ChemoSpec 6.3.1 2025-09-08

Bug Fix

• Fixed an error in surveySpectra with method = "sd" that had gone unnoticed since 2021.

ChemoSpec 6.3.0 2025-07-31

Misc

• Convert vignette to .Qmd for static formatting, and use a .Rnw to process it. This allows a number of Suggests packages to be removed from DESCRIPTION.
• Note: version 6.2.0 was on CRAN for a month or so w/o a vignette.

ChemoSpec 6.1.12 2025-06-14

Misc

• At CRAN request, modified unit tests, examples and vignette to better conform to noSuggests standard.
• New internal function .chkReqPkgs() to facilitate better defensive programming.
• No user facing changes.

ChemoSpec 6.1.11 2025-04-09

Misc

• Fix broken cross references in help file per CRAN.
• Misc workflow modifications and changes necessary for build/check.
• No user facing changes.

ChemoSpec 6.1.10 2024-02-03

Bug Fix

• Fixed a logic error in baselineSpectra() which prevented plots from showing in the vignette (and presumeably any report). Unfortunately also had to remove the ability to loop over the various spectra with one call to the function.

Misc.

• Package clusterCrit is back on CRAN so it was returned to ChemoSpec.
• Misc documentation format fixes caught by CRAN.
• Remove use of aaply and arrange to avoid dependence on plyr.

ChemoSpec 6.1.9 2023-06-06

Misc.

• Fixed a problem with unit tests that should have been run only at home that were being run at CRAN.

ChemoSpec 6.1.8 2023-06-03

Misc.

• Bumped version at the request of CRAN.
• Replaced use of @template in documentation with inline functions, as @template is deprecated.
• There was no official 6.1.7 version, it got bogged down at CRAN.

ChemoSpec 6.1.6 2023-04-20

Misc.

• Package clusterCrit was archived by CRAN, and hence was removed from ChemoSpec. Affects evalClusters function.
• Stopped exporting internal functions from ChemoSpec and stopped re-exporting internal functions from ChemoSpecUtils, due to closer checking by CRAN.
• Not released to CRAN.

ChemoSpec 6.1.4 2022-10-21

Bug Fixes

• Fixed an ancient bug in cv_pcaSpectra which affected the results. Data was being row scaled internally, this was removed. Scaling was made consistent with c_pcaSpectra. Data will be centered before proceeding (notice repeated from 6.1.3 which did not go to CRAN).

New Features

• baselineSpectra gains a new argument show to allow control of which spectra are shown to the user after baseline correction (notice repeated from 6.1.3 which did not go to CRAN).

New Functions

• averageReplicates will average sample replicates and return a new Spectra object

Misc.

• Removed remaining deprecation warnings about plotScoresRGL and plotScores3D.
• Removed loopThroughSpectra which was “sort of” deprecated. Use reviewAllSpectra instead.
• normSpectra documentation updated to include warning about protein-containing samples and the PQN method.

ChemoSpec 6.1.3 2022-08-06

Misc.

• This version not on CRAN.

Bug Fixes

• Fixed an ancient bug in cv_pcaSpectra which affected the results. Data was being row scaled internally, this was removed. Scaling was made consistent with c_pcaSpectra. Data will be centered before proceeding.

New Features

• baselineSpectra gains a new argument show to allow control of which spectra are shown to the user after baseline correction.

ChemoSpec 6.1.2 2022-02-08

Misc.

• Removed stale entries in Suggests and Imports - housekeeping for CRAN, no user-facing changes.

ChemoSpec 6.1.0 2022-01-08

Overhauled Functions

• mclust3dSpectra was overhauled completely and now uses plotly graphics (an interactive plot appears in a browser window). The color scheme was changed to use Col12 (see ?colorSymbol).

Defunct Functions

• Functions plotScoresRGL and plotScores3D have been removed from the package. Please use plot3dScores, which uses plotly, as a replacement.

New Features

• Tab completion for Spectra objects implemented. In RStudio typing SrE.IR$ will show a list of possible completions. In the R console, typing SrE.IR$ followed by the tab key shows possible completions.

Misc.

• Fixed the example in hmapSpectra (the plot p was not called).
• plotSpectra argument lab.pos can now be set to "none" to supress labeling entirely (fixes issue #88).

ChemoSpec 6.0.1 2021-10-09

Significant Changes to Graphics Output

• Courtesy GSOC and Tejasvi Gupta, the following plotting functions gain the ability to produce either base graphics, ggplot2 or plotly graphics:
  • plotSpectra
  • surveySpectra
  • surveySpectra2
  • loopThruSpectra (which has been renamed to reviewAllSpectra)
  • plotScree (resides in ChemoSpecUtils)
  • plotScores (resides in ChemoSpecUtils)
  • plotLoadings (uses patchwork and hence plotly is not relevant)
  • plot2Loadings
  • sPlotSpectra
  • pcaDiag
  • plotSampleDist
  • aovPCAscores
  • aovPCAloadings (uses patchwork and hence plotly is not relevant)
• The ggplot2 graphics output are generally similar in layout and spirit to the base graphics output, but significant improvements have been made in labeling data points using the ggrepel package. And of course the ggplot2 graphics can be modified after creation through the usual mechanisms.
• The plotly graphics output are interactive plots which can be used for better understanding the data. plotly provides tools such as zoom, interactive labels and custom positioning which are very useful.
• The graphics output options can be chosen by options(ChemoSpecGraphics = "option").
• See the details in new help file ?GraphicsOptions.
• loopThruSpectra has been renamed reviewAllSpectra to better reflect what it does under the new graphics options.

Misc.

• plotScree2 which has been deprecated for some time now, was removed.
• Functions with the leg.loc argument now allow much more flexibility with regard to how the legend is positioned. See the documentation.
• plotSpectra, when using base graphics, now positions the sample names by a different mechanism, but gives a similar result.

ChemoSpec 5.3.21 2021-07-05

Misc.

• Update hmapSpectra as the wrapped function in seriation has changed.

ChemoSpec 5.3.11 2021-03-24

Changes in ChemoSpecUtils that affect ChemoSpec

• Documentation of ... in sumSpectra corrected to show how to pass tol to check4Gaps.
• Option to use Col7 a palette of 7 colorblind-friendly colors added to files2SpectraObject documentation.

Misc.

• Checked against R 4.04 RC

ChemoSpec 5.3.2 2020-08-09

Misc.

• Vignettes updated, and moved to html format.
• Continuous integration for building and checking, as well as automated building of the pkgdown documentation site.
• The “Reference Spectrum” panel label in plotLoadings shortened to “Ref. Spectrum” in order to fit the allotted space better.

ChemoSpec 5.2.12 2020-01-23

Misc.

• Fixed class-checking issues due to changes coming in R 4.0 coming soon.
• Improved documentation in various places.
• Added documentation for updateGroups which has been in ChemoSpecUtils for a while but effectively hidden from users of ChemoSpec.
• Fixed the example in plotSpectraDist which had strange limits.
• Fixed the example in mclustSpectra which had an error and used data that was not a good illustration.
• sampleDistSpectra was renamed sampleDist and moved to ChemoSpecUtils. The internal workings and plot details have changed.

Changes in ChemoSpecUtils that affect ChemoSpec

• New color and symbol schemes are now provided for using during the import process.
• removeFreq now accepts a formula for rem.freq. The old syntax remains valid. See the documentation for ChemoSpec2D for examples of how to construct formulas.
• New functions sampleDist, sampleDist.Spectra and sampleDist.Spectra2D.

ChemoSpec 5.1.88 2019-11-14

Improvements

• Documentation for hypTestScores now shows several ways to look at the results.
• files2SpectraObject now will pass the argument SOFC to readJDX if JCAMP-DX files are being processed.

Bug Fixes

• In hmapSpectra the return values (updated in version 5.1.48) were labeled incorrectly. Noticed by Gabriele Beltrame. The function now returns everything returned by seriation::hmap making it easier for the user to extract the information they desire. Documentation was improved, and additional examples were added illustrating how to pass arguments downstream to customize the plot.
• Fixed a bug in plotScores3D and plotScoresRGL in which the wrong percent variance was plotted in the axes labels. Reported by Owen Horsfall.

ChemoSpec 5.1.48 2019-07-25

Improvements

• plotScoresRGL gains an argument axes which allows one to control the drawing of the reference axes.
• hmapSpectra now returns the carpet matrix in addition to the sample and frequency rankings.

New Features

• A new vignette, Introduction to PCA, was added.

ChemoSpec 5.1.34 2019-06-23

Improvements

• matrix2SpectraObject can now handle multiple input matrices (i.e. argument in.file can be a vector of file names). The function now includes a progress bar, similar to files2SpectraObject.

Bug Fixes

• Fixed a buglet in hcaSpectra that involved an undesirable cast to data frame, which upset the cosine calculation.
• evalClusters was not returning the result in the case of pkg = "NbClust".

Misc.

• Unit test framework shifted to tinytest.
• Additional unit tests added.

ChemoSpec 5.1.9 2019-06-09

New Features

• Function s_pcaSpectra which performs sparse PCA added.
• Function irlba_pcaSpectra which performs IRLBA PCA added.

Improvements

• Numerous internal changes to the handling of PCA results were made to accommodate the introduction of sparse PCA features, and allow for easier future introduction of other PCA methods.

Bug Fixes

• An issue with the setting of x and y limits in plotScores was fixed. This was a long standing bug that somehow escaped notice from the early days of this package. Note that plotScores is actually in ChemoSpecUtils but is called from ChemoSpec, affecting the results here.

Misc.

• Function conColScheme moved to package ChemoSpecUtils.
• Documentation colorSymbol was moved to package ChemoSpecUtils.
• Vignette updated regarding color issues.

ChemoSpec 5.0.229 2019-02-28

Misc.

• Unit tests added for .cleanArgs.

ChemoSpec 5.0.215 2018-12-06

Improvements

• files2SpectraObject can now accept any arguments to list.files or read.table via the … mechanism. Arguments are sanitized more robustly. However, it is possible to pass arguments that may not be of real utility. For instance na.strings can be specified, but any NA in the data imported will trigger warnings and errors.

Misc.

• plotScree added to r_pcaSpectra example.

ChemoSpec 5.0.207 2018-11-28

Improvements

• files2SpectraObject can now accept optional arguments path and recursive to allow reading through a directory substructure. In addition, a progress bar is now displayed unless debug = TRUE. Both features suggested by Reinhard Kerschner along with preliminary code (thanks!).

ChemoSpec 5.0.193 2018-11-20

Bug Fixes

• Fixed a problem with color assignment in .groupNcolor (the problem seems to have been present from the very beginning). Reported by Reinhard Kerschner (many thanks!). Note .groupNcolor now resides in ChemoSpecUtils. Reported here for convenience.

Improvements

• matrix2SpectraObject now uses tryCatch() to more gracefully fail and offer suggestions to user.
• files2SpectraObject

Notices

• Older news may be found via news(package = "ChemoSpec").
• The changelog/NEWS file has moved to https://bryanhanson.github.io/ChemoSpec/, but you must know that since you are viewing it!