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Introducing Spectra Projector |
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The Spectra Projector module displays the results of a Principal Component Analysis (PCA) and Fuzzy Clustering (FC) methods. In Spectra Projector, mass spectra are projected as points on a two-dimensional plane or a three-dimensional twistable space, according to user-selected principal components (PCA) or cluster combinations (FC). The objective of classification analysis is to find classes of spectra on the projection that exhibit common or similar properties. Spectra Projector also allows the user to place an external spectrum onto a projection in order to examine its class membership. |
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Generating Spectra Projector |
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A Spectra Projector window cannot be directly opened from the program desktop. It must be generated from the Spectra Classifier module, by selecting Principal Component Analysis or Fuzzy Clustering option and clicking the Classify Now button. You cannot alter classification results once they have been generated. If you want to remove a spectrum (point) from a projection plane, you must remove this spectrum from the input data, and then launch a new classification process. An unlimited number of Spectra Projector windows can be opened at any given time in the program. |
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Spectra Projector displays spectra as points on a 2D plane or in a 3D space. A combination of two principal components, which make up the 2D projection plane, can be selected in the tab control. If you are viewing PCA results using the 3D projection mode, you can select a combination of the three associated principal components. |
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The principle of PCA classification and Fuzzy Clustering (FC) is the reduction of the dimensionality of a spectral space to a level comprehensible to the human eye. Since a paper or screen plot is inherently 2D, the method of choice is usually 2D PCA or FC. However, if a 3D projection on a 2D computer screen is accompanied with motion, the user can perceive this simulation as 3D space. To increase the space feeling the 3D plots are interactive, i.e. the plot can be rotated with the mouse. Spectra Projector allows interactive 3D viewing of your data. |
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Opening and Saving of Classification Results |
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Mass Frontier allows you to save and open projection planes that have been generated with particular initial settings (transformation method and number of principal components). |
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Accessing Spectra from Spectra Projector |
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It is an important part of classification analysis to know which spectrum is represented by a point on a projection plane. As Mass Frontier links corresponding modules, spectra with structures or chromatographic components can be recalled from any projection plane. |
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Adding External Spectrum to Projection |
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The objective of principal component projections of mass spectra is to find classes of compounds with common or similar properties. Sufficiently separated classes can then be used to investigate the class membership of an unknown spectrum. Spectra Projector allows you to add an external spectrum, which was not used for classification, to the projection plane. If the added spectrum is clearly projected into a particular class region, you can assume that this compound has similar, usually structural, properties. |
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