[Spectroscopy Ninja] Spectroscopy Ninja
© 2016: Dr. Friedrich Menges
Software-Entwicklung
[SpectraGryph] Spectragryph
- optical spectroscopy software -
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Imprint
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Features coloured in green are completely new, compared to Spekwin32 v1.72.2. Most of the features already existing in Spekwin32 were also improved.
Data import
Data & Plot export
Plot/ View
  • AIT/ Analect (*.asf)
  • Analytik Jena: WinAspect software for Specord spectrometers (*.dat)
  • ANDOR: Solis software (*.sif)
  • Ascanis: Lambda-SPX/ VISIONlite software (*.dsp)
  • Avantes: AvaSoft 6.0, 7.0 software (*.tat, *.tit, *.trt, *.ttt)
  • Avantes: AvaSoft 8.x binary files (*.abs8, *.raw8, *.trm8, *.rfl8, *.irr8, *.abs8x, ...)
  • Avantes: AvaSoft 8.x kinetic series (*.str8)
  • Beckman Coulter: DU 600/7000 (*.scn, *.asc)
  • B&W Tec: BWSpec software (*.txt)
  • Bio-Rad: FTS 3000 MX FTIR spectrometer (*.csv)
  • Bruker: OPUS software (*.0, *.1, *.2, ...)
  • Bruker: OPUS software data point table (*.dpt)
  • ColVisTec: inline spectrometers (*.wl, *.dat)
  • GE/ Hewlett Packard: 8453 diode array spectrometer(*.csv)
  • GE/ HP/ Agilent: 8453 Chemstation binary spectra files (*.sd)
  • GE/ HP/ Agilent: 8453 Chemstation kinetic series (*.kd)
  • GE/ Biochrom: Ultrospec 2100/ SWIFT II (*.wsd)
  • Gemlab: GL Gem Raman (*.fak, *.rruff)
  • Hitachi UV Solutions (*.usd)
  • Horiba: Datamax software(*.prn)
  • Horiba: Labspec Raman spectra (*.ngs)
  • IKS: XDAP (*.spk)
  • JASCO: Spectramanager software (*.jws)
  • UV/VIS, NIR, IR, fluorescence and Raman spectra in JCAMP-DX 4.24/5.00 standard (*.dx, *.jdx)
  • MAS/ EMSA standard file format for XRF/EDS spectra after ISO 22029 (*.msa)
  • Milton Roy: Spectronic 3000 (*.asc)
  • NT-MDT Spectral Instruments: Raman spectra (*.mdt)
  • Ocean Optics: modular spectrometers (*.procspec)
  • Perkin Elmer: UV/VIS, NIR, FTIR, fluorescence & Raman spectrometers (*.sp)
  • Princeton Instruments: WinSpec 1.6 software ASCII files (*.prn)
  • Renishaw WIRE v4.x Raman spectra (*.wdf)
  • Roper Scientific / Princeton Instruments: WinSpec/WinView (*.spe)
  • RRUFF: Raman mineral database (*.rruff)
  • Scinco: Neosys 2000 UV-Vis spectrometer (*.csv)
  • Shimadzu: UV-1600, UV-1800 spectrometers (*.spc)
  • StellarNet: SpectraWiz software (*.abs, *.trm, *.ssm, *.irr, *.lib)
  • Thermo Electron: Helios Alpha spectrometer (*.csv)
  • THERMO Fisher: GRAMS software (*.spc)
  • THERMO Mattson: Genesis/ Galaxy FTIR spectrometers (*.ras, *.abs)
  • THERMO Nicolet: OMNIC FTIR spectrometers (*.spa)
  • THERMO Nicolet: OMNIC spectral database files (*.lbt, *.lbd)
  • Thermo Noran: WinTrace XRF spectra (*.spc)
  • USGS: spectral library files (*.asc)
  • Unicam: U450 spectrometer (*.csv)
  • Varian Cary 50 (*.csv)
  • Varian Cary 50, 60, 100, ... binary files (*.dsw, *.bsw)
  • VWR UV-1600PC spectrometer (*.wls)
  • WTW photoLab spectral (*.csv)
  • *.txt files from various sources (two-column single spectrum file)
  • the old Spekwin32 binary file (*.spv) & the new Spectragryph binary file (*.sgd)

    Call Spectragryph from the command line to open spectra into a common spectra tab of a single instance. Control this behaviour with \multipleinstances and \newtab switches.

Plot export as:

  • Windows Bitmap (*.bmp)
  • Windows Enhanced Metafile (*.emf)
  • Encapsulated Postscript (*.eps)
  • Portable Document Format (*.pdf)
  • Portable Network Graphic (*.png)
  • Scalable Vector Graphic (*.svg)
  • Windows Metafile (*.wmf)

Data export as:

  • THERMO Galactic/GRAMS *.spc file
  • JCAMP-DX file (*.dx)
  • the old Spekwin32 binary file (*.spv)
  • the new Spectragryph binary file (*.sgd)
  • ASCII file, 2 variations (*.dat and *.csv)
  • RRUFF Raman mineral database (*.rruff)

    Both, plots and data can be copied to the clipboard for insertion into Word, Excel, powerpoint & the like

Batch export as:

  • single file *.csv, *.dx, *.spc, *.sgd (maintain or change filename & path)
  • multi file *.csv, *.dx, *.spc, *.sgd (maintain or change filename & path)

Internal data transfer:

  • a "Transfer" button allows to simply move spectral data from spectra or acquisition windows towards automated processing or to spectral database search windows

 

  • select from a range of UI types
  • switch between ribbon style/ menues
  • multiple plot windows
  • duplicate plot windows
  • recent files & recent folders window
  • fast scaling, zooming, scrolling, panning, rescaling with mouse
  • lock axis range to custom values
  • Status bar at bottom displays current mouse position => fast reading of data points
  • X-axis: wavelength (nm or µm), wavenumbers, Raman shift, electron volts (eV or keV) and frequency (THz)
  • Y-axis: transmittance,reflectance, absorbance, rel. intensity, counts, counts/sec, a.u., log(1/R), Kubelka-Munk units, molar absorption coefficient and log(absorption coefficient)
  • Automated choice of axis types from spectral data files while opening
  • Change axis titles, axis labels & peak labels caption, font, font size
  • Grid mode
  • Spectra display with arbitrary colour, line type, line width, legend texts
  • direct access of spectrum properties in Plot ribbon
  • selection of color palettes for spectra
  • flip x axis
  • temporary hiding of spectra selection
  • remove hidden spectra
  • direct removal of spectra with CTRL + mouseclick
  • spectra stacking
  • multi-cursor for vertical readout
  • Automated peak labeling
  • "Spectroscope View" simulating visual appearance through spectroscope, with automated alignment for both views
  • Display of two-dimensional fluorescence spectra (EEM)
  • Drag&Drop of files for recognized file formats
  • Copy&Paste of arbitrary data gives instant plot
  • Open unknown binary files
  • change settings and save to registry for >100 options
Process
Transform
Analyze
Fluorescence/ EEM
  • baseline correction
  • advanced baseline correction
  • spike removal
  • remove a single peak by interpolation
  • normalize by peak
  • normalize by area
  • smoothing
  • advanced smoothing
  • standard normal variate correction
  • multiplicative scatter correction
  • detrending of global slope
  • apply x offset/ stretch
  • apply y offset/ stretch
  • cut off a spectrum part
  • change legend texts
  • sorting spectra up/ down
  • sorting spectra manually
  • remove last spectrum
  • remove spectra selection
  • remove all spectra
  • add spectra
  • subtract spectra
  • multiply spectra
  • divide spectra
  • average spectra (mean + median, grouping options)
  • merge spectra (automated grouping options)
  • calculate 1st - 4th derivative
  • calculate transmittance from intensity spectra
  • calculate reflectance from intensity spectra
  • calculate absorbance from intensity spectra
  • calculate Raman shift spectrum from wavelength spectrum + laser wavelength
  • Kubelka-Munk transformation for reflectance spectra
  • Log(1/R) transformation for reflectance spectra

 

  • create peak list with FWHM values
  • integration (interactive for a spectra series)
  • integration with individual baseline (interactive for a spectra series)
  • calculate concentration from spectrum
  • calculate concentration from weighing
  • calculate center of gravity (interactive for a spectra series)
  • film thickness determination (from white light interference spectrum)
  • "Extract data" tool: interactively extract up to 24 parameters from a series of spectra
  • emission sensitivity correction
  • assign excitation wavelength to fluorescence specra
  • excitation intensity correction
  • remove Rayleigh/ Raman scatter peaks from fluorescence spectra
  • subtract Blank EEM data set
  • calculate excitation spectra
  • show excitation emission matrix as 2D plot (contour plot, colour grid)
  • show excitation emission matrix as D plot (surface plot, iso-surface)
  • EEM display window type, with interactive 3D rotation, colouring options, display of contour lines
  • simultaneous live display of excitation + emission cross section for EEM view
Identify
Acquire
Evaluate
Automate
  • create Identify tabs
  • built spectral databases from all file formats
  • load OMNIC spectal databases
  • create & assign descriptor categories
  • define search algorithms from a set of search types and a multitude of options
  • combine search definitions and weight their result impact
  • load & save database files, search definitions
  • search & display reference entries
  • load sample files, assign search types
  • execute simultaneous database searches for multiple sample types
  • show an ordered results hit list, number of shown hits configurable
  • save and load search results
  • export search result/ hit list to Excel files
  • create automated PDF search reports
  • configure PDF search report header with personal information

unlimited databases only available with the Spectragryph-id software version!

  • create Acquire tabs
  • select device type:
    • Andor cams
    • Avantes devices
    • OceanOptics devices
    • Stellarnet devices
    • USB webcam
  • select device, if multiple devices present
  • connect to device
  • get, set and save device parameters
  • set exposure time
  • acquire live spectra in 5 modes:
    single shot | continuous | additive | burst | loop
  • set cycle time for loop mode
  • set measurement mode:
    • intensity, counts
    • transmittance
    • reflectance
    • absorbance
  • set & use dark & Blank spectrum
  • set reference spectrum
  • set number of averaging spectra
  • execute x axis calibration
  • use six live post-processing modes
  • set parameters for post-processing modes

    unlimited acquisition only available with the
    Spectragryph-on
    software version
    !

TBD in a future version

  • create Automate tabs
  • built processing sequence from 40 processing options
  • set parameters for each processing step
  • load processing sequence
  • save processing sequence
  • clear processign sequence
  • execute processing sequence
  • interrupt processign sequnce
  • run processing as hidden or with live view
  • show processing protocoll

 

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