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Complex applications benefit from the increased prediction accuracy and sensitivity to outliers (e.g., unusual samples, process upsets) associated with a multivariate approach. Generating a decision tree around a classification model (predicting a sample category), a regression model (predicting a continuous property or concentration), or any combination of both model types allows predefined rules to be applied to complex problems. When coupled to a given instrument system, the result is a turn-key custom analyzer.
LineUp™ 3.5 is an alignment utility for chromatographic and spectroscopic data. LineUp will process files in several data formats, including Agilent ChemStation chromatography systems (*.CH files) and many other instrument systems (PerkinElmer TotalChrom, ThermoFisher Atlas, Waters Empower, Dionex Chromeleon, etc.) through the AIA data interchange format for chromatography (*.CDF files).
The software balances the necessary algorithmic requirements with a simple user interface and is used for:
- Data mining, visualization and organization;
- Classification analysis to identify the origin of a sample;
- Quantitative analysis to estimate a concentration or other property that is hard to measure more directly
- Unmixing signals to identify and apportion the component parts of a mixture
Chemometrics can be used to accomplish a variety of goals in the quality control laboratory or on the process line