Hyphenated Data Visualization

ACD/SpecManager has been augmented with a matrix visualization module to facilitate the assessment of complex chromatographic data such as HPLC/DAD and other hyphenated techniques. In addition, this module provides support for any data set having a dual nature where columns and rows of the data matrix can be interpreted as different types of experimental curves (e.g., UV-Vis spectra and chromatograms or IR spectra and kinetic curves).

This dedicated interface for visualizing three-dimensional hyphenated data gives you a wide overall perspective and helps you interactively extract useful information from the data. For example, obtain the total intensity plot for a data set, and compare it to different spectral slices corresponding to different elution times.

I) Data can be transferred to the ACD/SpecManager matrix visualization module from either ACD/UV-IR Processor, ACD/ChromProcessor, or even ACD/1D NMR processor. As well as the usual format support provided by the respective processors, note that complex matrix data can be imported and exported to MATLAB® Eigenvector DSO (*.mat) and ACD/Labs Matrix ASCII (*.txt) format, which can act as generic data interchange formats.

II) Display hyphenated data using different points of views provided through four possible layouts:

• Contour Map
• Dual Plots
• Map and Plots
• Aligned Plots

Contour Map Layout
The 'Contour Map' mode provides a global point of view of the entire dataset rather than extracted curves such as spectral slices or total intensity chromatogram (Fig.1).

Fig.1.

Dual Plots Layout
The 'Dual Plots' mode offers the standard view of spectral and chromatographic plots one upon the other without the contour map. For example, it may output a UV-Vis spectra corresponding to selected times on an integral chromatogram (Fig.2).

Fig.2.

Map and Plots Layout
The 'Map and Plots' mode lets you show both the contour map and dual plot windows above it aligned by one of the corresponding axes (Fig.3).

Fig.3.

Aligned Plots Layout
Similar to the "Map and Plots" layout, the "Aligned Plots" layout shows plots and the map together but with different orientations. The plots are placed along the corresponding axis so that one of them is displayed vertically (Fig.4).

Fig.4.

III) Customize the color scheme and gradient in the contour map to indicate intensity or concentration levels revealing important quantitative information (Fig.1,3,4).

This permits you to control the visual analysis of concentration levels on the contour map to highlight features of interest.

IV) Extract special curve plots from the spectral or chromatographic domains (Fig.2-4)

• Total intensity (integral) chromatogram
• Maxplot/Minplot
• Slices such as Spectra or single wavelength chromatograms

V) Overlay multiple curves in either the spectral or chromatographic domain (Fig.2-4) to

• Visually assess peak purity by spectral similarity
• Estimate analyzability by spectral difference
• Find the most informative or selective wavelengths

VI) Manage slices interactively

Simply drag the vertical lines along the axis to change the slice position.

VII) Annotate a point or rectangular area on the contour map or a region (Fig.5)

VIII) Measure distances on the map or plots

IX) Send technique specific raw data to the corresponding processor modules for advanced processing and analysis

Since hyphenated data generally combines two different techniques, the module permits you to push raw data belonging to the core constituent techniques to their respective processors. For example, for LC/DAD this would mean that the LC part could be sent to ACD/ChromProcessor and the DAD (UV) to ACD/UV-IR Processor (Fig.5).

Fig.5.

X) Send curves in the plots (integral or single-wavelength chromatograms, maxplot, spectral slices, etc.) to the corresponding Processor module for further analysis and storage

XI) Create camera-ready professional reports using ACD/ChemSketch, or copy the window content to another Windows application