SIMPLISMASimple-To-Use Interactive Self-Modeling Mixture Analysis
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After constant background correction, masking of the diamond artifact, and treatment with SIMPLISMA, pure component spectral and concentration profiles for water, the hydroxyl amine active ingredient and alcohol amine can be obtained as shown in Figure 4.
The SIMPLISMA algorithm is particularly useful for mixture deformulation where the chemistry or spectroscopy of a sample is unknown (or only partially known).
The results obtained from SIMPLISMA also can provide valuable guidance in preparing and interpreting more complex chemometric models.
In a sense, the SIMPLISMA algorithm bridges the gap between process and analytical chemists.
The combination of FTIR with diamond ATR sampling and SIMPLISMA interpretation successfully demonstrated to WaferTec's engineers an ability to derive sample assay and the presence of trace impurities from a series of randomly selected process samples with no externally derived sample condition knowledge.
We have shown two complex matrix applications where SIMPLISMA was able to detect and resolve components in commercial mixtures using analytically sensitive ATR-IR spectra.