CCS Libraries

Libraries derived from mass spectral data are used across a wide range of application areas to target specific sets of compounds within a variety of extracts. Examples of such targeted analyses are those routinely performed in toxicology, food, environmental, extractable and leachable screening studies. Due to the diversity of compounds targeted, it is often necessary to use analytical standards to generate application-specific library content. This information is then used to reduce the number of false detections and improve the review time efficiency for the analyst.

Library content can vary depending on the instrumentation and the experimental conditions under which the data for the standards are acquired. At a basic level, a theoretical library can be constructed that contains the neutral mass, chemical formula or structure of a collection of compounds. Although screening samples using such a metric limited library is likely to generate many false detections, it is this information that forms the basic requirements of library generation. Further analyte specific information can then be obtained from characteristic measured values to enhance the library content.

Waters have developed a library building strategy that enables the efficient generation of libraries from full-scan data, which is acquired using time-of-flight high-resolution and ion mobility mass spectrometry. The strategy enables data to be obtained such that precursors, product ions, adducts, collision cross section (CCS) values and retention time can be determined. All adduct-specific collision cross section (CCS) values measured can be used to further enhance library content. The addition of these measurements to the initial theoretical library significantly increases the specificity of the library.

The following libraries are available for download from Waters marketplace (signup required):

Building a Collision-Cross Section Library of Pharmaceutical Drugs Using the Vion IMS QTof Platform

Enhancing Analysis Specificity and Deconvolution of Natural Products Using a Positive Mode, Ion Mobility Mass Spectrometry Library

Interfacing Third Party Software Applications to Mass Spectrometry Data Systems: A Library Generation Example

The Development of A Natural Products Library Using Ion-Mobility Enabled Mass Spectrometry



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