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XINA: a workflow for the integration of multiplexed proteomics kinetics data with network analysis #847

Closed cics-bwh closed 6 years ago

cics-bwh commented 6 years ago

Hello,

I am Lang and want to submit XINA to Bioconductor. I checked XINA by using R CMD Check and Bioccheck and found no warnings and no errors. Of course, I know these are just minimum requirements. Please consider XINA to add to the Bioconductor repository. I attached the abstract part of XINA manuscript that I submitted to Journal of Proteome Research.

XINA ABSTRACT Quantitative proteomics experiments, using for instance isobaric tandem mass tagging approaches, are conducive to measuring changes in protein abundance over multiple time points in response to one or more conditions or stimulations. The aim is often to determine which proteins exhibit similar patterns within and across experimental conditions, since proteins with co-abundance patterns may have common molecular functions related to a given stimulation. In order to facilitate identification and analyses of co-abundance patterns within and across conditions, we previously developed a software inspired by the isobaric mass tagging method itself. Specifically, multiple datasets are tagged in silico and combined for subsequent subgrouping into multiple clusters within a single output depicting the variation across all conditions; converting a typical inter-dataset comparison into an intra-dataset comparison. An updated version of our software, XINA, not only extracts co-abundance profiles within and across experiments, but also incorporates protein-protein interaction databases and integrative resources such as KEGG to infer interactors and molecular functions, respectively, and produces user-friendly graphical outputs. In this report we compare the kinetics profiles of >5,600 unique proteins derived from three macrophage cell culture experiments and demonstrate through intuitive visualizations that XINA identifies key regulators of macrophage activation via their co-abundance patterns.

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Repository: https://github.com/langholee/XINA Confirm the following by editing each check box to '[x]'

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bioc-issue-bot commented 6 years ago

Hi @langholee

Thanks for submitting your package. We are taking a quick look at it and you will hear back from us soon.

The DESCRIPTION file for this package is:

Package: XINA
Type: Package
Title: Multiplexes isobaric mass tagged-based kinetics data for network analysis
Version: 0.99.0
Date: 2018-08-13
Author: Lee, Lang Ho and Singh, Sasha A.
Authors@R: c(person("Lang Ho", "Lee", email = "langholee@gmail.com",  role = c("aut", "cre")), person("Sasha", "Singh", email = "sasingh@bwh.harvard.edu",  role = c("aut")))
Maintainer: Lang Ho Lee <langholee@gmail.com> and Sasha A. Singh <sasingh@bwh.harvard.edu>
Description: An intuitive R package simplifies network analyses output from multiplexed high-dimensional proteomics/trascriptomics kinetics data.
Copyright: This software script is protected by the Copyright Act of 1976, 17 U.S.C. §§ 101-810, as amended. Rights reserved. Please contact The Brigham and Women’s Hospital, Inc. for further information.
Encoding: UTF-8
LazyData: true
License: GPL-3
Depends: R (>= 3.5), Biobase
Imports: mclust, plyr, alluvial, ggplot2, igraph, gridExtra, tools, grDevices, graphics, utils, STRINGdb
biocViews: SystemsBiology, Proteomics, RNASeq, Network
RoxygenNote: 6.0.1
VignetteBuilder: knitr
Suggests: knitr, rmarkdown

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bioc-issue-bot commented 6 years ago

A reviewer has been assigned to your package. Learn what to expect during the review process.

IMPORTANT: Please read the instructions for setting up a push hook on your repository, or further changes to your repository will NOT trigger a new build.

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "TIMEOUT". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

cics-bwh commented 6 years ago

I modified example codes. Please do check up process again. Thanks.

mtmorgan commented 6 years ago

be sure that you have correctly installed the 'webhook' on your github repository, and remember to always 'bump your version' (to 0.99.1, then 0.99.2, ...) each time you wish the build system to rebuild your package.

cics-bwh commented 6 years ago

@mtmorgan v.0.99.1 is ready for get rid of TIMEOUT label!

mtmorgan commented 6 years ago

bump the version to 0.99.2 and it will automatically start a build; you do not need to tell me.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

6198b9c from Version: 0.99.1 to Version: 0.99.2 from Vers...

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "ERROR". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

5ece2bf from Version: 0.99.2 to Version: 0.99.3 from Vers...

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "ERROR". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

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bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

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bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "WARNINGS". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

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cics-bwh commented 6 years ago

Yeah! Go XINA!

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

0379267 from Version: 0.99.5 to Version: 0.99.6 from Vers... 2c9e850 Merge branch 'master' of https://github.com/langho...

bioc-issue-bot commented 6 years ago

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bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

0c705b8 from Version: 0.99.6 to Version: 0.99.7 from Vers...

bioc-issue-bot commented 6 years ago

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bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

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vobencha commented 6 years ago

Hi @langholee I've done a first review. Let me know if you have questions.

1) What is the main contribution of the package?

It's not clear from the vignette if the contribution is a pipeline based on other's work or if you've developed an original method. For example, this sentence is confusing and doesn't give me a good idea of what the package does.

"Despite the growing need to integrate network approaches, however, few practical bioinformatics tools are available to do so.  To address this disconnect, we developed a high-dimensional data analysis strategy and accompanying software that multiplexes isobaric mass tagged-based kinetics data for network analysis (XINA) with the aim to identify coregulated protein networks."

Please re-work the vignette to explain these issues:

2) Change LazyData = FALSE in DESCRIPTION. Setting this to TRUE results in a longer load time for the package.

3) Break up the code in R/xina.R into multiple files with related functions. This file is 2190 lines long and is difficult to navigate and understand.

4) Use an existing data container as input and output instead of data.frames and lists.

The advantage of reusing a formalized class is that you can perform checks, write methods and re-use class accessors for free. Depending on how you want to store the "high-dimensional proteomics/trascriptomics kinetics data" you could use a class from Biobase, SummarizedExperiment::SummarizedExperiment or even one of the proteomics packages if that is appropriate.

Go to the biocViews page and enter the term 'proteomics' in the search box:

https://www.bioconductor.org/packages/release/BiocViews.html#___Software

Once you've decided on an input class, the example data saved in data/ should also be saved as this class (or converted once imported).

5) Clean up vignettes/

This directory should only contain the main vignette file and graphics files. Please remove all others.

6) The vignette should show how to load the package with BiocManager::install().

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

fd3bfd0 from Version: 0.99.8 to Version: 0.99.9 from Vers...

cics-bwh commented 6 years ago

Dear @vobencha Thank you for reviewing our package. I have inserted the new contents you requested. Please see below.

  1. What is the main contribution of the package?

Response: we have modified the vignette (below) to address your concerns. Regarding your 3rd point, we have uploaded as supplemental information (to the Journal of Proteome Research) the primary proteomics data used in the XINA manuscript (currently in revision for publication). In short, since this software will be published in a bioinformatics special edition of the Journal of Proteome Research, potential users will presumably have access to their own data, and will have access to our up-loaded published data. Currently, we have provided a smaller simulated data for the BioConductor package. Updated vignette

“Quantitative proteomics experiments, using for instance isobaric tandem mass tagging approaches, are conducive to measuring changes in protein abundance over multiple time points in response to one or more conditions or stimulations. The aim of XINA is to determine which proteins exhibit similar patterns within and across experimental conditions, since proteins with co-abundance patterns may have common molecular functions. XINA imports multiple datasets, tags dataset in silico, and combines the data for subsequent subgrouping into multiple clusters. The result is a single output depicting the variation across all conditions. XINA, not only extracts co-abundance profiles within and across experiments, but also incorporates protein-protein interaction databases and integrative resources such as KEGG to infer interactors and molecular functions, respectively, and produces intuitive graphical outputs. Main contribution: an easy-to-use software for non-expert users of clustering and network analyses. Data inputs: any type of quantitative proteomics data, label or label-free”

  1. Change LazyData = FALSE in DESCRIPTION. Setting this to TRUE results in a longer load time for the package.

Response: Changed

  1. Break up the code in R/xina.R into multiple files with related functions. This file is 2190 lines long and is difficult to navigate and understand.

Response: Partitioned into six segments

  1. Use an existing data container as input and output instead of data.frames and lists.

Response: Our manuscript and codes have undergone the peer review process, with invited revisions. This package is marketed for non-expert users of R, but do require basic knowledge. In order to make these changes, we would have to redesign XINA which is beyond the scope of its target user, and will not be done in time for the deadline resubmission of two weeks. Moreover, XINA has already been implemented in several academic collaborations in its current form. Nevertheless, I searched several proteomics R packages, but none of them was good fit to XINA. SummarizedExperiment is based on genomics data and MSnbase is not for multiplexed kinetics proteomics data. I think data.frame and list are big advantage of R and familiar to most of R users. I will consider data containers for potential update if we can find any appropriate one in Bioconductor.

  1. Clean up vignettes/

Response: Cleaned it.

  1. The vignette should show how to load the package with BiocManager::install().

Response: Added it.

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "ERROR". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

cba2a0e from Version: 0.99.9 to Version: 0.99.10 from Ver...

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "WARNINGS". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

7837773 from Version: 0.99.10 to Version: 0.99.11 from Ve...

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "ERROR". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

0b08dc6 from Version: 0.99.11 to Version: 0.99.12 from Ve...

bioc-issue-bot commented 6 years ago

Dear Package contributor,

This is the automated single package builder at bioconductor.org.

Your package has been built on Linux, Mac, and Windows.

On one or more platforms, the build results were: "ERROR". This may mean there is a problem with the package that you need to fix. Or it may mean that there is a problem with the build system itself.

Please see the build report for more details.

bioc-issue-bot commented 6 years ago

Received a valid push; starting a build. Commits are:

897b60b from Version: 0.99.12 to Version: 0.99.13 from Ve...

bioc-issue-bot commented 6 years ago

Dear Package contributor,

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Congratulations! The package built without errors or warnings on all platforms.

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vobencha commented 6 years ago

Thanks for making the changes. The package is approved.

mtmorgan commented 6 years ago

The master branch of your GitHub repository has been added to Bioconductor's git repository.

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(Builds sometimes fail, so ensure that the date stamps on the main landing page are consistent with the addition of your package). Once the package builds successfully, you package will be available for download in the 'Devel' version of Bioconductor using biocLite(\"XINA\"). The package 'landing page' will be created at

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