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Multicomponent Data Analysis

The development of multidetection analytical instruments, such as HPLC-DAD, GC-IR, GC-MS, LC-MS, FT-IR, etc., represents an important progress in analytical chemistry. The analysis of such complex data demands efficient methods for extraction of pertinent information.

Three major questions usually arise when dealing with such data:
  1. How many analytes contribute to the measured signal in the different time and spectral regions?
  2. Which analytes are present in the sample?
  3. What are the concentrations of the analytes?
Xtricator is a unique software package suited for quantitative and qualitative analysis of this type of data.

Raw Data Plot

Plot of raw data

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Two different types of methods are available in Xtricator; Direct methods and Iterative methods. These methods are interactive and Xtricator guides you through an inductive reasoning process, leading ultimately to the answers to the questions posed above. The Iterative methods are easy to use, and will often lead to a satisfactory result. The Direct methods need more user interaction but may sometimes provide more accurate result. The Direct methods are based on latent variables. No assumptions about peak shapes, etc are made.

A central tool in Xtricator is the ETA plot. ETA is an abbreviation for eigenstructure tracking analysis. This plot is used to determine the number of analytes in every region of the data. Together with other tools, ETA is used to construct a rank map. This map displays the information about number of analytes in all regions and is utilised to resolve the data (finding the contribution from each analyte).


Using Xtricator™, you can resolve the recorded data into the contributing parts. Below, you will see the chromatographic and spectra profiles of the analytes which together make up the overlapping signal shown above. The profiles can then be compared to library profiles for positive identification of the different analytes.

Chromatographic Profiles Spectroscopic Profiles

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Peak purity problems

Sometimes one encounters systems where a minor peak is embedded in a large one. This is often referred to as peak purity problems. Although the measured peak only contains signal from two compounds, it can be very difficult to identify and quantify the minor component. Xtricator contains methods specially designed to cope with such systems. Their use can even help you to discover previously undetected interferents and pollutants!

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