NEWS

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mzinspectr 0.4.2

• Sped up spectral alignment to further improve speed of spectral library searching (by about 50%).
• Added additional plot functions for ms_alignment objects: plot.ms_alignment and boxplot.ms.alignment.

mzinspectr 0.4.1

• Refactored spectral_similarity to speed up spectral library search.
• Silenced warnings for malformed database entries in spectral library search.

mzinspectr 0.4.0

• Changed name of package to "mzinspectr".
• Updated ms_filter_alignment so it filters matches when removing columns from the peak table.
• Added titles to mass spectra plots with peak name and retention index or time.
• Fixed bug in retention index matching algorithm for ms_search_spectra function.
• Added fixed_levels argument to ms_reshape_peaktable so features can be plotted in the order they're provided by the user.
• Changed the name of the mzinspectr alignment object from msdial_alignment to ms_alignment.

mzinspectr 0.3.3

• Fixed bug ms_tidy_msdial when renaming peaks that are out of order.
• Renamed ms_tidy_msdial to ms_reshape_peaktable. The old function name is now deprecated.
• Made some improvements to documentation.

mzinspectr 0.3.2

• Added option to for renaming peaks via ms_tidy_msdial by providing a named character vector.
• Deprecated treatment argument in ms_tidy_msdial, replacing it with new metadata argument.

mzinspectr 0.3.1

• Made rcdk (for rendering structures in ms_search_gadget) suggested instead of a dependency.
• Simplified ms_read_alignment function and made corrections so that correct types are read in for peak metadata fields. Missing retention indices are now correctly entered as NAs.
• Added error message to search_spectra when peak retention indices are not present and added option to search entire database by setting ri_thresh to NULL.
• Corrected normalization functions so they now return the peak table as a data.frame instead of a matrix.

mzinspectr 0.3.0

• Added support for calling MSDIAL console app directly through the ms_call_msdial function.
• Improved speed of ms_search_spectra function and added progress bar.
• Removed search_msp from NAMESPACE.
• Added ms_search_gadget for interactively viewing search_spectra matches.
• Changed names of normalization functions: tsn to ms_normalize_tsn and pqn to ms_normalize_pqn.
• Added ms_rt_to_ri function for conversion of retention times to retention indices.
• Added ms_ prefix to all exported functions to prevent NAMESPACE conflicts.

mzinspectr 0.2.0

• Update license to GPL3.
• Added a NEWS.md file to track changes to the package.
• Added search_spectra & search_msp functions for peak identification.