Essential FTIR - Infrared Spectroscopy Software

FTIR Software. Power Tools for your Infrared Spectra.

User Interface

Intuitive modeless tool-box based design increases productivity by minimizing navigation
Easy to learn because all data manipulations use a similar interface
Tabbed data workspaces help to organize work sessions
Save and restore complete work sessions
Undo changes to data to any level
Integrated with windows explorer for use as a file viewer
Powerful interactive spectral display features for visual analysis of data
Powerful batch processing capabilities allow the user to easily create sequences of commands in order to automate repetive tasks

Data Display

Spectra data display includes interactive expand, roll and zoom
Autoscale X, Y, or X and Y
Control over the display colors including the color of individual spectra in a window
Data can be displayed in Full-Screen mode for increased resolution
Live cursor position read-out in data units
Overlay, stack, and superImpose display modes for visual comparison of spectra
Export spectral display to standard graphics file formats, including metafiles
Accepts files dropped from Windows Explorer

Free Infrared File Viewer

The file viewing features of Essential FTIR are still available after the trial period has expired. Data in all supported file formats can still be viewed. In this mode, the available features are limited to those that relate to file viewing. These tools are enabled in the free viewer mode:

FDM Library Search

Report Generation

Reports are generated in .rtf (Rich Text File) format, which can most word processors can read and write, including Word and WordPad (aka write.exe)

Tabulated results can be exported to Excel, Files, or to the clipboard.

Data Handling

Built-in file browser with data preview
Built-in file finder
Full automatic audit trail support keeps track of and documents all changes to data
The audit trail is automatically saved with the data
Save and restore complete work sessions
Workspaces (the data windows and all the data contained in them) can be saved to disk for later recall
Spectral Search and user libraries
Library Search: a library in EFTIR is simply a directory containing datafiles
Search is performed in the background, allowing the user to continue with other tasks
View and edit file header information
Edit datapoints directly in a built-in spreadsheet and instantly preview the result
Spectral data can be exported directly into Excel spreadsheets
Spectral data can be exported to .csv (comma-separated value ASCII) files
Infinite-level undo of all data changes

Reference Spectra Databases (Libraries)

Hundreds of Thousands of reference spectra are available from:

Fiveash Data Management www.fdmspectra.com
STJapan: www.stjapan-usa.com
NICODOM: www.ir-spectra.com

When ordering STJapan or NICODOM databases, specify the format to be "Galactic - Grams/32 & SpectralID".

In addition, Essential FTIR can search WinFIRST libraries and Sadtler User Libraries, and can search against directories of individual files.

Essential FTIR includes a complete library search tool with user-defined region searching, many search algorithms, and customizable reports.

Spectral Manipulations

Zap Spectral Regions
Zap spectral regions, with zeros or interpolated lines, with the capability of adding noise back into the zapped regions
Manual Baseline Correction
Automatic Baseline Correction
Manual Spectral Subtraction
X-Axis Shift and Stretch
Take derivatives of spectral data
FFT, ratio, absorbance, transmittance conversions
FFT: Fast Fourier Transform of interferograms, with control over zero-filling, apodization and phase correction
Convert data between Absorbance, Transmittance, and Diffuse Reflectance formats
5 to 99 point smoothing, with Savitsky-Golay, moving average, Hannig and Hamming window methods
Interpolate / Decimate to change the resolution of the spectral data
Manual Interactive Spectral Subtraction
Automatic Spectral Subtraction optimized over a user-selected region
Offset data by constant
Scale data by constant
Truncate to change the spectral data limits
Kramers-Kroning transform using the Maclaurin method
Raman Shift correction: with user supplied excitation frequency
ATR Correction: Attenuated Total Reflectance correction with user control over angle of incidence and refractive indices
Normalizations: Normalize the data to a minimum, a range, or using Vector Normalization
Match spectra: set a group of spectra to have the same starting and ending values and number of data points

Synthesize Data

Average / Add / Add with weights lists of individual datafiles to create new data
Interactively add peaks to data by stretching data points
Edit data: edit datapoints directly in a spreadsheet and instantly preview the result
Create synthetic spectra from user-supplied peak tables with optional noise, baseline offset and baseline slope
Generate Blackbody spectra with Radiance or Photon distribution for a given temperature
Change header fields for corrupted or incorrectly converted files

Data Analysis

Compute integrated areas of spectral regions
Peak Picking automatically tabulates the peaks in a spectrum
Peak Measurement: computes peak height using user-supplied peak endpoints
Signal-to-Noise: computes signal-to-noise ratio over user-defined limits
User Library Search: search unknown spectra against libraries of data.
User Library Search: can search against Spectral ID libraries too.

Scripting, Programming and Automation

EFTIR embeds the open-source Python programming language, which is widely used in scientific program. Python includes modules for advanced numeric programming and data processing. EFTIR can accomodate custom data processing by its ability to execute scripts written in Python.
Powerful built-in batch processing. Users can create sequences of processing steps without having to write any programming code. A sequence editor makes it easy to automate repetitive tasks.
Remote control for integration in multi-instrument applications. EFTIR has a built-in network socket interface that is used to accept commands from remote programs. The remote program can be running on the same computer or any computer on the network.

Supported File Formats (and their common file extensions)

Grams (Galactic, Spectra-Calc) (.spc)

HP-IRD GC-IR files (.cgm)

Bruker (.0, .1, etc)

Perkin Elmer (.sp)

Spectacle (.irs)

Mattson WinFIRST (.abs, .ras, .igm, etc)

Analect (.asf, .aif, .bkh, .bkl)

Buck Scientific (.scn)

Digilab (.bsp)

Varian (.bsp)

Comma-Separated-Values (.csv)

Spectral ID libraries (.isl)

WinFIRST User Libraries

Sadtler User Libraries

MKS Instruments (.lab)

ASCII (x,y) pairs (.csv, .tbl, .asc, etc)

New file formats can be supported free of charge. Contact essentialftir@tds.net for information

Partial Least Squares (PLS)

Partial Least Squares (PLS) is a Multivariate Calibration technique for quantifying the concentrations of analytes in unknown samples. PLS for eFTIR was developed in collaboration with some of the world's leading practitioners of this powerful analytical tool. Essential FTIR PLS is a complete and feature-rich implementation for PLS method development, deployment, and analysis.

An advantage of PLS is that you do not have to model all components in a mixture, but you do have to have spectra of mixtures of varying concentraionts of all the components you want to measure.

PLS is installed automatically with Essential FTIR, but is licensed as an add-on. It will work for a 30-day evaluation period just like Essential FTIR; after that an add-on license is required.

There is a manual and tutorial. The context sensitive help is installed with Essential FTIR. The equivalent .pdf file and the PLS tutorial data are available for download at http:\\www.essentialftir.com\tools.html.

Classical Least Squares (CLS)

Classical Least Squares (CLS) is a Multivariate Calibration technique for quantifying the concentrations of analytes in unknown samples, and is particularly useful for analyzing vapor phase data. The biggest advantage of CLS is that it only requires the pure component spectra, not the spectra of mixtures of the various components. A disadvantage is that you have to model all components in the mixture.

CLS is installed automatically with Essential FTIR, but is licensed as an add-on. It will work for a 30-day evaluation period just like Essential FTIR; after that an add-on license is required. The CLS package includes a stand-alone prediction component that can be used by other programs to analyze samples.

There is a manual. The context sensitive help is installed with Essential FTIR. A sample CLS method can be downloaded from http:\\www.essentialftir.com\tools.html.

Supported Instruments

These instruments are supported by Essential FTIR

Midac (built-in)

Manning Applied Technology (downloadable plugin)

Interspectrum (downloadable plugin)

PolyChromix Pod and Phazir (downloadable plugin)

Mattson Instruments Galaxy, Genesis, RS95 and Sattelite

Other instruments can be added free of charge. Contact essenntialftir@tds.net for information

Align, Background, Sample and Repeat Sample data collection modes
Control over datafile naming and storage with built-in automatic backup to remote drives
Other instruments can be supported. Contact essenntialftir@tds.net for information