RemoteAnalyzer - A Generic Open Access Solution for MS

Scott J Campbell1 and John H Moncur1

1SpectralWorks Ltd, The Heath Business & Technical Park, Runcorn, UK

First Published: ASMS 2007 

Introduction

The key to providing any service is to make it accessible. In the way that open access made routine NMR analysis readily available to the analyst or student, RemoteAnalyzerTM is able to do the same for mass spectrometry. Traditionally this has been happening in industry with bespoke software packages. Presented here is an off the shelf, cross vendor solution that has been successfully deployed in an undergraduate academic environment.

The School of Chemistry at Southampton University provided one of the first open access MS systems in academia for undergraduate use. RemoteAnalyzer has been adopted to strengthen this offering in key areas such as manageability, scalability and efficiency. The system uses a ‘zero footprint’ web enabled application to provide simple, flexible and real time sample submission and data review. Further data mining is available by using local installations of the AnalyzerProTM data analysis software where required.

Usability and Familiarity

Figure 1 shows the RemoteAnalyzer sample submission page for a typical user. Users can be configured to have specific permissions as required. A familiar web style user interface is used irrespective of the underlying host instrument. In this way, users are presented with a consistent look and feel to sample submission and interaction with the service. Users may arrange for multiple injections from a single sample vial if required.

Simple point and click menus allow for sample submission and reviewing of results of completed sample analyses as well as editing of user settings. Instrument or Method Centric?

Sample submission can be either instrument or method centric. In the former, the chemist is able to select the specific instrument that they want to run their sample (s) on. In the latter, they select the method they want to run and the system will direct them to the most relevant instrument based on technique and availability. This can be configured on a per user basis.

Instrument or Method Centric?

Sample submission can be either instrument or method centric. In the former, the chemist is able to select the specific instrument that they want to run their sample(s) on. In the latter, they select the method they want to run and the system will direct them to the most relevant instrument based on technique and availability. This can be configured on a per user basis.

Authorised users can registered samples for analysis from anywhere if they have the relevant permission status. A separate requirement for sample confirmation on the instrument can be enabled or an auto-confirmation routine may be selected. This option is under the control of the RemoteAnalyzer administrator account.

Figure 1. RemoteAnalyzer User Sample Login

Management System set-up and Tracking

A typical Administrators screen for RemoteAnalyzer is shown in Figure 2. From this page many options can be selected using the point and click menus such as user accounts, instrument configuration and method set up. RemoteAnalyzer works in conjunction with the native instrument software to provide a simple to use top level interface. Reports can be customised to provide management information such as instrument utilization or user/group activity. As an example, this flexibility would allow the implementation of an automated billing service.

Data Acquisition and Processing

Data acquisition is carried out using the native instrument software. The acquired data files are maintained entirely intact and remote from subsequent data processing. Data files are converted into a common file format optimised for file size and data processing speed. Processing methods are set up using AnalyzerPro and the secure results are made available on the server or passed to another location as required.

Controlling the native instrument software, RemoteAnalyzer sits on top to provide a simple and common user interface regardless of the underlying instrument. Reports can be customised to provide management information such as instrument utilization or user/group activity. As an example, this flexibility would allow the implementation of an automated billing service.

Figure 2. Administrators Page

Data Acquisition and Processing

Data acquisition is carried out using the native instrument software. The acquired data files are maintained entirely intact and remote from subsequent data processing. Data files are converted into a common file format optimised for file size and data processing speed. Processing methods are set up using AnalyzerPro and the secure results are made available on the server or passed to another location as required. Further data manipulation is available using local copies of AnalyzerPro. Figure 3 shows a typical interactive data processing window from AnalyzerPro. Full MS data processing capabilities, including integration with NIST library searching and target compound quantitation are available. Qualitative componentisation of complex chromatographic data using robust proprietary algorithms is a key feature of AnalyzerPro. These results may be held locally or passed back to the server. Copies of results and graphical output can be readily captured for reporting or publication.

Key Benefits

Once users are familiar with RemoteAnalyzer, there is no requirement to learn additional software. The need to learn multiple processes for different manufacturers instrument is removed. In a high turnover environment, such as undergraduate teaching, the reduction in training requirements from a single years intake of students may be enough to justify the initial expenditure in itself.

Figure 3. AnalyzerPro Interactive Data Processing

Management reports can be configured to provide usage statistics based on instrument, user, group or method. Automated internal and external revenue invoices or charges can be controlled.

The modular design of allows for the integration of new instrumentation, ionization techniques and methods as they become available.

Data archiving can be automated for both the native instrument data and the data processing results.

In combination with AnalyzerPro you can have a single unified software approach to the majority of you MS data processing requirements. 

Acknowledgements 

Dr. G.J. Langley and J.M. Herniman School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK.

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