markdown, using the knitr package for production. -See help(package="bimodalR") for further details (and references provided by citation("bimodalR").) - -# Installation -To install the most recent development version from Github use: (not possible yet) - -```{r install-github, eval = FALSE} -# biocLite("loosolab/bimodalR", dependencies = TRUE,build_vignettes = TRUE) -``` - -# Quickstart - -1. Import your data -1. Clean up your data - 1. Log-transform your data - 1. Exclude 0-sum rows - 1. Sort into groups - -**Processing single groups:** - -1. Collect data as data.frame -1. Exlude 0-sum rows -1. Filter your genes (with Silverman Test's for unimodality) -1. Use algorithm on data to find potential multimodal genes - -## Import your data - -Import your data with -```{r loadData} -#load(file="") #add path to your Rdata object -``` -or create your own simulated data with 'bimodalR' - -## Clean up your data - -**Log-transform your data** - -**Exclude 0-sum rows** - -**Sort into groups** - -```{r loadData-2} -#load(file="") #add path to your Rdata object -``` - -## Processing single groups - -###Collect data as data.frame - -###Exlude 0-sum rows - -###Filter your genes (with Silverman Test's for unimodality) - -###Use algorithm on data to find potential multimodal genes - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - From 7cf36c726b0cdca65b61a580ed902d2f2b2128c0 Mon Sep 17 00:00:00 2001 From: sbeck Date: Thu, 6 Sep 2018 15:47:21 +0200 Subject: [PATCH 2/5] Delete remnants of earlier package version --- vignettes/bimodalR.Rmd | 775 ----------------------------------------- 1 file changed, 775 deletions(-) delete mode 100644 vignettes/bimodalR.Rmd diff --git a/vignettes/bimodalR.Rmd b/vignettes/bimodalR.Rmd deleted file mode 100644 index 4814219..0000000 --- a/vignettes/bimodalR.Rmd +++ /dev/null @@ -1,775 +0,0 @@ ---- -title: "An introduction to the bimodalR package" -author: "Svenja Kristina Beck" -date: "`r Sys.Date()`" -output: rmarkdown::html_vignette -#output: pdf_document -vignette: > - %\VignetteIndexEntry{An introduction to the bimodalR package} - %\VignetteEngine{knitr::rmarkdown} - \usepackage[utf8]{inputenc} ---- - - - - - - - - - - - - - - -# Introduction -Welcome to bimodalR! bimodalR is an R package for the simulation of -multimodal gene expression data, for evaluating different algorithms -detecting multimodality and for detecting bimodality or multimodality -in data sets. -This vignette gives an overview and introduction to bimodalR's functionalities. -It was written in R Markdown, using the knitr package for production. -See help(package="bimodalR") for further details (and references provided by citation("bimodalR").) - -# Installation -To install the most recent development version from Github use: (not possible yet) - -```{r install-github, eval = FALSE} -# biocLite("loosolab/bimodalR", dependencies = TRUE,build_vignettes = TRUE) -``` - -# Quickstart - -Assuming you want to simulate gene expression data from scratch -there are two simple steps to creating a simulated data set with bimodalR. -Here is an example: - -```{r quickstart} -# Load package -library(bimodalR) - -# Create parameter object -params <- newParams() - -# Simulate data and generating the validationData behind it -simulation <- simulateExpression(params = params) -validationData <- simulation$validationData -expression <- simulation$expressionData - -``` - -These steps will be explained in detail in the following sections but briefly -the first step generates a Params object containing the parameters for -the simulation. The second step takes those parameters and simulates a new data set -containing the simulated gene expressions. - -# Getting started - -## The general background -When observing gene expression data, mostly 3 different scenarios can be observed: - - 1. a unimodal distribution of the gene expression - 2. a multimodal (often bimodal) distribution of the gene expression, - where lesser and greater expression are observed - 3. a multimodal (often bimodal) distribution of the gene expression, - where a non-existent expression (0, or nearly 0) - and higher expressions are observed - -For our simulation the first scenario is generated with a Gaussian distribution. -The second scenario is generated with multiple Gaussian distributions. -The third scenario is generated with a Gamma distribution and multiple Gaussian distributions. - -Examples for bimodal gene expression: - -* The gene expression of Plexin-B1 is bimodal in ErbB-2 over-expressing cells - -## Parameters -The parameters required for the gene expression simulation are briefly described here: - -* **Global parameters** - * `nGenes` - A list containing the numbers of genes to simulate for each scenario and modality. - * `nPatients` - The number of patients to simulate and - how many columns the simulated gene expression should have per gene. - * `seed` - Seed to use for generating random numbers. -* **Distribution parameters** - * `means` - A list containing the parameter range for the mean for each scenario and modality. - * `foldChanges` - A list containing the parameter range for the foldChanges between distributions for multimodal genes. Has to be one less than the modality that is simulated. - * `sd` - Parameters for generating the standard deviations via an Inverse Gaussian distribution - * `gamma` - Shape and rate parameter for generating the gamma distributions. - * `proportions` - Parameters for the allowed proportions of multimodal distributions. - -# The `Params` Object -All the parameters for the simulation of gene expression data -are stored in a `Params` object. -Let's create a new one and see what it looks like. - -```{r Params} -params <- newParams() -params -``` - -As well as telling us what type of object we have ("An object of class -`Params`") and showing us the values of the parameters -this output gives us some extra information. -We can see which parameters have been changed from their -default values (those in ALL CAPS). - -## `Params` object explained & Template -The names "1","2","3",... stand for the modality of the scenario. If you want to simulate gene expression with a modality > 3, it is very helpful to use the following template: - -```{r params-Template} -#template for highest modality >= 3 -params <- newParams( - nGenes=list( - "1"=c(300), - "2"=list(gauss = 150, gamma = 150), - "3"=list(gauss = 150, gamma = 150)#add more rows - ), - means=list( - "1"= c(2, 4), - "2"= c(2, 4), - "3"= c(2, 4) - ), - foldChanges = list( - "1"=NA, - "2"= list(gauss = c(2, 4), gamma = c(2, 4)), - "3"= list(gauss = list(c(2, 4), c(2, 4)), gamma = list(c(2, 4), c(2, 4))) - ), - sd = list( - "mu" = 0.61, - "lambda" = 2.21 - ), - gamma = list( - shape =2, - rate = 2 - ), - proportions = c(10,20,30,40,50,60,70,80,90), - nPatients = c(200) - ) -``` -CAUTION: if you want to simulate only certain modalities (e.g. 2,4), you have to use blanks for the others: -```{r params-TemplateOnlyCertainModailities} -params <- newParams( - nGenes=list( - "1"=c(0), - "2"=list(gauss = 10, gamma = 10), - "3"=list(gauss = 0, gamma = 0), - "4"=list(gauss = 10, gamma = 10) - ), - means=list( - "1"= 0, - "2"= c(2, 4), - "3"= 0, - "4"=c(2,4) - ), - foldChanges = list( - "1"=NA, - "2"= list(gauss = c(2, 4), gamma = c(2, 4)), - "3"= NA, - "4"= list(gauss = list(c(2, 4),c(2,4),c(2,4)), gamma = list(c(2, 4),c(2,4),c(2,4))) - ), - sd = list( - "mu" = 0.61, - "lambda" = 2.21 - ), - gamma = list( - shape =2, - rate = 2 - ), - proportions = c(10,20,30,40,50,60,70,80,90), - nPatients = c(200) - ) -``` - -## Getting and setting -If we want to look at a particular parameter, for example the number of genes to -simulate, we can extract it using the `getParam` function: - -```{r getParam} -getParam(params, "nGenes") -``` - -Alternatively, to give a parameter a new value we can use the `setParam` -function: - -```{r setParam} -params <- setParam(params, "nGenes", list("1" = 100,"2"=list("gauss"=150,"gamma"=200))) -getParam(params, "nGenes") -``` - -If we want to extract multiple parameters (as a list) or set multiple parameters -we can use the `getParams` or `setParams` functions: - -```{r getParams-setParams} -# Set multiple parameters at once (using a list) -params <- setParams(params, update = list("nGenes" = list("1" = 100,"2"=list("gauss"=150,"gamma"=200)), "nPatients" = 300)) -# Extract multiple parameters as a list -getParams(params, c("nGenes", "gamma")) -# Set multiple parameters at once (using additional arguments) -params <- setParams(params, "nGenes" = list("1" = 100,"2"=list("gauss"=150,"gamma"=200)), "nPatients" = 300) -params -``` - -The parameters which have changed are now shown in ALL CAPS to indicate that they have -been changed from the default. - -We can also set parameters directly when we call `newParams`: - -```{r newParams-set} -# # A basic example for simulating unimodal, bimodal and trimodal distributions -params <- newParams( -nGenes=list("1"=c(300),"2"=list(gauss = 150, gamma = 150),"3"=list(gauss = 150, gamma = 150)), -means=list("1"= c(2, 4),"2"= c(2, 4),"3"= c(2, 4)), -foldChanges = list("1"=NA,"2"= list(gauss = c(2, 4), gamma = c(2, 4)), -"3"= list(gauss = list(c(2, 4), c(2, 4)), gamma = list(c(2, 4), c(2, 4))))) -params -``` - -For changing the parameters, please consider the following table. -*Type* shows with which type the slot has to be filled, -*Usage* shows further information for the usage of the values, -*Default values* describes the default values used to generate a `Params` -object. -```{r params-table, eval=FALSE} - Type Usage Default values -nGenes list values with unimodal,bimodal(gauss,gamma),... 700, list(gauss = 150, gamma = 150) -means list values with unimodal,bimodal(gauss),... c(2, 4), c(2, 4) -foldChanges list values with unimodal,bimodal(gauss,gamma),... c(2, 4), list(gauss = c(2, 4), gamma = c(3, 5)) -sd list use values as ยต,lambda 0.61, 2.21 -gamma list use values as shape,rate 2, 2 -proportions vector pick random value from vector c(10,20,30,40,50,60,70,80,90) -nPatients numeric - 100 -seed numeric - sample(1:1e6,1) - -``` - - -# Workflow -![Workflow to simulate gene expression and evaluate which algorithm works best](workflow_small.png) - -# The gene expression simulation -Now that we looked at the Params Objects and saw which parameters it contains, -let's look at how bimodalR simulates gene expression data. - -The core of the simulation is the validationData, which is created in the simulation -process with the parameters from the created Params object. -As the result of the simulation process, the simulated gene expression matrix -is returned with the validationData in a list object. - -The simulation of a gene expression data set requires the parameters (which are -stored in the Params object) and the validationData behind the simulation (which was -not created yet). -The Params object was already created and if needed, default values were -changed. The validationData is automatically created when the simulate() command is -executed. - -## validationData -The structure of the validationData is the following: - - * each simulated gene has its own entry in the validationData and can be accessed with validationData$[GeneName] - * each entry contains the following informations: - * modus - modality of this gene shown as a number (1 = unimodal, 2 = bimodal, ...) - * scenario - scenario of this gene, either ("unimodal-gaussian","multimodal-gaussian" or "multimodal-gamma+gaussian") - * means - means of this gene - * foldChanges - foldChanges between the means (NA for unimodal genes) - * sds - standard deviation of each mean - * proportions - proportions of the different distributions - * sizes - sizes of the different groups - * groups - patientNames are listed in the corresponding group - -To generate the validationData, a `Params` object is needed. The parameters from this -object are used for generating the validationData by randomizing values starting with a -generated `seed`. This is done by drawing values from the `Params` object. -Mean values are generated from a span of values, standard -deviations are generated by using an inversed Gaussian distribution [LaplacesDemon].That is, -because over a large data set a inverseGaussian-like distribution of all -standard deviations was noticed. - -Because of those needed parameters the validationData looks for example like that: -```{r validationData-example,eval=FALSE} -validationData$Gene0001 -$modus -[1] 1 - -$scenario -[1] "unimodal-gaussian" - -$means -[1] 2.173944 - -$foldChanges -[1] NA - -$sds -[1] 0.4449741 - -$proportions -[1] 100 - -$sizes -[1] 200 - -$groups -$groups[[1]] - [1] "Patient1" "Patient2" "Patient3" "Patient4" "Patient5" "Patient6" - [7] "Patient7" "Patient8" "Patient9" "Patient10" "Patient11" "Patient12" - [13] "Patient13" "Patient14" "Patient15" "Patient16" "Patient17" "Patient18" - [19] "Patient19" "Patient20" "Patient21" "Patient22" "Patient23" "Patient24" - [25] "Patient25" "Patient26" "Patient27" "Patient28" "Patient29" "Patient30" - [31] "Patient31" "Patient32" "Patient33" "Patient34" "Patient35" "Patient36" - [37] "Patient37" "Patient38" "Patient39" "Patient40" "Patient41" "Patient42" - [43] "Patient43" "Patient44" "Patient45" "Patient46" "Patient47" "Patient48" - [49] "Patient49" "Patient50" "Patient51" "Patient52" "Patient53" "Patient54" - [55] "Patient55" "Patient56" "Patient57" "Patient58" "Patient59" "Patient60" - [61] "Patient61" "Patient62" "Patient63" "Patient64" "Patient65" "Patient66" - [67] "Patient67" "Patient68" "Patient69" "Patient70" "Patient71" "Patient72" - [73] "Patient73" "Patient74" "Patient75" "Patient76" "Patient77" "Patient78" - [79] "Patient79" "Patient80" "Patient81" "Patient82" "Patient83" "Patient84" - [85] "Patient85" "Patient86" "Patient87" "Patient88" "Patient89" "Patient90" - [91] "Patient91" "Patient92" "Patient93" "Patient94" "Patient95" "Patient96" - [97] "Patient97" "Patient98" "Patient99" "Patient100" "Patient101" "Patient102" -[103] "Patient103" "Patient104" "Patient105" "Patient106" "Patient107" "Patient108" -[109] "Patient109" "Patient110" "Patient111" "Patient112" "Patient113" "Patient114" -[115] "Patient115" "Patient116" "Patient117" "Patient118" "Patient119" "Patient120" -[121] "Patient121" "Patient122" "Patient123" "Patient124" "Patient125" "Patient126" -[127] "Patient127" "Patient128" "Patient129" "Patient130" "Patient131" "Patient132" -[133] "Patient133" "Patient134" "Patient135" "Patient136" "Patient137" "Patient138" -[139] "Patient139" "Patient140" "Patient141" "Patient142" "Patient143" "Patient144" -[145] "Patient145" "Patient146" "Patient147" "Patient148" "Patient149" "Patient150" -[151] "Patient151" "Patient152" "Patient153" "Patient154" "Patient155" "Patient156" -[157] "Patient157" "Patient158" "Patient159" "Patient160" "Patient161" "Patient162" -[163] "Patient163" "Patient164" "Patient165" "Patient166" "Patient167" "Patient168" -[169] "Patient169" "Patient170" "Patient171" "Patient172" "Patient173" "Patient174" -[175] "Patient175" "Patient176" "Patient177" "Patient178" "Patient179" "Patient180" -[181] "Patient181" "Patient182" "Patient183" "Patient184" "Patient185" "Patient186" -[187] "Patient187" "Patient188" "Patient189" "Patient190" "Patient191" "Patient192" -[193] "Patient193" "Patient194" "Patient195" "Patient196" "Patient197" "Patient198" -[199] "Patient199" "Patient200" -``` - -To understand why all those parameters are needed, it is essential to -understand how the validationData is used for the simulation of the gene expression. - -## Simulation -With the validationData the gene expression matrix is simulated. -For each gene (each entry of the validationData) the parameters in the validationData are used for -simulating the gene expression. -How many columns the gene expression matrix will have depends on the number of -patients. Per patient one gene expression is simulated. -If a negative value was simulated, it is changed to be 0 in the simulation process, -as normally no negative gene expressions can be observed. -How the gene expression is simulated depends on the modus. - -The "modus" is the number of occurring distributions within one gene. - -###Modus "1" - Unimodal gaussian distribution -Gene expression for the unimodal gaussian distribution (modus "1") is -simulated from the mean and the standard deviation taken from the -validation data for this gene. The Gaussian distribution is calculated -with [rnorm]. The number of values that are simulated for each distribution -equals the number of Patients {"nPatients"}. - -All other modi consist of two different scenarios: -In the "gauss" scenario all occurring distributions are Gaussian distributions -and calculated with [rnorm]. -In the "gamma" scenario the first occuring distribution is a Gamma distribution -and is calculated with [rgamma]. -All other distributions are gaussian distributions and are calculated with [rnorm]. - -###Modus "2" or higher - Bimodal distributions or higher modalities - -Gene expressions of the multimodal genes are simulated automatically for each -distribution. - -####Scenario "gauss" -The different gaussian distributions are simulated with the corresponding mean -and a standard deviation and number of values taken from the validation data -for this gene. - -####Scenario "gamma" -The gamma distribution is simulated with the gamma shape and rate values from -the params object. The other gaussian distributions are simulated with the values -from the validation data. - -###Exemplary Gene Expression Matrix -After using the `simulateExpression()` command, the gene expression matrix looks like -this: -```{r expression-sample, eval=FALSE} - Patient0001 Patient0002 Patient0003 Patient0004 Patient0005 Patient0006 Patient0007 -Gene0001 3.9674492 2.80396473 3.78980664 4.095237721 4.00587345 3.60867245 4.11567495 -Gene0002 4.1045561 2.26303081 3.75889335 3.522737760 3.02592372 4.57802545 3.12049260 -Gene0003 2.4582632 2.22295497 3.17911283 2.947560965 2.74938887 2.13212747 2.37177796 -Gene0004 5.9032577 5.95497476 4.75760279 5.161985499 3.70910216 4.11950180 3.58240309 -Gene0005 3.7431061 3.68041039 3.62509463 3.740929320 3.66194851 3.64731856 3.69041368 -Gene0006 3.0784338 1.79963109 2.16929818 1.160848158 3.49503635 2.82339493 3.28019391 -Gene0007 0.7993267 2.21868266 2.62367680 0.152856110 1.58145211 2.08062664 2.38610452 -Gene0008 2.0018416 2.22588333 2.90464907 3.049822819 2.28450055 3.04354666 3.61796463 -Gene0009 2.2986108 2.08720943 2.02138626 2.407369792 2.00220259 2.20031061 2.13336985 -Gene0010 2.1793609 2.85387502 2.23943177 2.423610586 2.35072765 2.31400934 2.58579871 - -``` - -## Executing the simulation -As the `Params`object can be generated before starting the -simulation, the `simulateExpression()` command can be used in two different ways: - 1. with a created params object (recommended) - 2. without a created params object (not recommended) - -The validationData is automatically generated when using the `simulateExpression()` command. -The `simulateExpression()` command returns a list object, which contains the created -validationData and the simulated expressionData. - -##Simulating the gene expression - -### 1. With a created params object(recommended) -It is recommended to create a `Params` object before using the `simulateExpression()` -command, because then you can change the parameters and have the params object -saved in your global environment. -```{r simulateExpression-with-params} -#with messages printed to console -params <- newParams() -simulation <- simulateExpression(params = params) - -#without messages printed to console -simulation <- simulateExpression(params = params,verbose = FALSE) - -#storing the validation data and the simulated gene expression data as -#separate data.frames - -validationData <- simulation$validationData -expression <- simulation$expressionData -``` - -### 2. Without a created params object (not recommended) -If the simulation should be executed with default parameters only (or with -only certain parameters changed) and you do not mind, having no separate -`Params`object in your global environment to be able to look up the different -parameters (especially in the case that you changed them), you can use this -commands, though it is not recommended, as it is useful to have a `Params` -object to look up the parameters behind the validationData. -In this case, without a created `Params`object the validationData is not saved as an -Rdata object, so there is no way of keeping track of changes to your params object. -```{r simulateExpression-without-params} -#with default parameters and messages printed to console -params <- newParams() -simulation <- simulateExpression(params = newParams()) - -#with one changed parameter and messages not printed to console -simulation <- simulateExpression(params = newParams("seed"=23),verbose = FALSE) - -#with some changed parameters and messages printed to console -simulation <- simulateExpression(params = newParams("seed"=23,"nPatients"=200)) - - -#storing the validation data and the simulated gene expression data as -#a list and a data.frame - -validationData <- simulation$validationData -expression <- simulation$expressionData - -``` - -# The unified output data format -The output data format is a unified data format, that is needed to work with -and use all of the evaluation functions. The output of all implemented -algorithms matches the unified data format. -The unified data format has the following structure: - -The data format is structured in three parts: - -* the Genes section, -* the Clinical Data section and -* expression matrix section - - -The different parts are accessible with: -```{r accessing-the-different-sections, eval=FALSE} -mclustOutput$Genes[1:10] #mclustOutput$Genes for all genes -mclustOutput$ClinicalData -mclustOutput$Expressionmatrix - - -``` - -The Genes section has many parts. For each gene a separate section is generated. -Each gene section contains the following informations, which were calculated -by using one of the algorithms: - -* $modus - the modus is the number that equals the found number of occurring distributions -within one gene (the modality) -* $means - the means section contains the calculated mean values for each modus -* $sds - the sds section contains the calculated standard deviation values for each modus -* $sizes - the sizes section contains the calculated size of each group -* $groups - the groups section contains the patients that are assigned to the different groups - -The Genes can be accessed by using: -```{r accessing-a-specific-gene-section, eval=FALSE} -mclustOutput$Genes$Gene0001 - -#Accessing a specific section within the genes is possible by using the $ tags - -mclustOutput$Genes$Gene0001$modus -mclustOutput$Genes$Gene0001$means -mclustOutput$Genes$Gene0001$sds -mclustOutput$Genes$Gene0001$sizes -mclustOutput$Genes$Gene0001$groups -``` - -If this package is used with an algorithm which was not implemented in this package, -the output has to be changed to match this unified data format. -Then, all the evaluation functions will work with the output of not implemented algorithms. - -# Usage of the algorithms -In this package three algorithms that can be used for detecting multimodality, -are implemented. - -## mclust -Mclust uses a finite Gaussian mixture modeling fitted via EM algorithm for -model-based clustering, classification, and density estimation, including -Bayesian regularization and dimension reduction. -For more information look at the vignette of mclust "A quick tour of mclust" -[mclust] - -### mclust References -C. Fraley, A. E. Raftery, T. B. Murphy and L. Scrucca (2012). -mclust Version 4 for R: Normal Mixture Modeling for Model-Based Clustering, -Classification, and Density Estimation. Technical Report No. 597, Department -of Statistics, University of Washington. - -C. Fraley and A. E. Raftery (2002). Model-based clustering, discriminant -analysis, and density estimation. Journal of the American Statistical -Association 97:611:631. - -## HDBSCAN -This is a fast reimplementation of the HDBSCAN (Hierarchical Density-based -spatial clustering of applications with noise) clustering algorithm using a -kd-tree and its related algorithms using Rcpp. -HDBSCAN computes the hierarchical cluster tree representing density estimates -along with the stability-based flat cluster extraction proposed by Campello et -al. (2013). HDBSCAN essentially computes the hierarchy of all DBSCAN* -clusterings, and then uses a stability-based extraction method to find optimal -cuts in the hierarchy, thus producing a flat solution. -For more information look at the vignette of HDBSCAN[hdbscan] or use -```{r dbscan-information} -library(dbscan) -?hdbscan -``` - -### HDBSCAN References -Martin Ester, Hans-Peter Kriegel, Joerg Sander, Xiaowei Xu (1996). -A Density-Based Algorithm for Discovering Clusters in Large Spatial Databases -with Noise. Institute for Computer Science, University of Munich. -Proceedings of 2nd International Conference on Knowledge Discovery and Data -Mining (KDD-96). - -Campello, R. J. G. B.; Moulavi, D.; Sander, J. (2013). -Density-Based Clustering Based on Hierarchical Density Estimates. -Proceedings of the 17th Pacific-Asia Conference on Knowledge Discovery in -Databases, PAKDD 2013, Lecture Notes in Computer Science 7819, p. 160. - -Campello, Ricardo JGB, et al. "Hierarchical density estimates for data -clustering, visualization, and outlier detection." ACM Transactions on -Knowledge Discovery from Data (TKDD) 10.1 (2015): 5. - -## flexmix -FlexMix implements a general framework for finite mixtures of regression -models. Parameter estimation is performed using the EM algorithm: the E-step -is implemented by flexmix, while the user can specify the M-step. -For more information look at the vignette of flexmix "flexmix-intro"[flexmix] - -### flexmix References -Friedrich Leisch. FlexMix: A general framework for finite mixture models and -latent class regression in R. Journal of Statistical Software, 11(8), 2004. -doi:10.18637/jss.v011.i08 - -Bettina Gruen and Friedrich Leisch. Fitting finite mixtures of generalized -linear regressions in R. Computational Statistics & Data Analysis, 51(11), -5247-5252, 2007. doi:10.1016/j.csda.2006.08.014 - -Bettina Gruen and Friedrich Leisch. FlexMix Version 2: Finite mixtures with -concomitant variables and varying and constant parameters Journal of -Statistical Software, 28(4), 1-35, 2008. doi:10.18637/jss.v028.i04 - -## Using the different algorithms -To use the different algorithms, it is only needed to have created a simulated -expression data frame (which can be done with the `simulateExpression()` command). -Of course, it is also possible to use the different algorithms with a data-set -that was created elsewhere, if it has the same structure used in this package. -To use this package for detecting bimodality in your data set, we recommend -using the **not clear yet** command, because our tests with a stratified -data set (included as the test-data set (**not yet**)) have shown that this -algorithm is the most accurate. -The output of all implemented algorithms was unified and overall shows the -same structure. -In the following it is shown, how to use the different implemented algorithms -and how the output should roughly look like. - -###Using mclust -To use the mclust algorithm on your expression data frame (simulated or not) -and gain information which genes are bimodal use the useMclust() command: -```{r useMclust} -#use mclust with the expression data frame expression and messages printed to the console -mclustOutput <- useMclust(expression = expression) - -#use mclust with the expression data frame expression and messages not printed to the console -mclustOutput <- useMclust(expression = expression,verbose = FALSE) - -``` - -###Using HDBSCAN -To use the HDBSCAN algorithm on your expression data frame (simulated or not) -and gain information which genes are bimodal use the useHdbscan() command. -Using HDBSCAN also needs the component `minPts`, which not only acts as a -minimum cluster size to detect, but also as a "smoothing" factor of the -density estimates implicitly computed from HDBSCAN: -```{r useHdbscan} -#use HDBSCAN with the expression data frame expression -hdbscanOutput <- useHdbscan(expression = expression,minPts = 10) - -``` - -###Using FlexMix: -To use the FlexMix algorithm on your expression data frame (simulated or not) -and gain information which genes are bimodal use the useFlexmix() command: -```{r useFlexmix} -#use FlexMix with the expression data frame expression -flexmixOutput <- useFlexmix(expression = expression,maxModality = 2) - -``` - -# Evaluating the algorithms output -After using one or more of the implemented algorithms on the gene expression -matrix, the packages function for evaluating which genes are bimodal can be -used. All outputs can be used with the same evaluation functions, but when -using the `evaluateAlgorithmOutput()` command, a type component will be needed. -When using the recommended algorithm, the component is not needed, as it is -the default value. -```{r evaluateAlgorithmOutput} -#evaluating for bimodal genes after using useMclust() -mclustEvaluation <- evaluateAlgorithmOutput(modality= 2,algorithmOutput = mclustOutput,validationData = validationData, maxDifference = 10) - -#evaluating for bimodal genes after using useHdbscan() -hdbscanEvaluation <- evaluateAlgorithmOutput(modality= 2,algorithmOutput = hdbscanOutput,validationData = validationData, maxDifference = 10) - -#evaluating for bimodal genes after using useFlexmix() -flexmixEvaluation <- evaluateAlgorithmOutput(modality= 2,algorithmOutput = flexmixOutput,validationData = validationData, maxDifference = 10) - -#the evaluation output looks like this: -head(mclustEvaluation) -``` - -## Statistics and classifications -After using the algorithms and using the `evaluateAlgorithmOutput` command, all -requirements for creating statistics and classifications were met. - -### Statistics -The `getStatistics()` function calculates the percentage of values that were -correctly (*TRUE*) and not correctly (*FALSE*) estimated by one or more of the -algorithms. To get this statistic, execute the following code: -```{r getStatistic()} -#getStatistic of one evaluation -getStatistics(evaluations = list("mclust"=mclustEvaluation)) - -#getStatistic of two or more evaluations -getStatistics(evaluations = list("mclust"=mclustEvaluation,"HDBSCAN"=hdbscanEvaluation)) - -``` - - -### Classifications -To get the classification of correctly and not correctly estimated scenarios, -the `getClassifications()` function can be used. - -#### Reading the output - * FN (FALSE Negatives) - validationData: modality, estimated scenario: not bimodal - (unimodal or more than bimodal) - * FP (FALSE Positives) - validationData: unimodal, estimated scenario: bimodal - * TN (TRUE Negatives) - validationData: unimodal, estimated scenario: unimodal - * TP (TRUE Positives) - validationData: bimodal, estimated scenario: bimodal - -#### Using the `getClassifications()` command -```{r getClassifications()} -#get the classification of one algorithmOutput -getClassifications(modality = 2,validationData = validationData,outputs = list("mclust"=mclustOutput)) - -#get the classification of two or more algorithms -getClassifications(modality = 2,validationData = validationData, -outputs = list("mclust"=mclustOutput,"HDBSCAN"=hdbscanOutput)) - -``` - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -# Session information {-} - -```{r sessionInfo} -sessionInfo() -``` - - - - -[rnorm]: https://stat.ethz.ch/R-manual/R-devel/library/stats/html/Normal.html -[rgamma]: https://stat.ethz.ch/R-manual/R-devel/library/stats/html/GammaDist.html -[mclust]: http://127.0.0.1:40225/help/library/mclust/doc/mclust.html -[hdbscan]: https://cran.r-project.org/web/packages/dbscan/vignettes/hdbscan.html -[flexmix]: https://cran.r-project.org/web/packages/flexmix/vignettes/flexmix-intro.pdf -[LaplacesDemon]: https://www.rdocumentation.org/packages/LaplacesDemon/versions/16.0.1/topics/dist.Inverse.Gamma - - - 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