0.15.0.4 - bug fixes in prediction / validation when no transfer / standardisation model was choosen but required 0.15.0.3 - bug fixes in handling clients (NET) - adding STD files to EQA EXPORTS files (NET++) 0.15.0.2 - validation by groups - validation disregards deleted samples (modelsets, SVM, ANN, LOCAL) - bug fix PLS models: min and max calibration range - bug fix DA models: cal development with deleted samples in sample set - validation: bias = mean REF - mean NIRS (ISO 12099), positive bias = NIRS underestimates reference values - statistical testing for validation results: ISO 12099 or USDA 634 0.15.0.1 - validation disregards deleted samples (PLS, MLR) - additional output from validation in TeX format (sub-groups) - constituent statistics and correlation disregard deleted samples and uses selected samples only 0.15.0.0 public release 2025-03-19 ===================================================================================== Models created with Alligator 0.15.0 or higher should be used with BlueScan 1.9.0.10 or higher. ===================================================================================== 0.14.0.4 - AS1-I128 0.14.0.3 - bug fix for two segment spectra in prediction - small GUI changes for outlier passes during calibration development - fixed small bug in documentation PLS models 0.14.0.2 - bug fix - AS1-I136, -I137 fixed 0.14.0.1 - pre-selection of export options (fileformat) - support for DA models in modelsets 0.14.0.0 - bug fix: plotting spectra - bug fix: closing Alligator 0.13.0.25 - better dialog for modifications on a axis - small bug fixes - fixed the missing growling of the alligator - added labels for the x axis: µm, mm - fixed action on close button(s) - NET+: model update with date and time stamp ===================================================================================== Models created with Alligator 0.13.0.24 or higher require BlueScan 1.7.0.8 or higher. ===================================================================================== 0.13.0.24 - small bug fixes - small GUI enhancements (DA: warnings, errors, model view; labels in plots) - bug fix: trim spectra: wavenumbers -> wavelength - absorption => absorbance, reflection => reflectance 0.13.0.23 - discriminant analysis: SVM and SIMCA - JSON spectra file out- and input - replace yellow with orange in plots - AS1-I134 fixed 0.13.0.22 - check for number of samples before model development starts: <30 (warning), <10 (stop, EXPERTs only), <2 (stop) - bug fix: import of model sets from older versions of Alligator - speed improvement for PLS modeling, by optional parallel processing 0.13.0.21 - bug fix: plotting statistics of reference values with all variable = 0.0 - bug fix: selecting every ith sample (ith or start at > 100) 0.13.0.20 - reading and writing JCAMP-DX file, version 5.01 - bug fix: monitor network 0.13.0.19 - bug fix: on-the-fly standardisation in network predictions with ISI EQA and STD files - bug fix: PLS or PCA models with one factor only 0.13.0.18 - bug fix: AS1-I121 0.13.0.17 - bug fix: modifying a project to a "free project" - added: creating a project as a "free project" 0.13.0.16 - ISI product code up to 64000 -I132 - updating view of model sets AS1-I130, -I131 - ISI product codes range 0-64000 0.13.0.15 - fixed: warning when editing sample set names with an added white space - fixed: first calculated model was added but not visible in project view - fixed: GUI issues - fixed: wording when closing Alligator - NET+ optimizations 0.13.0.8-14 - NET+, fixes errors, SFTP added 0.13.0.6 - added file source during import of NIR spectra (BScan-I 168) 0.13.0.5 - added date and time of scan during import of OPUS spectra - add information for missing results/scans in NET+ 0.13.0.4 - bug fix: LOCAL - several GUI errors fixed (AS1-I119, -I120) - I122, -I124, -I125 0.13.0.3 - bug fix: LOCAL - added: nPLS for LOCAL - added: expansion of Alligator PLS models 0.13.0.1 - bug fix: viewing constituent statistic when there are no constituents in sample set - minor GUI enhancements - modified updater to save output under c:\users\[user]\Alligator\ - enhanced: PLS cal dev., remove redundant samples - changed: calibration development with more than 2 samples with reference values only - added, importing spectra: guessing instrument type when importing *.spectra files 0.13.0.0 - public release 0.12.5.45 - bug fix: AS1-I16 0.12.5.44 - bug fix: AS1-I80 - fixed: -I118, -I112 0.12.5.43 - bug fix: rescale after prediction - fixed: remove samples deleted in sample set from MLR, PCA, LOCAL, SVM, ANN calibration development - fixed: nH, gH calculation in prediction/validation for PLS models from Alligator > 0.12.5.40 (-I113, -I115) - fixed: changing no of factors in PLS, display problems (-I114) - fixed: 3D plot from PCA models in a modelsets (-I112) - fixed: export without license/owner selected (-I111) - fixed: PCA model export and import (-I110) - fixed: PCA model prediction wrong when spectra need trimming (-I109) - fixed: SVD from A 0.12.5.42 - bug fix: adding calculated variables to model sets 0.12.5.41 - bug fix: calculation of residual error in PLS models - bug fix: xy/xe plots in viewing existing PLS models - bug fix: export of model sets when licenses were changed to "free models" 0.12.5.40 - bug fix: coloring 2 segment spectra (missing gap) - AS1-I106, -I107, -I108 - added: remove deleted samples from sample set 0.12.5.39 - bug fix: SVF spectra import - bug fix: plotting issues - bug fix: export of model sets 0.12.5.38 - small bug fix 0.12.5.37 - small bug fix 0.12.5.36 - fixed display bug for PLS models (AS1-I81, was still open for nPLS type models) - option to export encrypted PLS models with full data or reduced data (for prediction) 0.12.5.35 - small bug fix 0.12.5.34 - adding multiple sample sets from an existing project - AS1-I83, -I91, -I101, -I102, -I103, -I104 - AS1-T4, -T5, -T6 - prediction and validation with external GRAMS model files - find duplicates in a sample set by name - merge multiple sample sets (requires identical nw, nc, sw, ew) - remove fiels from TEMP folder - fixed validation output for ISI PLS models 0.12.5.32 - AS1-I97, -I98, -I100 - AS1-I99, deleted samples in a sample set are now disregarded in validation 0.12.5.31 - bug fix: validation statistics for ISI models - AS1-I90 to -I96 (except -I91), mainly wrong details in specific plots, expand a free model 0.12.5.30 - fixed: create transfer model with two spectra and identical absorption values - AS1-I86, -I87, -I88, -I89 0.12.5.29 - fixed: wavelength settings for NIR file import from DS2500 instruments - AS1-I86 (PCA model with > 10,000 samples and calculation of nHs) - fixed an update problem (missing admin privileges) 0.12.5.28 - AS1-I82, -I83, -I84 - bug fix: color t-sne plots by constituent values - AS1-I85 0.12.5.27 - correlation plot constituents: limit to a subset of constituents - bug fix: color t-sne plots by sample name, desc., scan date, ... - caught exception: WBEM failure to read hardware info - bug fix: importing spectra from sqliteDB files if none are present 0.12.5.26 - help page for SVM modeling - fixed error for fresh installed version creating a new project 0.12.5.25 - small GUI changes - network URL input, catch exception - SVM: select opt. submodel by RMSECV or RMSEP - ANN cal development,PDF documentation updated - fixed: error with ANN and math pre-treatment - fixed: GUI issue for ANN cal development - bug fix: MLR with rep file 0.12.5.24 - SVM cal development options updated, PDF documentation updated 0.12.5.23 - added: separate default limits for gH, t test in calibration and validation - added: Cook's statistic for outlier removal in calibration development - fixed: streamlined outlier removal in cal development - added: re-run PLS calibration with selected samples only if there is only one constituent modeled - bug fix writing ISI files - bug fix appending samples to an existing sample set (constituents) 0.12.5.22 - new PDF validation report - added: RTF and TeX validation report - added: output of leverage and X res in validation, prediction - added: leverage vs. X residual plot for PLS models - fixed: deleting models from a model set - added: searching for Alligator project files on harddisk - small bug fixes 0.12.5.21 - bug fix: reading SN from OPUS files - import unevenly spaced GRAMS SPC files - several small bug fixes 0.12.5.20 - small bug fix: network prediction, when there were no calculated variable in the model set - xx plot for network graphics 0.12.5.19 - small GUI fixes, plots' sizes - more information when hitting "recent projects" - bug fix: exporting models, when the operator was not the owner of the project 0.12.5.18 - fixed: network predictions with LOCAL models - modified: "model save dialog" for new models - bug fix: PCA model development - added: non-linear models by power transformation of x data 0.12.5.17 - fixed: import error for ISI PCA files - fixed: network predictions, error when plotting results vs. average of results - added: network predictions, RMSECV for comparison - EPO signal correction for PLS modeling (also in PLS prediction) 0.12.5.16 - added: reading OPUS files with interpolated datapoints (OPUS 8.5) - Net+ version is time limited now - small bug fixes - project name and description in project settings - configure for "my defaults" no. of CV groups (project settings) - extended information on tool tip for "recent projects" 0.12.5.15 - added: coloring plots by constituent values - more project specific setting (PLS, MLR method) - smaller bug fixes 0.12.5.14 - added: "modify on x axis" will allow to interchange nm and cm-1 - added: import of Bruker OPUS spectra - added: monitoring network 0.12.5.13 - fixed: Clipboard.SetText() errors - caught: OnSerieChangeApply() error - several smaller bug fixes - added: network prediction output of comparison of sample sets to clipboard - fixed: AS1-I75 - disable continuum removel as second math treatment 0.12.5.12 - fixed: AS1-I74 0.12.5.11 - fixed: checking license to access a model for the case when several users/clients are licensed - fixed: PCA predictions (had been treated as a stepchild) 0.12.5.10 - removed c:\ProgramData\Alligator\ => c:\users\[user]\Alligator\ - small bug fix: prediciton, error in check model and spectra was not reported 0.12.5.9 - minor fixes: model expansion for PLS models imported from ISI file format - added: define user groups for licenses, import usergroups from other projects - added: projects might have several owners (may be a user group) - added: change ownership of an existing project, incl. models and licenses of models (without copying the project) - CHANGED: A newly created model (MLR, PLS, LOCAL, ...) is ALWAYS owned by the owner of the project. Only the owner of a model might license it to a third party. 0.12.5.7 - small GUI changes - model expansion for PLS models imported from ISI file format 0.12.5.6 - math search: GUI changes - RMS calculation: GUI changes - updated network predictiosn for non-PLS models - AS1-I65: moving models inside model set - fatal errors (unhandled exceptions) are caught, user is informed, message sent - added: yUnit for models, testing for appropriate y units as for x unit in validation/prediction - model expansion for PLS models - AS1-I71, -I72, -I73 0.12.5.5 - new installation routine, fully Windows compatible 0.12.5.4 - fixed admin rights and paths: for update when installed under c:\program files 0.12.5.3 - prepar for installation under c:\program files (external updater) 0.12.5.2 - added: LOCAL model view, add selection for "no of samples" to heatmap - changed: common math pretreatment and trimming of spectra for prediction (spectra.cs) - bug fixes: LOCAL model view - added: preview of projects in list of recent projects - added: model sets export ANN models now as well, BlueScan (1.6.1.2) will predict model sets with ANN models as well - fixed: error in PLS model view 0.12.5.1 - fixed: wavelength settings for NIR file import from XDS instruments (AS1-I67, -I68) - fixed: moving models inside model set (-I66) - fixed: -I69, -I70 - new scatter/signal correction (EPO, NAS) in PLS modeling not supported in BlueScan yet, - MSC and EMSC as well not supported in BlueScan presently 0.12.5.0 - fixed: MLR Norris regression, now with dqm2, now with test set validation, now with more than one term - added: 2D correlation of two wavelengths quotient to a constituent 0.12.4.13 - added: pre-select sample set and tmodel in project view to apply in transfer - bug fix: calculate RSQ in PLS CV - added: xy graph from samples set, only selected samples are shown - GUI bug fix for xy graph - bug fix (AS1-I61) - further speed issues PLS 0.12.4.12 - bug fix (AS1-I59) 0.12.4.11 - added: Net Analyte Signal scatter correction - fixed: speed of PLS algorithm - modified: PLS options, separated PLS, PCR, nPLS from PVSPLS, iPLS, rPLS, ... 0.12.4.10 - added: normalization and auto-scaling as scatter correction methods 0.12.4.9 - added: local default help page if working offline - even more help pages - fixed: error in transfer model manually (ISI model) - fixed: SNV to original literature (code: 102) 0.12.4.8 - fixed: PLS ISI derivatve, gap, maximum 10 => 20 - fixed: error in GRAMS SPC import - added: more help pages 0.12.4.7 - added: option to change colors from Red/Green to Yellow/Green - fixed: proper selection to honor "applied outlier" from project settings at end of cal development (MLR, PLS, PCA, LOCAL) - fixed: AS1-I56 - added: select and unselect samples from new LOCAL model in list and plots - added: LOCAL in self-prediction: select a fraction of the dataset to predict - increased and harmonized (MLR, PLS, PCA, LOCAL, SVM, ANN): derivative gap for ISI and Norris up to 20 dp, smooth up to 40 dp (AS1-T3) - removed: parallel threads for LOCAL (race condition when adding new spreadsheets in the Excel file) - added: first help pages 0.12.4.6 - fixed: AS1-I47, -I52, -I53, -I54 - added: AS1-T2 - added: when viewing existing LOCAL models sample list for submodels - removed: selecting samples from sample list in existing models (MLR, PLS, PCA, LOCAL, SVM, ANN) 0.12.4.5 - added: 2nd math treatment for MLR models - added: "optimize math pre-treatment" covers 2nd math pre-treatment as well (MLR and PLS) - added: plots for RSQ and RSE for transfer models with multiple samples - added: auto-clipping of source spectra in new transfer model, if target range inside source range - added: PCR as "sub-type" of PLS modeling - bug fix and speed improvement for nPLS 0.12.4.4 - added: parallel threads in LOCAL modeling (will result in distorted graphs during modeling) - added: parallel threads in SVM modeling - added: nPLS as "sub-type" of PLS modeling (twin of Westerhaus' mPLS) 0.12.4.3 - added: validate MLR models with reduced number of terms, if model is of sub-type "forward" or "step-up" - added: parallel threads in PLS modeling (will result in distorted tables during modeling) - change form SIMPLS to NIPALS => distorted view of samples in PLS model view for older models - small bug fixes 0.12.4.2 - small bug fixes 0.12.4.1 - added: plotting mean, sd across identical sample names (rep file), product codes, scan dates, instruments, categorical variables - added: COMPARE functionality (predictions from multiple models with identical names will be compared by bias, RMSED, SED, slope) - added: regression lines in validation, SE (standard error bias and slope corrected) in validation - added: t test for bias and slope, chi^2 test for RMSEP, SEP, SE in validation - added: validation "scores" and remarks what failed - small bug fixes 0.12.4.0 - fixed: enhancement for ISI EQA import - fixed: support for ISI STD multi sample files - added: average STD files (platform STD), convert STD files to "spectra" - make "group" text field to a populated combobox to pre-select sample sets: open sample sets, save to sample set, ... - bug fixes 0.12.3.18 - fixed: if clauses when creating new constituents - fixed: keep ranges in modeling when the identical file is run newly, but revert to full spectral range if a file with another wavelength limit is loaded into modeling - added: t-SNE plots may be colored by sample name etc. - added: keeps setting for coloring of plots (by sample name, ...) - added: display decimals of reference values in sample set view as configured in project settings - fixed: plots in sample set view with two or more sample sets - fixed: plots in model view with two or more model tabs (PLS, PCA models) 0.12.3.17 - added: master numbers of sample sets and models are hidden, if "do not check serial numbers" in project settings is marked - added: validation, additional information on model(s) used - added: remember excluded ranges in calibration development - added: bias and slope adjustments, configure, save with model, show in models, apply to predictions - added: bias and slope correction after validation - fixed: MLR stepwise, when the first wavelength in spectral range was chosen - added: information on sub-type of MLR and PLS models (manual, step-up, forward, stepwise, NORRIS, BVSPLS/iPLS, rPLS) - fixed: export of LOCAL databases in encrypted format - minor bug fixes 0.12.3.15 - fixed: trimming sample set with > 10000 spectra caused crash - fixed: missing pathname if new project was created from menu - fixed: deviating datapoints in MLR (step-up, forward, stepwise) - fixed: checking serial numbers for models with master number = null - added: more information on models in validation and prediction - changed: working with saved validations (more information) 0.12.3.14 - fixed: create MLR model, test set validation, calculation of statistics - fixed: prediction of models with one data point more than in the model - added: create MLR model, delete a previously selected wavelength (was only: replace a wavelength) - added: predict old and new MLR models (data points calculated for whole range instead of for reduced range) 0.12.3.13 - added: group xx plots (absorption / reference vs. absorption / reference) and mark by color 0.12.3.12 - added: sample selection algorithms (Kennard-Stone, Puchwein) in addition to Shenk & Westerhaus - added: dialog to select representative samples - fixed: wrong color of selected samples - added: clipboard output of model data and validation statistics - added: gH values for MLR models in prediction and validation - fixed: position for samples in samples sets with PCA scores 0.12.3.11 - added: dropdown list of group names when adding sample sets (import, average) - added: suggest meaningful sample set name when importing from CSV file - added: carry forward serial number, product code when averaging samples - added: sort samples in active sample set (no new sample set) - added: modify source and product code for samples in sample set - fixed: constituent names when importing reference values - fixed: SNV for straight spectra (=> sd = 0) - added: model distribution in version NET+ 0.12.3.10 - added: arbitrary data (non-spectra) supported in MLR, PCA, PLS, SVM, ANN and model set validation (missing LOCAL) - changed: GUI to adapt to models based on spectral and non-spectral sample sets - added: modify independend variable names - added: math treatment, multiply by, add, subtract and divide by another spectrum from the same sample set - added: correct y units in the above math treatment (divide => R) - fixed: crash on open model file 0.12.3.9 - fixed: import of larger data sets from either CSV or clipboard - fixed: deleting constituents from a sample set - fixed: error saving a model set with a PLS model 0.12.3.8 - fixed: delay when opening PCA models with > 10000 samples - added: mean centering and standardization before SVM model creation 0.12.3.7 - fixed: check for an active sample set, when calling "Create Transfer model" - fixed: datapoints in best triplet MLR - fixed: "add new constituent" allows to modify the constituent name before finishing the operation - added: copy sample set without spectra => an "arbitrary sample set" 0.12.3.6 - added: ANN models in modelsets supported in prediction and validation - added: ANN models in modelsets are exported as well - added: arbitrary data (non-spectra) with test set validation supported in MLR, PLS, SVM, ANN modeling - added: arbitrary data (non-spectra) in LOCAL modeling (missing LOCAL prediction) - fixed: PCA/PLS compressed sample sets retain constituent values - fixed: "averaging by groups" more than 20000 samples - fixed: removing the data for excluded ranges will not crash the program anymore (AS1-I42) - fixed: plotting caused crash when some samples had been deleted and a math treatment was used - added: project view, different row details for sample set depending on type of sample set - added: sample set view, different options for sample set depending on type of sample set - optimized settings in modeling options (MLR, PCA, PLS, SVM, ANN, LOCAL) depending on type of sample set - added: export of statistics of reference values - fixed: (AS1-I43, -I44, -I45) 0.12.3.5 - several GUI changes (hiding columns in tables, if not populated) - fixed: SVM model view, plots - fixed: PLS modeling, calculation of correlation if all consituent values are 0.0 - changed: harmonize colors in several SEC, RMSECV, RMSEP plots - more GUI changes (SVM, ANN models) - added: SVM, ANN: output of model data, sample list 0.12.3.4 - changed dialog for modifying, adding or deleting constituents in a sample set (AS1-I38) - fixed: -I34, -I35, -I37 - added: selection screen for parameters to test while searching for best math pre-treatment (MLR, PLS) - added: arbitrary data (non-spectra) supported in MLR, PCA, PLS, SVM, ANN modeling and prediction (not repeatability sample set, not test sample set, not validation) - added: warning when mixing ISI and Alligator models in validation or prediction (AS1-I39) - changed: hide master / target numbers in prediction and validation input screen if "do not check serial numbers" is selected in product settings - changed: in prediction and validation input screen display description of models instead of group names - fixed: -I40, -I41 0.12.3.3 - added: PCA, PLS: warning to disable nH calculation for models with more than 10000 samples - added: arbitrary data (non-spectra) supported in PCA, PLS, SVM, ANN modeling (not repeatability sample set, not test sample set, not prediction, not validation) - fixed: illegal characters are removed from sample names and descriptions during export to .xxx-models files (caused a crash in BlueScan) - added: propose sample set name if imported from .spectra file (AS1-I31, T1) - fixed: in prediction respect "do not check sn" for ISI PCA models (AS1-I32) - fixed: -I33 0.12.3.2 - added: MLR modeling, delete a previous term - added: PLS optimize math pre-treatment - fixed: in prediction respect "do not check sn" for ISI EQA models (A1-I27) - fixed: AS1-I28,-I29,-I30, -I26, -I25 - added: remove PDF docs, if new model is not saved to project - added: output of data (scores, loadings, b vector, ...) to spreadsheet 0.12.3.0 - fixed: rep file: automatic weighing factor depending on no of samples in cal and rep sample set - fixed: rep file in MLR modeling: centering cal set prior to modeling - changed: MLR all datapoints shown are absolute on x asis (n data points: 1:n) 0.12.2.0 - added: reading single model GRAMS CAL model files (not all yet) - small bug fixes when averaging samples in sample set - added: renaming sample names: remove characters after position - added: MLR cal development: stopping calculations 0.12.1.0 - bug fix 0.12.0.0 - bug fix for PDS transfer model - bug fix plotting samples one-by-one - added: filtering spectra, saving filters to project - added: filtering and averaging repeated spectra in prediction - modified: manual MLR models are entered by data point instead of by wavelength - added: warning when importing reference values and existing reference values might be overwritten - added: plotting spectra one-by-one when two sample sets are plotted - added: renaming and adding 1...n to sample names with leading "0"s, if n is larger than 9 0.11.0.0 - improved: import of non-spectra datasets (arbitrary data) - added: PCA on non-spectra datasets - added: plot of PCs / PLS components vs. variables during PCA / PLS cal development - added: plotting absorption values for two data points - speed improvement, when working with many samples (import) or variables (import, lab statistics) 0.10.7.0 - added: filter spectra by gates or boundaries - added: import of data from CSV file - improved: import of data from SPC files - bug fixes 0.10.6.0 - added: delete spectra from plot, add spectra, plot all - added: MLR search best math pre-treatment - added: selecting samples from sample set by lab value: constituents may be selected for the selection - added: import sample set from another project 0.10.5.0 - added: adding categorical variables by rules from sample name, description, scan date etc. - added: averaging spectra/samples by categorical variable - several smaller GUI fixes: data which are present (RSQ) are not shown 0.10.4.0 - bug fix: setting number of factors when entering model development newly (i.e. after a previous run the max no of factors was wrong) 0.10.3.0 - added: rPLS models are supported in prediction and validation now as well - added: rPLS weights are visible - added: calculate PCA scores from a sample set using an existing PCA model (data compression) - added: calculate PLS scores from a sample set using an existing PLS model (data compression) - changed: SECV => RMSECV (ISO 12099, was used inconsistently) 0.10.2.0 - bug fixes: trimming of spectra with two segments - change: LOCAL attributes, older LOCAL models might not work properly in prediction or validation - added: MLR, PCA, PLS: max. no. of factors set to samples / 10, ANN hidden factors = samples / (10 * input neurons) - added: DeepLearning for ANN - added: start modeling from project view (sample sets, PCA models) - changed: many small GUI modifications - added: rPLS (not usable in prediction or validation yet) - added: calculate wavelet coefficients from a sample set (data compression) - added: sample set are classified as either spectra, PCA scores, wavelet coefficients or as arbitrary data - changed: calculated constituents (i.e. in a sample set) with infinity or NaN are replaced by the missing value - added: BVSPLS data set may be saved to a sample set - fixed: displaying b vector from an existing PLS model was not using the selected factor 0.10.1.0 - bug fixes: MLR cal development GUI - added: hide columns after cal development, if no test set is used - minor fixes 0.10.0.0 - added: ANN calibration development, prediction and validation - added: SVM cal development: plot xy contains now self prediction and cross validation data - added: ANN cal development: plot xy contains now self prediction and cross validation data - added: save PCA scores to a new sample set after prediction - added: remove the detector change from a sample set's spectra - fixed GUI: creating a new transfer models - fixed GUI: applying transfer models to sample sets - fixed GUI: trim spectra in sample sets - bug fixed: extrapolation of spectra in sample sets at upper end 0.9.0.4 - bug fix: export of modelsets with calculated variables - added: CV with groups according to scan data, scan year, categorical variable - fixed: two constituents in one sample set may not have identical names - fixed: differences in Gembloux LOCAL (based on PCA/PLS scores) between development and prediction - added: BVSPLS regards eliminated regions from options and skips those - small GUI changes (drop down list for group names, ...) - fixed: bug in 0.9.0.3, when starting a project with a double click on the *.alligator file 0.9.0.3 - added: LOCAL and SVM calibration development: use PCA scores as sample sets (check box) - added: SVM calibration development: test set validation for SVM - added: PLS, BVSPLS: output eliminated regions to PDF documentation - enhanced speed in BVSPLS - modified: spectra view: selecting several sample ranges simultaneously - added: prediction, validation LOCAL and SVM: PCA based models - added: check whether a PCA or PLS model, which shall be deleted, is used by a LOCAL or SVM model - changed: version numbering is now 0.1.2 (major.minor.patch), for testing builds are added: 0.1.2.3, builds are accessible for EXPERTS and visible on page "program settings" only - new: project has an owner (previously: models had an owner) - modified: a free project will contain and gets added free models only 0.9.0.2 - mainly GUI changes 0.9.0.1 - bug fixes reading PLS models - added: BVSPLS remove CV, keep no of factors from first model 0.9.0.0 - added: MLR, min distance of terms in nm - fixed: MLR, detection of outliers and deletion - fixed: MLR stepwise, detection of low F values for new term - added: MLR forward, stepwise, best triplet: search for best math treatment - added: PLS cal development: plot xy contains now self prediction and cross validation data - added: PLS cal development: BVSPLS (Backwards variable selection PLS) or iPLS (interval PLS) - more GUI changes 0.8.11.4 - added: cal development: test set validation for MLR - added: cal development: show only matching sample sets for test set, when serial numbers ought to checked - added: cal development: show serial numbers of calibration sample, test and repeatability sample set - fixed: check for serial numbers in prediction and validation - minor GUI changes - added: validate a model or model set from project view and select (right mouse click) 0.8.11.3 - added: create artificial sample set with distinct correlation between constituents - added: PDF output for prediction and model set description opens PDF viewer - fixed: several minor GUI corrections (dialog sizes) - fixed: selecting models and sample set deleted the other selection 0.8.11.2 - added: select samples by position - added: copy sample names to sample description - added: copy models ets, LOCAL, SVM, PCA, calc and T models - added: move models up or down in model set (inside kind of models) - harmonized menus for different model types (import, export, copy, rename, remove, move up, move down) - added: export description of model set (to clipboard or PDF) 0.8.11.1 - added: adding SVM to model sets and exporting the model set - fixed: GUI with grouping after sampel set data had been modified - fixed: serial number check in prediction and validation - NEW encrypted model EXPORT format, REQUIERS BlueScan 1.5.9.x or above!!!!! -> especially important for SVM models in model sets -> all encrypted formats are affected 0.8.11.0 - added: SVM prediciton, validation - added: SVM model view, many more details 0.8.10.5 - fixed: select representative samples from sample set (PCA) quicker - added: select representative samples from sample set (PLS) - fixed: PLS models, display T and H outlier limits and outlier runs properly - fixed: removing a sample set from the project closes its open tab if opend - extended reporting: LOCAL detailed output - several smal GUI fixes 0.8.10.4 - fixed: GUI 0.8.10.3 - added: (re-)calculate constituent in sample set - added: est. end time for LOCAL model - fixed: speed issue in create LOCAL model 0.8.10.2 - changed: LOCAL will work on PLS scores now as well (GEMBLOUX LOCAL): development, prediction, validation - changed: LOCAL uses a specified start and end factor - new option - to average predicted results (similar to ISI) - added: automatic selection of best RMSEP for final LOCAL model (start, end factor, no of samples) 0.8.10.1 - fixed: LOCAL H value calculation, to match ISI local better 0.8.10.0 - added: LOCAL models export pretreated and reduced database files - fixed: AS1-I7, I10, I11, I12, I13 0.8.9.3 - small bug fix: LOCAL with rep file, with MSC and excluded wl range 0.8.9.2 - added: 2nd spectra pre-treatment pass (only for PLS) - several smaller bug fixes (AS1-I8 - I12) 0.8.9.1 - added: plotting large spectra sets, new buttons (add next, clear) - added: 2. range to exclude during calibration developement - fixed: exported transfer models have the correct extension: ".tmodel" without "s" 0.8.9.0 - fixed: new projects save properly now - added: Gembloux LOCAL based on PCA and PLS scores - improved dialog to change sample names and descriptions - completely modified selection of samples (speedup selecting samples) - deleted samples will not be selected - plotting: more than approx. 500 samples => plot mean, min, max only, button to plot all 0.8.8.5 - bug fix: export validation of LOCAL model to PDF - fixed: wrong "error" message (operation succeeded) - improved speed: exporting whole sample set to ISI file format - improved speed: RMS calculation - export configuration with "product group" 0.8.8.4 - bug fix: export of transfer models 0.8.8.3 - speed improved sorting and averaging all samples - export encrypted models improved (especially: LOCAL) 0.8.8.2 - bug fix: edit description in imported sample set - bug fix: sorting in prediction output table - bug fix: opening ISI PCA model - bug fix: "Save all models to file" - bug fix: LOCAL with more than 3000 predicted samples crashed (too few columns in Excel spreadsheet) 0.8.8.1 - math pre-treatment: EMSC in calibration development, prediction and validation (MLR, PCA, PLS, LOCAL, SVM) and graphics - graphixs: MSC and EMSC option to plot retained part and removed part - small bug fix: If statement with >= or <= in calculated constituents - small bug fix: "get license code" 0.8.8.0 - bug fix: GUI did not react as expected - network graphics, contrast: enabled only after checking equal wl ranges, after "Plot" press - added: working with BlueScan database: change and save samplename, description, delete samples - SVM: major rework 0.8.7.3 - bug fix: MLR, best triplets: fix exception - modeling: changed ISI defaults for PLS modeling slightly - trim: interpolation with extrapolation on both ends - prediction, validation: std, trimming and interpolation during prediciton optimized 0.8.7.2 - sorting: natural sort order for strings (instead of alpha-numeric) - LOCAL: repeatability sample set exported with model set (like database) - LOCAL: AES256 encryption for repeatability and database for LOCAL models exported to file - MLR, LOCAL: weighing factor repeatability samples - MLR: option to use log transform of y variables (modeling and prediction, validation) - fixed: repeatability samples and wl range excluded: works now in modeling and prediction, validation - fixed for other models than PLS: prediction, validation, select any number of models (was: "one" or "all in group") - several GUI changes - added: select "all" or "none" constituents for modeling (MLR, PLS, LOCAL, SVM) - disabled "Load project" when creating a new model, use "Stop" instead - fixed: opening an existing model would not open the selected model if another model with identical name is present for MLR, LOCAL, SVM, (did not happen with PLS) - fixed: open an existing PLS model, choosing a different no of factors in PLS models would not show proper xy plot - PLS: moved plot of b vector to "no of factor" tab, because it changes with the selected no of factors 0.8.7.1 - bug fix: fixed some issues for import of spectra from clipboard - added: PLS modeling, SD for rep samples - added: PLS modeling, SD for b vector from CV - added: PLS modeling, weighing factor for repeatability samples - added: PLS modeling, SD rep to factor plot - fixed: prediction output "predictions only" will not show T2, L, X outlier statistics - added: PCA, T2, L outlier statistics - added: project setting, configure for prediction "auto add all models form group" or not - new PLS models: prediction, validation, select any number of models (was: "one" or "all in group") - PLS modeling: added option for test sample set - MLR modeling: added option for repeatability sample set - LOCAL modeling and prediction: added option for repeatability sample set - new: check repeatability and test sample sets have same dimensions as calibration sample set (# dp) - GUI changes: in modeling options (MLR, PCA, PLS, SVM, LOCAL) 0.8.7.0 - added a manual - several inconveniences eradicated - missing exports of tables added (PCA) - correlation among constituents added - superfluous options removed (export) - wording in dialog changed (to the better I hope) 0.8.6.5 - new: limit wavelength range for LOCAl models, apply in prediction - new: limit wavelength range for SVM models 0.8.6.4 - bug fix: PLS model with repeatability set and limited range - bug fix: GUI update with project settings from my mode - fixed: returning nicely for a certain canceled dialog 0.8.6.3 - bug fix: load a PLS model with only one cross validation group - bug fix: PLS model with rep file, wrong RSQ results - start Alligator with speakers! 0.8.6.2 - added: calculated equations: added modulo (%), SQRT, LOG10 and LN operators - added: IF() ELSE in calculated variables - added: select samples/spectra from whole project and save to a new sample set - added: mean centering as math pretreatment in spectra view - bug fix: export of spectra with long sample names in ISI spectra format - catching some posible errors - added: in samplr view paste a list of sample names, codes or description from clipboard - added: export coefficients from transfer models to clipboard 0.8.6.1 - added: saved validations can be viewed - added: in graphical spectra view the absorption bonds at the mouse position in the plot are shown - added: PDS for transfer models - improvements all around transfer models throuhout the software (GUI, logic, ...) 0.8.6.0 - modify # of factors in LOCAL and PLS models revised - view of existing LOCAL models enhanced - much, much smaller LOCAL models - sample sets are marked, when used by a LOCAL model and deletion of those is inhibited - speed-up PCA calculations by factor of 2 - encrypted models (extension: "....models-enc") are password protected (AES256), not user defined but global - usage of models is limited by licensing of models to certain hardware (as before) - added a warning, when an ISI STD file is imported that a shift on x axis in multiple sample STD files is not supported - several smaller bug fixes 0.8.5.3 - many GUI changes - edit sample set information (x and y units, ...) - read spectra from diagnostic.sqliteDB 0.8.5.2 - LOCAL will optimize now the number of samples as well (it did optimize start and stop fators) - autoscale more plots (create transfer model) - bug fix: PLS modeling with samples marked as deleted - t-SNE - major SVM enhancements 0.8.5.1 - import all three sample ID lines from ISI spectra files - bug fix: saving selected samples to a new sample set after PLS modeling - autoscale more plots (LOCAL) 0.8.5.0 - many GUI changes to autoscale plots, when starting with any screen size and when resizing the main window (for MLR, PCA, PLS, prediction and validation) - fixed: "picking data from wrong serie if two have their own tab" - T2, leverage and residual to model as outlier statistics - unselect outlier statistics - select point sizes in many plots (program settings) - import data form ASCII files (=> Alligator can be used for any data, not only spectroscopy data) - import for lab data checks for "non numbers" and marks cell red 0.8.4.3 - Ctrl-S saves project to file - calculated variable dialog updated - calculated variables in modelsets work well without a local model present - fixed display error in validation - subset selection in PCA streamlined 0.8.4.2 - LOCAL speed improvement by a factor of 5 - Gembloux LOCAL for Pierre 0.8.4.1 - expansion samples are marked properly for PLS and PCA models in prediction - expansion samples are marked properly in modelsets (for PLS, PCA models in a modelsets) in prediction - adding clients to update server - full sample information (lab values) in 2D, 3D plots when point is hit 0.8.4.0 - networking features in version "Net": predicting several sample sets simultaneously, plotting several sample sets simultaneously - distribution of product configurations to an update server 0.8.3.4 - local models validation, prediction to macth BlueScan predictions - local models validaiton, prediction: open details output from program - local models: outlier removed will not be substituted anymore (more ISI like) - select for validation, prediction to use only one selected model or all from group (default) 0.8.3.3 - exporting a modelset with import file for BlueScan with all settings 0.8.3.2 - bug fix: exporting correct values for validation - validation: export to Excel file - exporting a model set with import file for BlueScan (i.e. including standardization) presently without product specific settings; bias, slope, display, unit = 0, 1, true, % 0.8.3.1 - on-the-fly standardization during prediction and validation - for Alligator model sets, PLS, MLR, PCA, LOCAL models, - imported ISI PLS and PCA models require imported STD standardization 0.8.3.0 - new export dialog (less popup messages) - fix error when adding reference values without sample names to existing lab values - bug fix: average samples with constituent values 0.8.2.7 - bug fix - project history available (right mouse click on LOAD PROJECT) 0.8.2.6 - validation with local models in model sets (before only predictions) - documentation (cal and val step) - changing start and stop factor for localmodels now in validation possible (before only in cal step) 0.8.2.5 - PCA select non-outliers, save selected to sample set - fixed: crash reference values statistics, - fixed: copy sample set - fixed: deleting a constituent - validation GUI for modelsets 0.8.2.4 - better GUI for model export, when adding a new PCA - prediction: 2D and 3D graphics - validation: 2D and 3D graphics, hitting a sample - minor bug fix (NIR, SPC, spectra import) 0.8.2.3 - minor bug fix (SVF import) 0.8.2.2 - bug fix 0.8.2.1 - enabled "Samples" in sample set view a gain - better consistency of data in view and basic data structure 0.8.2.0 - many small bug fixes 0.8.1.10 - closing model tabs when deleting models from project - display project file name in top bar - GUI issues - spectra import from SVF file: fixed scan date, constituent names - PLS bug fix 0.8.1.9 - fixed: a PCA subset save to file error 0.8.1.8 - fixed: subset selection after PCA 0.8.1.7 - legend when colored graphs - GUI PCA plot fixed 0.8.1.6 - coloring graphs in spectra view, by sample name, description, scan date, categorical variable 0.8.1.5 - fixed: "error when predicting a 2 segment spectrum with 2 segment EQA model without STD" 0.8.1.4 prediction of model sets fixed, when no calculated model is present (validating all models in a model set is still missing) import of SVF fixed: missing constituent names 0.8.1.3 MLR step-up may select a different from proposed datapoint MLR step-up may stopp adding new datapoints PCA, MLR newly developed models sample selection in right table enhanced, new button better GUI response in some tables Aligator project files may be registered with the program Aligator in the Windows registery ("program settings") => double click on file will open the program 0.8.1.2 select samples after PCA is selecting the identical samples as in ISI now small GUI changes 0.8.1.0 character "a" to mark all entries in tables is changed to Ctrl-A 2D correlation plots will be displayed properly, even when selected before sectra were plotted returning form trimming spectra will show the project view modelling a sample set after adding new constituent and lab values is possible now (needed a restart before) drag&drop project files (".Alligator") on Alligator icon will open the project (until now only different spectra file formats were supported by D&D) marking of samples in 2D, 3D, XY and XE plots and sample list are now synchronized for PCA, PLS and MLR for newly developed as well as existing models unmarking is synchronized as well, right mouse click to unselect all 0.8.0.13 mark/select samples in existing PCA, PLS models mark/select samples after PLS modeling in several plots and table are synchronized fixed display error with erroenous H values for existing PLS models 0.8.0.12 mark/select samples after MLR or PCA modeling in several plots and table are synchronized legend for spectra view, when less than 11 samples 0.8.0.11 unselcting samples in sample set reverse selection in sample set fixed crashed in PCA model when hitting sample (when sample set had no lab values) 0.8.0.10 for existing PCA models: loadings, scores can be output in numerical form for existing PCA models: sample information (H values) are updated when marking a factor in factor list for existing PLS models: loadings, scores and b vector can be output in numerical form for existing PLS models: sample information (predictions, H values) are updated when marking a factor in factor list clear list of recent projects fix display problem of recent projects (filenames including a "_") validation: mimic different number of factors. 0.8.0.9 more plots when viewing existing PCA models giving a name for a new project 0.8.0.8 project view on existing PLS, PCA models now shows interactive 3D plot (select sample/point, choose factors) 0.8.0.7 prediction of sample sets with PCA models and 2D as well as 3D plots 0.8.0.6 exporting tables to clipboard "a" for select all in tables with multiple selection mode 0.8.0.5 exporting modelsets with database several small bug fixes 0.8.0.4 several small bug fixes modelsets may contain LOCAL models now as well (prediction) 0.8.0.3 PCA several bug fixes 0.8.0.2 many changes in PCA modeling selecting samples after creating a PCA model included modelsets may contain: PLS, MLR, calculated and PCA models now predicting all models from a model sets (validating all models is still missing) calculated models are now listed in project view 0.8.0.1 major GUI changes, menu on the left data pretreatments for two detector spectra fixed PLS, MLR, LOCAL , ... only possible if more than 0 constituents 0.7.8.6 several bug fixes view on existing MLR models MLR fast track 0.7.8.5 re-ordering constituent names MLR modeling in "fast track" saving and importing compressed spectra files (.spectra.gz) fixed a problem when plotting two series with a detector change 0.7.8.4 several smaller GUI bug fixes repfile with ISI behaviour fixed problems when adding new constituents 0.7.8.2 bug fix: opening another project 0.7.8.1 bug fix: crash when deleting last sample serie 0.7.8.0 MLR: manually entered models 0.7.7.0 PLS calibration development "fast track" 0.7.6.2 save encrypted plsmodels files (*.plsmodels-enc) 0.7.6.1 display of ISI EQA models 0.7.6.0 GUI fix 0.7.5.6 fixed import of ISI EQA models math treatment of 2 segments spectra 0.7.5.5 GUI bug fix 0.7.5.4 Norris regression 0.7.5.3 limit range of wavelengths in MLR, PCA, PLS 0.7.5.2 MLR predictions and validations 0.7.5.1 small bug fixes MLR (step-up, froward, stepwise) 0.7.5.0 PCA and MLR 0.7.1.0 statistics and histogram of lab values 0.7.0.7 update protocol/dialog updated select samples from PCA scores (SW, ISI, Kennart-Stone) mark sample in 3D plot by gH or selected samples fixing several issues while working with spectra from two detectors (NS 6500, DS2500) 0.7.0.6 add calculated variables to modelset, support in prediction setting negative values to zero, can be configured drag 'n drop spectra files on ICON and open those added EMSC math pretreatment bug fix: spectra export to ISI format 0.7.0.5 added plotting two series 0.7.0.4 bug fix, saving transfer models 0.7.0.3 bug fix, saving PLS models 0.7.0.2 trim spectra (modify x axis) 0.7.0.1 bug fix, plotting math treated spectra from "only 500 spectra of larger sample sets" 0.7.0.0 graphics math treatment reworked 0.6.8.1 bug fix for: crash when clicking between new PLS models 0.6.8.0 auto-check for updates at start omit saving redundant factors for PLS models (selectable) 0.6.7.4-5 bug fixes 0.6.7.3 Apply transfer model 0.6.7.0 Create a transfer model, re-worked the whole part adding samples from one series to another, checks for constituents and observes the order choosen 0.6.6.20 new documentation for PLS models 0.6.6.17-19 bug fixes 0.6.6.16 bug fix new PLS model 3d plot 0.6.6.15 bug fix 0.6.6.14 several bug fixes 0.6.6.13 valdiation, offer only samples set with constituents 0.6.6.12 LOCAL with nHs and detailed output 0.6.6.11 LOCAL, some optimizations 0.6.6.10 bug fix 3D plot 0.6.6.9 bug fix 0.6.6.8 handling lab data import, delete, add, editing 3D for PLS prediction and PLS validation 0.6.6.7 3D plot 0.6.6.6 3D plot, hit samples and display info on selectd sample 0.6.6.5 2D plot of scores for prediction and validation (Cal and Val samples) 0.6.6.4 checking for redundant samples for expansion 0.6.6.2 marking samples in prediction (extrapolation, gH, nH outlier) 0.6.6.1 defining model sets to work on simultaneously limited to PLS models 0.6.5.1 more details for validation, serie, models 0.6.5.0 better model description, b vctor better warnings 0.6.4.8 bug fix 0.6.4.7 bug fix 0.6.4.6 checking influence of no of factors on validation and changing the no of factors for a model (right click) 0.6.4.4 bug fix 0.6.4.4 bug fix prediction and validation 0.6.4.3 bug fix 0.6.4.2 small changes 0.6.4.1 encrypting models 0.6.3.0 license handling 0.6.2.4 a missing value can be asigned, default 0.0 0.6.2.3 several minor bug fixes 0.6.2.2 export of spectra to ISI format fixed splash screen 0.6.2.1 colors in validation plots, now in PCA, SVM, LOCAL and PLS plots 45° line in validation plots new "zero default settings": no math treatment, not outlier passes, ... bug fixes: PCA options bug fix: modifying constituent names bug fix: adding sample to existing sample set 0.6.2.0 validation of SVM and LOCAL models 0.6.1.5 SVM models are saved with the project now SVM models can be used for prediction Not working SVM: - last SVM submodel is the selected model, it cannot been changed presently - SVM submodels might be "empty", because they don't converge in PLS plots samples can be marked according to reference value (2D plots) and gH value colors not working: - in LOCAL and PCA presently - not working for other than calibrated values 0.6.1.4 mark gH outliers in 2D plot after PCA, PLS development (to come: colorize samples in 2D PCA, PLS plot depending on lab value) 0.6.1.3 setting and saving default values for math pretreatment, PLS options, LOCALoptions Alligator defaults, ISI defaults, my defaults will be saved with each project has to be choosen for each project once to be activated right mouse click on "project" button, "Project settings" 0.6.1.2 default extension changed to *.Alligator 0.6.1.1 display correct no of PLS terms (was a sole display problem) fixed display error PCA output 0.6.1.0 new binary format to store project to file much faster, much smaller, new extension required to save SVM models all project files have to be created newly fixed calculations for PLS to match ISIs results 0.5.17.7 new screens for prediction and validation with LOCAL models (got rid of the annoying MessageBoxes) 0.5.17.6 fixed some more prediction problems (derivaties) 0.5.17.5 fixed some more prediction problems 0.5.17.4 fixed some prediction problems 0.5.17.3 fixed Validation problems 0.5.17.2 removed old code fixed validation crash (new definition of oi array) 0.5.17 error fixes plot of preprocessed spectra before cal development loadings and score plot in PLS 0.5.16 Warning, when plotting of more than 1000 spectra new output after calibration development (PCA, PLS, LOCAL, SVM) similar plots and tables, updating across tables and selection from plots (right click in plots) 0.5.15 Prediciton and Validation of ISI EQA model files fixed digits of gHs/nHs set to 2, constituents: 3 not working: gHs/nHs of ISI EQA model files 0.5.14 SVM changed default options Import of ISI EQA models fixed "Three click validation" 0.5.13 PCA model development, more info on model compressed files (*.project and *.project.gz, similar *.spectra, *.PLSmodels) 0.5.12 reading SPC files fixing speed issues in PLS development 0.5.11 fixing speed issues in PLS development 0.5.10 mainly bug fixes in LOCAL some design optimizations 0.5.9 new input dialog for development of transfer models raised limit for samples in validation/prediction, was: 2000, now unlimited 0.5.8 validations are saved with project 0.5.7 Histogram 0.5.6 LOCAL validations 0.5.5 SVM fixes in default settings 0.5.4 LOCAL predictions 0.5.3 PLS screen during CV runs redesigned all plotting re-worked (uses OxyPlot now) 0.5.2 SVM model development not save yet 2D correlation faster 0.5.1 LOCAL model development saving LOCAL models for re-use with settings later 0.5.0 2D corrleation still slow 0.4.9 Auto update 0.4.8 model protection deleting items from datagrid via "delete key" caught 0.4.7 minor GUI fixes done - grouping of validations "series vs. model set" (0.4.7) done - B: confidence interval: mean +-1.96*sd from cv (0.4.7) done - if cv groups > 5 (0.4.7) done - ploting b in color and black for confidence interval (0.4.7) done - mean nH for new models => field in PLSmodel