Software releases

0.6.x

ATTENTION!
Behaviour of correlation-based quality check filter in models exported from older versions might change starting from 0.6.0!

Version 0.6.4

🐞 Bug Fixes

• Ignore excluded data when calculating average for difference plot in model step
• Enable zooming-in shortcut Ctrl++ for German keyboard

🎉 New Features

• Get dates automatically from new WIP file format

🔨 Other updates

• Ignore excluded data in the despiked plot
• Customized slider intervals for calibration sampling step (e.g. resolution) and SNIP iterations

Version 0.6.3

🐞 Bug Fixes

• Fix reference update at calibration step
• Fix loading of Renishaw files with multiple spectra

🎉 New Features

• Compatibility with Deflate64 compression (used by Windows for large ZIPs)
• Make it possible to load WIP files from new WiTec software

🔨 Other updates

• SNIP algorithm modified to handle negative intensities (behaviour is unchanged when no negative values are present)

Version 0.6.2

🐞 Bug Fixes

• Fix appearance of the last cluster in the exported cluster maps
• Fix reference update at calibration step

🎉 New Features

• kMeans clustering
• Despiking using neighbours

🔨 Other updates

• Limit number of outliers displayed in quality check, so PDF reports can be generated faster
• Refactor SpData class as subclass of photonicdata.BaseSpData

Version 0.6.1

🐞 Bug Fixes

• Fixed import of files with multiple spectra

🎉 New Features

• ω⁴ correction at normalization step

🔨 Other updates

• Removed the scroll at loading logo

Version 0.6.0

🐞 Bug Fixes

• Fixed import of SPC files with multiple spectra
• Improved large numbers apperence in the plots
• Fix appearence of peak positions at standard plot
• Fix calibration error when interferent spectra provided
• Set fixed random seed to make model training reproducable
• Improve logic for quality reference preprocessing

🎉 New Features

• Color pallets can be adjusted in parameters file
• Axis labels can be adjusted in parameters file
• Automatically detect dates in WIP files
• Automatically detect x_pos and y_pos in 2D maps withing WIP files
• Export cluster maps along with results when x and y positions and clusters are available
• Use cluster predictions (after running clustering) in the 'Included labels' filter at the model step
• Check all/none box in loadings plots

🔨 Other updates

• Update API for model hierarchy to accept other conditions besides 'classes': 'notequal', 'less', 'lessequal', 'greater', 'greaterequal'
• Add 'Preprocessed reference' to quality check plots
• Use different color pallets for classes and clusters

0.5.x

Version 0.5.3

🐞 Bug Fixes

• Fix error regarding missing cluster predictions when performing regression
• Catch errors on import

🔨 Other updates

• Add 'data_loaders' to parameters file

Version 0.5.2

🐞 Bug Fixes

• Model persistence issue on test data import
• Loading files with different formats for the same date/device
• Error display during the calibration step
• Error handling for metadata import
• Ability to run long calculations (>12 hours) in the online version
• Open links externally

🎉 New Features

• Use clusters (after running clustering) as class labels via 'Customized from metadata' class label 'cluster_predictions'
• Combination of EMSC and SNIP for baseline correction
• Provide support for WIP files with the wavelength axis saved as a polynomial
• Import of test metadata separately from test data
• Display cross-validation progress at the model step

🔨 Other updates

• Add 'model_convert' API for converting v05 models into older v04 model versions
• Introduce 'session_download' and 'session_upload' APIs for exporting/importing sessions at the backend
• Customize 'hierarchy_predict_json' API with a filter, e.g., 'hierarchy_predict_json/predictions'
• Add 'hierarchy_predict_json_predictions' API
• Update 'predict_json' API to return top matches
• Add the option to enable ω⁴ correction in the parameters file
• Limit the number of rows displayed in regression results

Version 0.5.1

🐞 Bug Fixes

• Appearance of test results for a single class in test data
• Fixed appearance of major vote confusion table and parameters in test report when the model is loaded in empty session

🎉 New Features

• Possibility to refer to all data by setting . or * value in in the path (or file) column of the metadata table
• Possibility to keep the calibration data after calibration in pyRamanmetrix by setting calibrate(..., drop_calib_data=False)
• Import of CSV or TXT files without wavenumber axis (see HT Raman, Data Structure Types, and Metadata Table for details)
• Added automatic date parsing from the filenames in YYYY_MM_DD format

🔨 Other updates

• Improved date parsing from the filenames in timestamp format (YYMMDD_hhmmss)
• Customized error messages when inner cross-validation (CV) fails
• Use N-fold CV with N≤10 instead of 10-fold CV if minimal number of observations per class is less than 10
• Security, performance, and compatibility updates to GUI and installer

Version 0.5.0

ATTENTION! Model compatibility with previous versions is not supported!

🐞 Bug Fixes

• Correct plotting of the raw mean spectra with different wavenumber ranges
• Fixed a bug in report printing with unloaded charts
• Fixed broken chart functionality after exporting chart to PNG
• Corrected traces behavior on saving PNG
• Fixed an issue with chart traces standard deviation

🎉 New Features

• Support of SP and FSM files
• Support of TXT/CSV files with coma or semicolon separator
• Import/export of models via pyRamanmetrix
• Possibility to include/exclude spectra at the import step by indicating logical values in the include column of metadata
• Add PCA option for EMSC signal interference

🔨 Other updates

• Refactor the software, reducing the size of the setup file and the required disk space for installation by a factor of three
• Best number of features is decided at the saturation point of the fitted curve (not by maximal value)
• Updated CNN model for feature extraction to a more sophisticated but faster version
• Changed the format of PKL files for model import/export
• Website for a license and software downloads has a new domain name - desktop.ramanmetrix.eu

0.4.x

Version 0.4.3

🐞 Bug Fixes

• Metadata parsing with different data types in the same column
• Correct multiple response selection in test

Version 0.4.2

🎉 New Features

• New buttons in plots for mean classes. The button that makes it possible to check/uncheck all traces and the button that checks/unchecks the standard (in the raw data plot) or excluded (in the model step) data.

• In the dark mode, setting black background is now possible (useful for making screenshots for the black PowerPoint slides)

• Add warnings to calibration step

• Users can add an "include" column to metadata table to mark the data that has to be included (TRUE) or completely excluded (FALSE) from the whole data processing routine

• A minimal HTML report with plots is exported along with the ZIP file

• Speed-up SVM model training

• Smoothing is added at the calibration step

• More loading plots are available now for LDA and PLS-based models

• Added R2 and MPE regression metrics

• Added a table with metrics for all responses for multiple regression

• Added predict_dict and export functions to pyRamanmetrix

• Load files with ".0", ".1", ".2" extensions the same way as TXT

Version 0.4.1

🎉 New Features

• Introduce interferent signals to EMSC model based preprocessing by labeling those spectra in interferent_sample column of metadata table and specifying their type in type column

• Inverted X-axis option for all plots

• Slider manual input option for all sliders

• Hard modeling (HM) for feature extraction by fitting selected peaks

• Interface for setting fitted peaks for hard modeling

• Analysis of subtracted spectra (e.g. subtract control sample from treated)

🐞 Bug Fixes

• Step Data, metadata refresh after a new dataset upload
• Quality filters title alignment

🔨 Other updates

• Plot standard data ('standard', 'standard_intensity', 'reference_sample', 'interferent_sample', 'dark_bg') in 'Mean spectra (raw data)' plot
• Despiking step, new interval for Despiking threshold slider
• Quality plots, tooltips added

Version 0.4.0

ATTENTION! Model compatibility with previous versions is not supported!

🎉 New Features

• Import functions into python 3.10.4 by importing server/pyRamanmetrix.py file, e.g. import pyRamanmetrix as rm (see Tools / Python module pyRamanmetrix)

• Multi-response PLS regression (PLS2 and PLSW2A) models

• Support of WITec (*.wip) files with Raman spectra (see Data Input / Data structure Types)

• Difference spectra plot at model step

• Export -> Default parameters in high-level expertise mode

🐞 Bug Fixes

• Appearance of a blank screen at the first start

• Support \ in file path in metadata table

• Fix PLS2-DA decision-making for values outside of [0; 1] range

• Avoid an error if a date cannot be recognized

• Allow unsorted standard peaks in parameters.txt

• Preserve zoom on saving figures as PNG

🔨 Other updates

• Inclusion of wavenumber range boundary values

0.3.x

Version 0.3.5

🎉 New Features

• added PLS2-DA (classification) and PLS1 (regression) models

• changed design of the license window

🐞 Bug Fixes

• updated labels order in scatterplot legend

• avoid erasing imported raw data when the import of metadata fails

• fixed breaking of the layout on window resize

Version 0.3.4

🎉 New Features

• improved, fixed bugs and changed view for "included labels" feature in the model construction step

🐞 Bug Fixes

• fixed errors for the sliders on the normalization and quality filters steps, that occurred when the selected calibration degree parameter is a decimal number

• corrected typos in the tooltip blocks

Version 0.3.3

🎉 New Features

• added possibility to use reference spectra for EMSC and quality check (should be marked using 'reference_sample' column in metadata) instead of the mean over the dataset (see reference_sample in the Metadata Table)

• added SD to means.csv in results

• added major vote predictions (if applicable) to results

🐞 Bug Fixes

• fixed bugs related to float values used as labels

• fixed problem with endless animation on downloads

🔨 Other updates

• optimized default parameters

• added link in the menu to the documentation website

• displayed errors on upload/download data

• updated About page: design and list of packages

• general improvements on stability, updated dependencies

Version 0.3.2

🎉 New Features

• improvements of data integrity, added md5 sum for models

• support of JDX and Renishaw TXT files, support of Horiba XY and TXY maps (see Supported Devices)

• display warnings when failed to import files

🐞 Bug Fixes

• bugs fixed for test data report and voting after a quality check

• fixed appearance of the scatter plot in the test data prediction

🔨 Other updates

• added plot with calibration functions to the test report

• improved scatterplot: one can choose a type of the scatterplot diagonal plot (line, histogram, distribution)

Version 0.3.1

🎉 New Features

• added possibility to stop calculations at any step

• aggregation of prediction results by voting

• import metadata tables separately

🔨 Other updates

• updated component for displaying backend errors

• display notification about the new version

• added voting results to the reports

minor bug fixes

Version 0.3.0

ATTENTION! This version requires new license file!

🎉 New Features

• dark mode

• possibility to link license by HDD instead of MAC-address (no conflict with VPN)

• usage of all available labels to exclude data from model

🐞 Bug Fixes

• some unexpected installation problems solved

🔨 Other updates

• improved quality of the plots saved in PNG format

0.2.x

Version 0.2.3

🔨 Updates

New name and icon, added an average spectra to the model step, updated user interface, improved plots (see Interactive plots), and fixed bugs.

Version 0.2.2

🎉 New Features

• Added 2-level cross-validation

• Implemented automated optimization for a number of features

Version 0.2.1

🎉 New Features

• Add 'shift' option on the Standard spectrum plot.

Other updates

• Improved despiking algorithm

Version 0.2.0

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