- Refactored
spectral_similarity
to speed up spectral library search. - Silenced warnings for malformed database entries in spectral library search.
- 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 toms_reshape_peaktable
so features can be plotted in the order they're provided by the user. - Changed the name of the
mzinspectr
alignment object frommsdial_alignment
toms_alignment
.
- Fixed bug
ms_tidy_msdial
when renaming peaks that are out of order. - Renamed
ms_tidy_msdial
toms_reshape_peaktable
. The old function name is now deprecated. - Made some improvements to documentation.
- Added option to for renaming peaks via
ms_tidy_msdial
by providing a named character vector. - Deprecated
treatment
argument inms_tidy_msdial
, replacing it with newmetadata
argument.
- 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 settingri_thresh
toNULL
. - Corrected normalization functions so they now return the peak table as a data.frame instead of a matrix.
- 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 viewingsearch_spectra
matches. - Changed names of normalization functions:
tsn
toms_normalize_tsn
andpqn
toms_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.
- Update license to GPL3.
- Added a
NEWS.md
file to track changes to the package. - Added
search_spectra
&search_msp
functions for peak identification.