NEWS.md

In ukbnmr: Removal of Unwanted Technical Variation from UK Biobank NMR Metabolomics Biomarker Data

NEWS

Version 3.4

• Added lipoprotein fatty acid contents to the extended set of biomarkers computed by the ukbnmr package based on the formula published by Belkadi et al. 2026 (doi: 10.1021/acs.jproteome.6c00107). These can be computed directly by the new compute_lipoprotein_fatty_acids() function, and are returned with the extended set of biomarkers computed by the recompute_derived_biomarkers() and remove_technical_variation() functions.

• Updated outdated documentation that referred to the tools used for legacy UK Biobank datasets for data extraction that are no longer relevant now that analyses must take place on the UK Biobank Research Analysis Platform.

Version 3.3.2

• Resolved new CRAN NOTE about mis-specified Authors@R field

• Fixed internal bug leading the internal function get_sample_qc_flag_values() to crash when data was extracted in non-raw format by Table Exporter (see https://github.com/sritchie73/ukbnmr/issues/17)

Version 3.3.1

• Updated documentation to better reflect the reason for using a hard-coded sample preparation date and time for samples missing that data. Further digging revealed these samples were missing that data in the advance access data, and that we had substituted in sample centrifugation date and time in our advance access QC for these samples, as sample centrifugation always takes place a short time after sample preparation. Sample centrifugation date and time is extended technical information that is not currently released by UK Biobank. All samples missing preparation date and time had the same centrifugation date and time (along with ~33,000 other samples). We therefore use a hard coded date and time (2022-12-20 06:39:03) for samples missing sample preparation date and time information in the package.

• Imputation of missing sample preparation date and time with the hard coded sample centrifugation date and time is now gated behind a check for algorithm version, to accurately reflect that this is a new change to the algorithm for the 3rd and final tranche of data. No samples is previous tranches of data released were missing sample preparation date and time.

Version 3.3.0

• Updated package to work with UK Biobank V20 data release. The V20 data release included 182 samples missing sample preparation date and time, which are needed during the QC procedure. Fortunately cross-referencing the V20 data release with the advance access data in UK Biobank application 30418 provided to us directly by Nightingale Health revealed that all 182 samples shared the same date+time of sample preparation making it possible to hard code this date+time stamp into the QC procedure for missing samples.

• Removed unecessary dependency in DESCRIPTION to roxygen2 package (this package is only required to build the package manuals during package development, and is not required by end users on package installation).

• Updated computation of hours between sample preparation and sample measurement for forward compatibility with future lubridate updates.

Version 3.2.0

• Removed broken URLs flagged by CRAN submission

• Removed deprecated functionality that is no longer relevant since the UK Biobank data refresh in July 2023.

Version 3.1.0

• Added worked example of adjusting for biological covariates and recomputing derived biomarkers (see https://github.com/sritchie73/ukbnmr/issues/7).

Version 3.0.0

• Updated README page and vignette with details on technical variation in full UK Biobank data release.

• Fixed bug where empty character strings were incorrectly not interpreted as missing data (see https://github.com/sritchie73/ukbnmr/issues/10).

• Added dependency to the lubridate package to enable more flexible parsing of date-time formats, which differ between data extraction and data reading methods (see https://github.com/sritchie73/ukbnmr/issues/10).

• Updated package documentation to reflect that the UK Biobank Research Analysis Platform data format is what will now be encountered by analysts due to UK Biobank policy changes on data access and downloads.

• Updated package to work with new data format on the UK Biobank Research Analysis Platform.

Version 2.2.2

• Added progress messages to the long-running remove_technical_variation() function.

Version 2.2.1

• Fixed unexpected warning about NAs arising due to mislabelling of well position by UK Biobank to use lowercase instead of uppercase letters for the row position (see https://github.com/sritchie73/ukbnmr/issues/6)

Version 2.2

• Fixed issue where plate numbers only sometimes had a leading zero included in their identifier. For consistency with the data released in UK Biobank, plate identifiers now always include a leading 0.

Version 2.1.3

• Dramatically reduced test_data size in part due to unsuccessful attempts to address a CRAN NOTE. Test data has now been reduced to 10 rows as before, and 39 columns covering a subset of 8 biomarkers and 6 required sample processing flags - this also makes example output easier to visually inspect.

Version 2.1.2

• CRAN NOTE resolved for remove_technical_variation() using solution below, but similar NOTE was generated for other functions on submission of version 2.1.1 to CRAN. Work-around code has now been added to all user-facing functions.

Version 2.1.1

• Reverted test_data back to 50 row version after cutting down size did not resolve the problematic CRAN NOTE (see version 2.1 below)

• R-package-devel suggested CRAN NOTE issue may be due to misconfiguration of CRAN's server making data.table use too many threads while running examples. As a work around, remove_technical_variation() now explicitly sets the number of threads data.table can use to 1 if it is running on ukbnmr::test_data (thanks to Ivan Krylov and Dirk Eddelbuettel if this does solve the issue)

Version 2.1

• Processing.Batch now inferred from Shipment.Plate if Processing.Batch missing (UK Biobank field #20282) in input data and algorithm version 2 used in remove_technical_variation().

• Package overview help file is now correctly documented as requested by CRAN following breaking changes in Roxygen 7.0.0 that changed the way this help file was internally tagged in the source code.

• Reduced test_data from 50 to 10 rows to (hopefully) get around CRAN NOTE blocking publication on CRAN due to test code exceeding 5s on some very slow CRAN debian servers

Version 2.0.1

• Reduced image filesizes to address CRAN NOTE

Version 2.0

• Added updated version of algorithm for removing technical variation, which has been modified after exploration of the July 2023 release of the second tranche of UK Biobank NMR data covering ~275,000 participants.

• Updated GitHub README and package vignette to provide details and justification for the update algorithm

• Added support for additional sample quality control field 20282 "Processing batch from Nightingale Health data", which is used as part of the updated algorithm for removing technical variation

• Added support for new biomarker fields 20281 "Spectrometer-corrected alanine" and 20280 "Glucose-lactate"

Version 1.5.3

• Added dependency to bit64 package to ensure the Shipment.Plate column is always correctly interpreted by internal package functions.

Version 1.5.2

• Added support for new sample quality control field 20283 "Resolved plate swaps"

• Returned data.tables now behave as expected with respect to printing contents: i.e. running a function without storing the result will now show the contents of the returned table, and typing the name of the variable storing the result and hitting enter will show the contents on first try.

• Fixed bug where columns corresponding to UK Biobank fields not available to the user would be filled with NAs rather than missing from the returned results.

Version 1.5.1

• Fixed error in GitHub README example code, which has now been made consistent with the vignette.

• plate ID and timestamp columns in the package test data have now been set as character class instead of data.table specific representations of the integer64 class (from the bit64 package) and POSIXt to safeguard against intermittent errors arising from incorrect type conversion when running the example code without first loading the data.table package.

Version 1.5

• Updated citations in documentation to reflect article publication in Scientific Data

Version 1.4

• Created example toy dataset for testing package functions and updated documentation

• Removed GitHub README page from package bundle

Version 1.3

• Fixed URL in DESCRIPTION

Version 1.2

• Minor changes to fix DESCRIPTION based on feedback from CRAN maintainers

Version 1.1

• Minor changes to fix NOTES and WARNINGS thrown by CRAN:

• URLs which have been moved since the initial documentation was written have been fixed.

• Examples have been added to the documentation for each package function.

• A vignette including the most relevant example workflows has been added.

Version 1.0

• Minor changes to DESCRIPTION, README, and inst/CITATION to prepare for CRAN submission following paper acceptance.

Version 0.7

• biomarker_qc() now corrects for sample degradation time on a log scale instead of a linear scale to model exponential decay. This mainly impacts histidine concentrations, whose new post-QC values have Pearson correlation of 0.974 with those assuming linear decay, while all other biomarkers have Pearson correlation > 0.99.

Version 0.6.3

• extract_biomarker_qc_flags() no longer relies on list of hard coded field IDs it expects not to be present due to no data in UK Biobank, making code more robust to differences between UK Biobank data releases.

Version 0.6.2

• remove_technical_variation() now gains a skip.biomarker.qc.flags argument that allows you to skip the collation and curation of biomarker QC flags when removing technical variation from the data

• extract_biomarker_qc_flags() and remove_technical_variation() should now be more robust to potential changes made by UK Biobank in extracted data formats, particularly for fields that are empty/contain no data in the showcase (or which gain data between showcase updates).

ukbnmr documentation built on July 7, 2026, 5:08 p.m.