Post on 19-Jul-2020
RESULTS The results of a typical ‘single-sample’ open-access mass
confirmation analysis can be seen in Figure 2. It shows only the result
and the information required to confirm the result. The compound
identification is achieved by the mass spectrum and isotope pattern
and product ion information. As no DAD is available the purity is done
via the MS TIC. The user interface and processing workflow are
configurable and can be adapted to meet most open access needs.
The open-access solution can work in either a targeted or non-targeted mode. In targeted
mode one or more targets can be specified whilst in non-targeted mode no targets are
specified and the software determines the number of components in each sample and
there purity.
The final example in Figure 4 shows a 1D verification application in which background
prediction is used to aid in visualization of assigned NMR data.. It should be noted that
ACD/Spectrus Processor and the associated ACD/Labs Workbooks are all still available if
the user needs more tools for an in-depth look at either the raw or processed data.
CONCLUSION This software platform demonstrates how different types of analytical data together with
structural information can be captured, processed, and visualized in a simple and efficient
manner. As the processed data is stored within ACD/Spectrus DB all the information is
accessible for future use.
ACKNOWLEDGMENTS
Matt Lochansky, (formerly of) GSK, USA
David Hardy;1 Vitaly Lashin;2
Patrick Wheeler3, Pranas Japertas4 1ACD/Labs, Bracknell, UK; 2ACD/Labs, Toronto, Canada;
3ACD/Labs, San Diego, CA; 4ACD/Labs, Vilnius, Lithuania
An Innovative Software Solution for Multi-Vendor
Open Access Data
Visit ACD/Labs at
Booth 83
INTRODUCTION A large proportion of MS data acquired is for routine analytical purposes
such as mass confirmation in an open access environment. In most
cases the samples are relatively simple, and are analyzed to answer a
simple question, ‘Does sample A contain compound X?’ For laboratories
that acquire routine data and employ a range of instruments from
different vendors, the task of answering this question is complicated by
the array of software from the vendors.
Here we demonstrate an innovative web-based software solution,
designed specifically for routine analytical applications. GC-MS and LC-
MS data can be captured, processed, and stored in a single database.
The processed data is viewed in new interface, designed to provide
results in a clear and simple fashion. The minimal/optimum approach
enables the complex options and features to be hidden until requested.
Additionally, the data is ‘live’ and easily accessible, meaning it can be
searched and utilized within future analyses. It also combines chemical
structures and NMR data.
METHOD This software utilizes the capabilities of the ACD/Spectrus platform,
specifically Spectrus DB, and presents results in the new web-browser
based ACD/Spectrus Portal. The advanced back-end and interpretation
algorithms enable LC-MS data from a range of different vendors and
instrument types to be automatically captured and processed.
The separate stages are:
• Capture the raw data (LC-MS, NMR, chemical structures)
• Process the data
• Store in Spectrus DB
• View processed results in the Spectrus Portal
Since each implementation will have a slightly different configuration,
e.g., different repositories for structures, the capture and processing
logic can be tailored to meet individual needs. The overall workflow is
described in Figure 1.
The interface utilizes HTML5 and is accessible on multiple platforms
including Windows 7 and 8 (Surface and desktop), Apple, and Android.
Figure 3 shows an example where a plate of samples has been run. The identification
and purity is achieved via the ES+ TIC as well as integrating an extracted ion
chromatogram for each of the target compounds. The plate control provides a quick
overview of each of the samples and is color coded to show the results of the
identification and purity checks.
Advanced Chemistry Development, Inc. Tel: (416) 368-3435 Toll Free: 1-800-304-3988 Email: info@acdlabs.com www.acdlabs.com
Figure 2. Single sample open-access results.
Figure 3. Review results configured for multiple plates.
Figure 4. Review open-access NMR data.
Figure 1. The workflow for capturing, processing, and displaying the
analytical data.