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.