QASoft - mouse click gas analysis

 QASoft is an expert system designed by Dr. Philip Hanst to analyze multi gas mixtures using his life long expertise in the art and science of environmental gas analysis. Dr. Hanst has computerized the tricks of the trade that a spectroscopist needs to use and consider when analyzing a gas mixture. There are special bands for a compound that are make it easier to identify and quantitate a component in a mixture of gas soup. There is a recommended order of analysis for compounds that make life easier. The techniques for determine baseline, where and what to subtract and methods of water and carbon dioxide compensation are just some of the expertise that Dr. Hanst provides with GASoft and the books that go along with the software. 

GASoft is a must have reference for any person doing gas analysis using FTIR.

"QASoft is an automated quantitative analysis program developed by Infrared Analysis, Inc. that enables the measurement of all infrared-active gases. This program reduces the practice of gas analysis to the making of a few clicks with a mouse. Even complex mixtures of gases that have overlapping infrared spectra can be analyzed with parts-per-billion sensitivity.

The program operates within GRAMS/32 (vers. 7) (which is THERMO-GALACTIC's laboratory software program) and is accessed through an Infrared Analysis, Inc. workbook.

QASoft A contains Spectral Libraries in the following degrees of spectral resolution: 0.25 cm^-1, 0.5 cm^-1, 1 cm^-1 and 2 cm^-1. (Including extra Water & CO2 spectra, the CD-ROM disk contains over 1123 spectra files.) These spectra permit the computation of concentrations from a sample spectrum without the need for any other calibration. The calibration is inherent in these reference spectra. In analyzing for the 310 compounds, the only chemical the user will need to handle is his sample.

In QASoft A, concentration information is extracted from the spectrum by a technique known as Region Integration and Subtraction (RIAS). RIAS is an automation of the traditional spectroscopist’s method of making qualitative measurements in which areas under spectral features are calculated and compared. Band areas are compared not by the former method of hand and eye, but by the computer. The program not only does this better than a human being, but it also removes the spectrum of the measured compound from the sample spectrum. The data system will continue on through as many compounds as are designated in the program.

With RIAS, one can measure any compound that has an available reference spectrum. QASoft A also allows calculations from the classical least squares method (CLS). The CLS technique may be preferred in cases of overlapping spectra when all absorbing compounds are known. RIAS, however, can be more versatile than CLS in that it can handle cases of overlapping complex spectra when there are unknown contributors.

Air analysis presents an especially difficult problem because of the heavy burden of atmospheric water vapor. Water lines appear throughout the spectrum and even if they are fully subtracted away, they leave "dead spots" in the spectrum that can cause analytical errors. In this kind of case, RIAS is especially effective.

Since RIAS can operate in narrow spectral regions, water avoidance is feasible for nearly all compounds. Each compound to be measured needs to have an integration region written into the header of the reference spectrum. The left and right sides of the integration band are specified, along with a zeroing region. The computer draws a straight zero line across the integration region, measures the Y values with the reference to the zero line, and then adds them up. It does this for both sample and reference spectra. The comparison of the two integrals then gives the concentration of the gas, along with the subtraction factor that will properly remove the spectrum of the compound from the sample spectrum. The computer then carries out the subtraction. Although the integration operates only in a narrow spectral region, the subtraction removes the entire spectrum of the compound. The Instruction manual for QASoft A gives a detailed discussion of the art of selecting integration and zeroing regions.

RIAS can succeed where other quantitative analysis methods will fail.  RIAS can take advantage of fine structure in spectra. RIAS works best when measuring narrow spectral features such as: spikes(Q-branches), shoulders of bands, small bundles of lines, or even individual lines. The use of narrow spectral regions is not especially detrimental to the sensitivity of the measurements because the spectral information is concentrated in the sharp features. The use of sharp features also promotes discrimination between compounds with overlapping spectra.

"QASoft A" Action Buttons
 

QASoft Info		Calls up the QASoft banner showing version & registration information and a tech support contact number.
Alph. Index		Presents an alphabetical listing of all compounds in the database, with chapter letters and molecular weights.
Resolution		Interchanges all operations between the four available resolution databases.
Database		Gives access to all the digitized reference spectra classified in 20 chapters according to chemical type.
Spec Info		Permits call-up and change of the quantitative analysis parameters for any of the database spectra or other spectra the operator may want to use for analysis.
Make Spec		Allows the operator to create synthetic spectra by combining spectra from the database, using various weighting factors.
Browse		Permits an operator-controlled search through the database to identify unknown lines or bands in a sample spectrum.
Absorbance		Creates absorbance spectra from single-beam spectra while eliminating the false high absorbance values that result from noise-created negatives.
Analyze SC		Brings up the RIAS program for measurement of the compounds in the sample, chosen one at a time.
Analyze Seq		Brings up the RIAS program for measurement of a designated sequence of compounds.
Water		Subtracts a water reference spectrum from the sample spectrum.