metabolomicsWorkbenchRMetabolomics Workbench (link) hosts a metabolomics data repository. It contains over 1000 publicly available studies including raw data, processed data and metabolite/compound information.
The repository is searchable using a REST service API. The metabolomicsWorkbenchR package makes the endpoints of this service available in R and provides functionality to search the database and import datasets and metabolite information into commonly used formats such as data frames and SummarizedExperiment objects.
To install this package enter:
if (!requireNamespace("BiocManager", quietly = TRUE))
install.packages("BiocManager")
BiocManager::install("metabolomicsWorkbenchR")For older versions, please refer to the appropriate Bioconductor release.
The Metabolomics Workbench API has a number of endpoints that can be used to query several different databases. Complete details are provided in the API documentation (link).
metabolomicsWorkbenchR provides a simple interface to
all API endpoints via the do_query method. Four inputs are
required:
context - The context determines the type of data to be
accessed from the Metabolomics Workbench, such as metadata or results
related to the submitted studies, data from metabolites, genes/proteins
and analytical chemistry databases as well as other services related to
mass spectrometry and metabolite identification. Valid contexts are
“study”, “compound”, “refmet”, “gene”, “protein”, “moverz” and
“exactmass”.input_item - Input items direct the search towards a
specific part of the database. If the database is a table, then
input_item is a column in that table that will be searched
for matching values.input_value - The value to search for in the named
input_item.output_item - The type of output to be returned.
Usually some data in the form of a table, but sometimes a file
(e.g. png, mol).By combining different context, input and output items a variety of information can be returned. In this first example, we query the study context for study titles containing the keyword “Diabetes” and request a summary of each matching study.
# search for all studies with "Diabetes" in the title and return a summary
df = do_query(
context = 'study',
input_item = 'study_title',
input_value = 'Diabetes',
output_item = 'summary'
)
df[1:3,c(1,4)]## study_id institute
## 1 ST000057 University of California, Davis
## 2 ST000075 University of California, Davis
## 3 ST000091 Mayo ClinicThe result is a 14x12 data.frame with study titles, authors, descriptions etc.
In the next example we query the compound context for “regno” identifier 11 and request all available information for the matching compound.
df = do_query(
context = 'compound',
input_item = 'regno',
input_value = '11',
output_item = 'compound_exact'
)
df[,1:3]## regno formula exactmass
## 1 11 C47H75N5O8 837.561565We can also request an image of the molecular structure:
img = do_query(
context = 'compound',
input_item = 'regno',
input_value = '11',
output_item = 'png'
)
grid.raster(img)Valid contexts, input items and output items can be listed using the
names function:
## [1] "study" "compound" "refmet" "gene" "protein" "moverz"
## [7] "exactmass"Valid inputs and outputs for a context can be displayed by accessing
the list of context objects. Valid inputs for a particular output can
also be displayed by accessing the list of output item objects. Use of
metabolmicsWorkbenchR objects is detailed in a later
section. In addition, functions context_inputs,
context_outputs and input_example are provided
for convenience.
## [1] "study_id" "study_title" "institute" "last_name"
## [5] "analysis_id" "metabolite_id"More information about the different contexts can be found in the API documentation (link)
metabolomicsWorkBenchR includes some output items in
addition to those specified by the API documentation. These special
cases are described here.
input_item “ignored”The input item is used with the “study” context and the “untarg_studies” input_item. The API ignores the input_item and the input_value when using this query and returns a list of studies with untargeted data.
df = do_query(
context = 'study',
input_item = 'ignored',
input_value = 'ignored',
output_item = 'untarg_studies'
)
df[1:3,1:3]## study_id analysis_id analysis_display
## 1 ST000009 AN000023 LC/Electro-spray /QTOF positive ion mode
## 2 ST000009 AN000024 LC/Electro-spray /QTOF negative ion mode
## 3 ST000010 AN000025 LC/Electro-spray /QTOF positive ion modeoutput_item “compound_exact”, “protein_exact” and
“gene_exact”These outputs refer to compound, protein and gene context API outputs that can be used with exact matching. This means that only exact matches to the input_value will be returned. For these outputs all available output fields will be returned. These output items are used in place of the ‘all’ item specified in the API documentation.
df = do_query(
context = 'compound',
input_item = 'regno',
input_value = '11',
output_item = 'compound_exact'
)
df[,1:3]## regno formula exactmass
## 1 11 C47H75N5O8 837.561565output_item “protein_partial” and “gene_partial”These outputs refer to protein and gene contexts API outputs that can be used with partial matching. This means that all records with a partial match to the input_value will be returned. For these outputs all available output fields will be returned.
df = do_query(
context = 'gene',
input_item = 'gene_name',
input_value = 'acetyl-CoA',
output_item = 'gene_partial'
)
df[1:3,1:3]## gene_name mgp_id gene_id
## 1 acetyl-CoA acyltransferase 1 MGP000015 30
## 2 acetyl-CoA carboxylase alpha MGP000016 31
## 3 acetyl-CoA carboxylase beta MGP000017 32output_item “SummarizedExperiment” and
“DatasetExperiment”This output refers to the study context and uses multiple queries to return a SummarizedExperiment or DatasetExperiment object for a study_id or analysis_id.
SE = do_query(
context = 'study',
input_item = 'study_id',
input_value = 'ST000001',
output_item = 'SummarizedExperiment' # or 'DatasetExperiment'
)
SE## class: SummarizedExperiment
## dim: 102 24
## metadata(8): data_source study_id ... description subject_type
## assays(1): ''
## rownames(102): ME000097 ME000096 ... ME000002 ME000001
## rowData names(3): metabolite_name metabolite_id refmet_name
## colnames(24): LabF_115811 LabF_115816 ... LabF_115924 LabF_115929
## colData names(4): local_sample_id study_id Arabidopsis_Genotype
## Plant_Wounding_Treatmentoutput_item “MultiAssayExperiment”This output refers to the study context and uses multiple queries to return a MultiAssayExperiment object for a study_id.
MAE = do_query(
context = 'study',
input_item = 'study_id',
input_value = 'ST000009',
output_item = 'MultiAssayExperiment'
)
MAE## A MatchedAssayExperiment object of 2 listed
## experiments with user-defined names and respective classes.
## Containing an ExperimentList class object of length 2:
## [1] AN000023: SummarizedExperiment with 230 rows and 114 columns
## [2] AN000024: SummarizedExperiment with 172 rows and 114 columns
## Functionality:
## experiments() - obtain the ExperimentList instance
## colData() - the primary/phenotype DataFrame
## sampleMap() - the sample coordination DataFrame
## `$`, `[`, `[[` - extract colData columns, subset, or experiment
## *Format() - convert into a long or wide DataFrame
## assays() - convert ExperimentList to a SimpleList of matrices
## exportClass() - save data to flat filesoutput_item “untarg_SummarizedExperiment” and
“untarg_DatasetExperiment”This output refers to the study context and uses multiple queries to return a SummarizedExperiment or DatasetExperiment object of untargeted data for an analysis_id.
A number of classes have been defined in this package and for
completeness they are described below. They are used to implement access
to the API endpoints and it is not expected that they will be used as
objects by the user. The do_query function uses character
strings to access predefined instances of these objects and simplify the
query.
Each database is referred to as a ‘context’. These contexts can be searched using input/output pairs to search the database for matches and return the results.
In metabolmicsWorkbenchR a predefined list called
context contains mw_context objects. These
objects define which inputs and outputs are valid options for a
context.
The name of all valid contexts can be displayed:
## [1] "study" "compound" "refmet" "gene" "protein" "moverz"
## [7] "exactmass"Information about a specific context can be obtained using the show
method for a an mw_context object:
## A Metabolomics Workbench "context"
##
## Name: "study"
##
## Valid input_item names:
## "study_id"
## "study_title"
## "institute"
## "last_name"
## "analysis_id"
## "metabolite_id"
##
## Valid output_item names:
## "summary"
## "factors"
## "analysis"
## "metabolites"
## "mwtab"
## "source"
## "species"
## "disease"
## "number_of_metabolites"
## "data"
## "datatable"
## "untarg_studies"
## "untarg_factors"
## "untarg_data"
## "metabolite_info"
## "SummarizedExperiment"
## "untarg_SummarizedExperiment"
## "DatasetExperiment"
## "untarg_DatasetExperiment"Once the context of the search has been decided upon valid inputs and
outputs can be chosen. All input and output items have been predefined
as lists called input_item and
output_item.
The input_item list contains mw_input_item
objects that specify valid pattern matching of the input value using
regex.
## A Metabolomics Workbench "input_item"
##
## Name: "study_id"
##
## Exact pattern matching:
## "^ST[0-9]{6}$"
##
## Partial pattern matching:
## "^S(T[0-9]{0,6})?$"
##
## Examples:
## "ST000001"
## "ST"The output_item list contains
mw_output_item objects that specify valid inputs, the
expected return fields (if the return is a data.frame) and the type of
input matching that is supported.
## A Metabolomics Workbench "output_item"
##
## Name: "summary"
##
## Returns:
## "study_id"
## "study_title"
## "study_type"
## "institute"
## "department"
## "last_name"
## "first_name"
## "email"
## "phone"
## "submit_date"
## "study_summary"
## "subject_species"
##
## Allowed input_item names:
## "study_id"
## "study_title"
## "institute"
## "last_name"
##
## Type of matching supported: "partial"## R version 4.4.2 (2024-10-31)
## Platform: x86_64-pc-linux-gnu
## Running under: Ubuntu 24.04.1 LTS
##
## Matrix products: default
## BLAS: /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so.3
## LAPACK: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblasp-r0.3.26.so; LAPACK version 3.12.0
##
## locale:
## [1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C
## [3] LC_TIME=en_US.UTF-8 LC_COLLATE=C
## [5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8
## [7] LC_PAPER=en_US.UTF-8 LC_NAME=C
## [9] LC_ADDRESS=C LC_TELEPHONE=C
## [11] LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=C
##
## time zone: Etc/UTC
## tzcode source: system (glibc)
##
## attached base packages:
## [1] grid stats graphics grDevices utils datasets methods
## [8] base
##
## other attached packages:
## [1] curl_6.0.1 metabolomicsWorkbenchR_1.17.0
## [3] httptest_4.2.2 testthat_3.2.1.1
## [5] BiocStyle_2.35.0
##
## loaded via a namespace (and not attached):
## [1] sass_0.4.9 generics_0.1.3
## [3] SparseArray_1.7.2 lattice_0.22-6
## [5] digest_0.6.37 magrittr_2.0.3
## [7] evaluate_1.0.1 fastmap_1.2.0
## [9] jsonlite_1.8.9 Matrix_1.7-1
## [11] ontologyIndex_2.12 GenomeInfoDb_1.43.2
## [13] brio_1.1.5 BiocManager_1.30.25
## [15] httr_1.4.7 UCSC.utils_1.3.0
## [17] jquerylib_0.1.4 abind_1.4-8
## [19] cli_3.6.3 rlang_1.1.4
## [21] crayon_1.5.3 XVector_0.47.0
## [23] Biobase_2.67.0 cachem_1.1.0
## [25] DelayedArray_0.33.3 yaml_2.3.10
## [27] BiocBaseUtils_1.9.0 S4Arrays_1.7.1
## [29] tools_4.4.2 GenomeInfoDbData_1.2.13
## [31] SummarizedExperiment_1.37.0 BiocGenerics_0.53.3
## [33] MultiAssayExperiment_1.33.1 buildtools_1.0.0
## [35] R6_2.5.1 matrixStats_1.4.1
## [37] stats4_4.4.2 lifecycle_1.0.4
## [39] zlibbioc_1.52.0 S4Vectors_0.45.2
## [41] IRanges_2.41.2 bslib_0.8.0
## [43] data.table_1.16.4 xfun_0.49
## [45] GenomicRanges_1.59.1 sys_3.4.3
## [47] MatrixGenerics_1.19.0 knitr_1.49
## [49] htmltools_0.5.8.1 rmarkdown_2.29
## [51] maketools_1.3.1 compiler_4.4.2
## [53] struct_1.19.0