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Merge pull request #129 from kyrasolaris01/GC-update
update multivariate curve res documentation
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docs/module_docs/featdet_multivariate_curve_res/featdet_multivar_curve_res.md

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# **Spectral deconvolution: Multivariate Curve Resolution**
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:construction: This module is being updated, which might affect its functionality
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!!! danger
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This module is not supported on macOS
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## **Description**
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:material-menu-open: **Feature list methods → Spectral deconvolution (GC) → Multivariate Curve Resolution**
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This **ADAP-based method** performs Spectral Deconvolution of detected peaks. It finds components (compounds, analytes, etc.) and determines their model peaks and fragmentation mass spectra.
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This **ADAP-based method** performs Spectral Deconvolution of detected features. It finds components (compounds, analytes, etc.) and determines their model feature and pseudo fragmentation mass spectra.
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The spectral deconvolution uses both constructed chromatograms and detected peaks. The feature list of constructed chromatograms is specified by selecting Specific peak lists for parameter Chromatograms, clicking on the ellipsis button, and choosing one or more lists with chromatograms in the popup window. The list of detected peaks is specified by selecting Specific peak lists for parameter Peaks, clicking on the ellipsis button, and choosing one or more lists with detected peaks in the popup window.
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The spectral deconvolution uses both constructed chromatograms and detected features. The feature list of constructed chromatograms is specified by selecting specific feature lists for parameter chromatograms and choosing one or more lists with chromatograms in the popup window. The list of detected peaks is specified by selecting Specific peak lists for parameter Peaks, clicking on the ellipsis button, and choosing one or more lists with detected peaks in the popup window.
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The Spectral Deconvolution consists of **two steps**:
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1. Entire retention time interval is split into deconvolution windows so that
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- Peaks produced by the same component or by coeluting components belong to the same deconvolution window,
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- Number of peaks in deconvolution window is significantly smaller than the total number of peaks.
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- Features produced by the same component or by coeluting components belong to the same deconvolution window,
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- Number of features in deconvolution window is significantly smaller than the total number of features.
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The deconvolution windows are displayed in the top plot of the preview, where small dash lines denote peaks in the (retention time, m/z)-plane, and peaks belonging to one deconvolution window have the same color. The vertical sequences of peaks usually mark the presence of one or several compounds, so it is important that those peaks are assigned to the same deconvolution window, i.e. they have the same color on the plot. The deconvolution windows are controlled by the **Deconvolution window width** parameter.
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The deconvolution windows are displayed in the top plot of the preview, where small dash lines denote features in the (retention time, m/z)-plane, and features belonging to one deconvolution window have the same color. The vertical sequences of features usually mark the presence of one or several compounds, so it is important that those features are assigned to the same deconvolution window, i.e. they have the same color on the plot. The deconvolution windows are controlled by the **Deconvolution window width** parameter.
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:warning: If deconvolution windows contain too many peaks, it will significantly slow down the spectral deconvolution computations, so the deconvolution windows should be as short (in the retention time domain) as possible.
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2. The algorithm infers the number of components in each deconvolution window and construct their model peaks and fragmentation spectra. The inferred number of components is controlled by three parameters: **Retention time tolerance (min)**, **Minimum Number of Peaks**, and **Adjust Apex Ret Times**.
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:warning: If deconvolution windows contain too many features, it will significantly slow down the spectral deconvolution computations, so the deconvolution windows should be as short (in the retention time domain) as possible.
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2. The algorithm infers the number of components in each deconvolution window and construct their model feature and pseudo fragmentation spectra. The inferred number of components is controlled by three parameters: **Retention time tolerance (min)**, **Minimum Number of Peaks**, and **Adjust Apex Ret Times**.
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## **References**
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!!! quote " "
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!!! info
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1. Pluskal, T., Castillo, S., Villar-Briones, A. & Oresic, M. MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data. _BMC Bioinformatics_ (2010). DOI: <a>10.1186/1471-2105-11-395</a>
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1. Robin Schmid, Steffen Heuckeroth, Ansgar Korf et al. Integrative analysis of multimodal mass spectrometry data in MZmine 3. Nature Biotechnology (2023), doi:10.1038/s41587-023-01690-2
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2. Smirnov A, Jia W, Walker D, Jones D, Du X: ADAP-GC 3.2: Graphical Software Tool for Efficient Spectral Deconvolution of Gas Cromatography—High-Resolution Mass Spectrometry Metabolomics Data. J. Proteome Res 2017, DOI: <a>10.1021/acs.jproteome.7b00633</a>
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The smallest time-gap between any two components.
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#### **Minimum Number of Peaks**
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#### **Minimum number of features**
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The smallest number of detected peaks to form a component.
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The smallest number of detected features to form a component.
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#### **Adjust Apex Ret Times**
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