[Spectroscopy Ninja] Spectroscopy Ninja
© 2016: Dr. Friedrich Menges
[SpectraGryph] Spectragryph
- optical spectroscopy software -
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Sept 27, 2017 Spectragryph version 1.2.5 released

New functions:
"Acquire" ribbon: support of Avantes devices
Reading of Avantes Avasoft kinetic series in *.str8 file format
Improved reading of Ultrospec *.wsd files: multifiles possible, true legend recognized from inside the file
Expanded range of recognized Shimadzu *.spc files, should work now for all files from the last 15 years or so.
Bug fixes:
Corrected behaviour of commandline switches. Was only right in trial version before.
Saving of acquired live spectra with correct filename and type
Export of acquired Raman spectra into *.dx files with correct measurement type designation

Aug 24, 2017 Spectragryph version 1.2.4 released

New functions:
"Acquire" ribbon: timestamp with millisecond resolution
New "Transfer"-Button in "Spectra" ribbon and "Acquire" ribbon, to send spectra to Automate tab for processing or to Identify tab for material identification
Reading of Renishaw spectral files in *.wdf file format
Bug fixes:
Stellarnet control now also for modules with 512 and 1024 pixels
Correct scaling for emission spectra in "Spectroscope View", no more need to normalize
Minimize button back to work
Bugfix for opening of old *.spv spectral files

Aug 14, 2017 Spectragryph version 1.2.3 released

New functions:
"Acquire" ribbon: support of Ocean Optics devices
Bug fixes:
"Acquire" ribbon: averaging only active with activated checkbox
"Acquire" ribbon: some spectrum property fields now get filled for live spectra (method, exposuretime, laser wavelength, ...)

Aug 09, 2017 Spectragryph version 1.2.2 released

New functions:
"Acquire" ribbon: support of Stellarnet devices
"Acquire" ribbon: support of Andor cameras
"Acquire" ribbon: x axis calibration function, transforms pixels to wavelength or even directly to RamanShift
"Acquire" ribbon: get, set, load and save device parameters
"Acquire" ribbon: new acquisition mode: "additive"
Bug fixes:

June 29, 2017 Spectragryph version 1.2.1 released

New functions:
Bug fixes:
smoother display of spectra with large linewidths (bug introduced with v1.2.0)
Showing all calculated peak labels (bug introduced with v1.2.0)

July 26, 2017 Spectragryph version 1.2.0 released

New functions:
"Automate" tab implemented, providing the definition and execution of processing step sequences with any number of spectra
"Acquire" tab implemented, provding spectrometer hardware control and live spectra acquisition, starting with USB webcam as first device type
Reading of EMSA/ MAS spectra (*.msa), standard file format for XRF/ EDS data
Reading of AIT/ Analect *.asf spectral files
Reading of Hitachi UV Solutions *.usd spectral files
Reading of parameter sections into Logtext area for MSA, JCAMP-DX and RRUFF files
Reworked "Batch Export" function, added 4th export file format (*.sgd)
All recognized file formats now allowed for correction curves in Fluorescence/ EEM area
"Extract Data": output of spectral range and single value x value
Bug fixes:
"Extract Data": improved behaviour (plot & calculation) when using "center of gravity" on narrow peaks
"Center of gravity": correct calculation for very narrow peaks. Really using individual baselines
Improved zooming, scrolling behaviour when using both "stacked view" and "custom boundaries"
Correct calculation of "Merge spectra" for Raman spectra and spectra coming in wavenumbers
Correct calculation of final data point for derivatives with pre-smoothing
Install file: program linkage to Spectragryph *.sgd file forat was broken
Improved reading of WinSpec *.spe files, in case of Raman type
Improved reading of Shimadzu *.spc files
EEM display: error display with mouse tracking removed

June 13, 2017 Spectragryph version 1.1.2 released

New functions:
Bug fixes:
Reading of binary Beckman Coulter *.scn files works again
Removed the "CTRL+Z" shortcut, as there is no undo function
Creating a 2D EEM plot from a series of spectra has now CTRL+ALT+Z shortcut
No error on creating a 2D EEM plot from a series of spectra, when no spectra present
Consistent behaviour of "Hide" button & dropdown control
Correct spectrum trace emphasized when clicking legend text while hidden spectra present
Loading conversion dll for ANDOR *.sif files only when file opeing takes place => eventual "msvcp100.dll troubles" will not prevent software start
Identify features: streamlined behaviour, capturing erroneous inputs, showing some more hourglasses on lengthy procedures

May 29, 2017 Spectragryph version 1.1.1 released

New functions:
Duplication of tabs
Remove a single peak (by linear interpolation)
Set fixed x/y axis boundaries, activate with "Custom boundaries"
Reading of B&W Tek BWSpec spectral files (*.txt)
Reading of Varian Cary WinUV binary spectral files (*.dsw, *.bsw)
Reading of NT-MDT Spectral Instruments binary Raman files (*.mdt)
Updated listing of file formats.
Bug fixes:
More consistent behaviour of "Floating Legend" option, global setting applies everywhere
Update of spectrum number display (lower status bar) after removal with CTRL+Click
Correct plot update after "advanced baselining"
Improved reading of Nicolet OMNIC *.spa files
Improved reading of Bruker OPUS files, Raman files get recognized
Reading of JCAMP-DX spectra with "XY..XY" datatype works again

May 15, 2017 Spectragryph version 1.1 released

New functions:
"Identify" tab implemented, providing spectral database creation, spectral search of unknown samples and search report generation
Reading of OMNIC spectral database files (*.lbt, *.lbd)
Recognition of measurement method on reading of spectral files
Reading the parameter section for Horiba *.ngs files, calculation fo y values as counts/sec for Raman type spectra
Opening spectral files by calling Spectragryph from the command line ("DOS window"), into a single instance for multiple calls (per default).
Command line switches \multipleinstances und \newtab for controlling file opening behaviour
During installation, Spectragryph is defined as default program for opening *.spv and *.spg spectral files. This allows to open files by doubleclicking them in Windows Explorer.
List of file types in FileOpen dialog now alphabetically ordered (by manufacturer)
Lower boundary for transmittance values changed from 1E-6 to 1E-10
Bug fixes:
Entering negative values allowed for "x Offset/Stretch" and "y Offset/ Stretch" functions
Removing spectra from reading Spekwin32 *.spv files works now.
Display of transmittance spectra after using "advanced baseline" corrected
Lower boundary feature activated again for "Peaks&FWHM" function
Improved reading of Nicolet OMNIC *.spa files
Correct behaviour of "Show Grid" after disabling it in preferences

March 20, 2017 Spectragryph version 1.0.7 released

New functions:
Read & save the new binary multi-spectrum Spectragryph file format (*.sgd)
Read spectral data files with *.txt file extension (assuming two-column, single spectrum data)
Reading the "Logtext" part of *.spc files and extracting information, saving the logtext for *.spc and *.sgd files
New parameters for "Extract Data": x,y,z position
Editable tab names for all "Views"
"Transform to Raman shift" now accepts negative start values (for showing anti-Stokes area)
Lower boundary for transmittance values changed from 1E-6 to 1E-10
Bug fixes:
Peak finding didn't work reliably for minima
"area under curve" calculation from "Extract Data" function always used "individual baseline" first, neglected user selection
Line position for center of gravity didn't update after user interaction
Some parameters for "advanced baselining" were not remembered after closing the baseline settings window
Removed interference with short keys (DEL, BACKSPACE, ...) when entering values into edit fields
Fixed erroneous peak position value when using transmittance scale in "Extract Data" function
Fixed error message after showing/ hiding legend
Web address in "About" window works now
Saving of *.spv files improved (method gets also saved)
Improved reading of *.spc files, Avantes *.irr8 files, Horiba *.ngs files, Jena Analytik WinAspect files and Roper Scientific *.spe files

Feb 14, 2017 Spectragryph version 1.0.6 released

New functions:
Fully implemented support of this x axis types: electron volt (eV), kilo-electronvolt (keV), frequency (THz)
Fully implemented support of this y axis types: counts, counts/sec, arbitrary units, Kubelka-Munk units, log(1/R) units
Reading of Thermo Noran Wintrace XRF spectral files (*.spc)
Log(1/R) transformation for reflectance spectra
Fontsize for peak labels now changing together with axis labels
Improved preset boundary values for "Spectrum part cut off" function
Bug fixes:
Switching plot's x axis from µm to nm now works smoothly
Export as JCAMP-DX (*.dx): now really always with '.' as decimal separator
Improved reading of erroneous Avantes *.raw8 files
Improved installation routine for support of Andor*.sif files
Improved reading of RRUFF database files (*.rruff) with long header
Resolved file format collision for Thermo Mattson *.abs, StellarNet *.abs and Avantes *.abs8 files
Improved reading of Avantes Avasoft 8.x files, making compatible to new Avasoft version

Jan 31, 2017 Spectragryph version 1.0.5 released

New functions:
Reading of timestamp information for Agilent 8453 *.kd kinetic series
Kubelka-Munk transformation for reflectance spectra
Multiplicative scatter correction (MCS) for chemometrics preprocessing of NIR files
Standard normal variates (SNV) for chemometrics preprocessing of NIR files
Detrending of global slope, for chemometrics preprocessing of NIR files
Showing popup explanation for advanced baselining & smoothing
Peak Labels: lower limit is now "2" for x, y digits setting
Bug fixes:
Export as JCAMP-DX (*.dx) always using "." as decimal separator
Improved reading of USGS reflectance spectra (U.S. Geological Survey, https://speclab.cr.usgs.gov/spectral-lib.html)
Improved reading of Horiba Labspec *.ngs spectra files
Improved reading of HP/ Agilent 8453 *.sd spectra files

Jan 26, 2017 Spectragryph version 1.0.4 released

New functions:
EEM plot with movable, hideable legend
Tabs with spectra plots get numbered names, for better distinction
Colour palettes: removed white, yellow, light components for better visibility and printability
Bug fixes:
Cut off spectrum part: allow entry of negative values as boundaries
Change background colour: immediate colour change after selection
Spectrum plot: Grid & Axis colour gets adapted on background colour change, for better visibility
Normalize (area): correct results for spectra with "Raman Shift" x axis type
Advanced Baseline: improved positioning of linear baselines
Spectrum plot: y axis tick values with proper amount of positions and less rounding
Spectra tabs: error-free opening a new tab after closing all tabs before
Peak labels: now works also for cut-off tabletop peaks
Reading ANDOR files: on some systems, Spectragryph didn't start at all, due to DLL dependencies. Should work now on all systems and read ANDOR *.sif files

Jan 17, 2017 Spectragryph version 1.0.3 released
New functions:
Spike Removal: option for maximum spike width
Averaging: "numbering-based" grouping option
Reading of ANDOR Solis spectral files (*.sif), works on single- & multi-frame files and kinetic series
Reading of HP/ Agilent 8453 Chemstation kinetic series (*.kd)
Reading legend texts of HP/ Agilent 8453 Chemstation multifiles
Reading of Avantes multichannel files with differing pixel numbers between channels
Reading timestamps for WinAspect kinetic series
File extension gets removed from legend texts,when filename is used as legend text
Clicking on a spectrum scrolls legend to show spectrum name if many spectra loaded
Advanced Baselining: 5x increased speed for large spectra (> 5000 data points)
Improved reading speed 25x for Agilent 8453 *.sd files
Updated supporter list in About section
Bug fixes:
Extract Data: now takes the highest instead longest-wavelength peak when using the peak position parameter
Batch Export: works now with all parameter combinations
Switching x axis type from wavenumbers to wavelengths sometimes resulted an error message
Clicking on spectrum or legend text now triggers all required changes within the Plot ribbon
Improved behaviour for peak finding
Dec 22, 2016 Spectragryph version 1.0.2 released
New functions:
Reading of binary files from Analytik Jena's WinAspect software for Specord spectrometers (*.dat)
Direct removal of spectra when clicked with CTRL + mouseclick
Hide spectra with CTRL+mouseclick in "Hide Spectra" mode
Remove hidden spectra in "Hide Spectra" mode
Spectra averaging with mean or median function
Semi-automated grouping options for spectra averaging (similar to spectra merging)
Zoom/Pan/Selection options with mouse now shown as message window after click on Info button
Bug fixes:
Improved spectra averaging for spectra with differing x axis ranges
Dec 17, 2016 Spectragryph version 1.0.1 released
New functions:
Reading of Thermo Mattson WinFIRST *.abs binary files.
Reading of HP / Agilent 8453 Chemstation *.sd file (single spectrum, multi spectrum, no kinetics)
Reading of Horiba Labspec *.ngs files (Raman spectra)
Reading of Avantes Avasoft v8.x files (*.abs8, *.raw8, *.trm8, *.rfl8, *.irr8, *.abs8x, ...)
Peak finding improved with cubic fit for sub-pixel accuracy, used in three places
Merging of spectra with big or little overlap or gaps inbetween, multiple selection options
Install file is now code signed with a dual sign code signing certificate for improved installation on Windows
Advanced Baselining: Parameters are live shown in the window for better repeatibility
Button Hints: "show time" increased from 2.5 to 5 sec for better readability
Bug fixes:
Improved reading and better axis type recognition for files from Nicolet OMNIC, JASCO, Bruker OPUS
Changing "app style" made more consistent
Cursor was sometimes stuck within plot view
Integration/ Extract Data: individual baseline was not really individual, works now
Axis types were ignored while reading Spekwin32 *.spv spectra
Copy from clipboard: now recognizes "," when there is "TAB" as thousands separator
Nov 11, 2016 Spectragryph version 1.0 released
Spectragryph is an all-new software, and at the same time based on proven algorithms developed for Spekwin32 over 15 years. This is the first entry of the Spectragryph change history, and I am sure it will change the history of spectroscopy software.


© 2001-2017: Friedrich Menges. Last Change: 27 September, 2017
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