Intertek ASG Laboratory, Manchester, UK > Computational Chemistry Group

Computational Chemistry and Data Analysis

The Intertek ASG Computational Chemistry Group is an integral part of the Intertek offering with extensive expertise and experience in both traditional computational chemistry and also in helping technologists make best use of their complex data.

The services provided by the group fall into the following categories:

Computational Chemistry

Email ASGlab@intertek.com for more information

State-of-the-art software packages can be used to accurately calculate molecular properties. Many of these properties mirror those that can be measured experimentally. Through informed choice of methodology, the results of calculations can be used to predict molecular features, interpret experimental data and understand molecular effects and behaviour.

Physical Properties

• Fast predictive methods
• Based on extensive literature data
• Properties include pKa, logP, logD and solubility
• Physical Properties Prediction web page
• Physical Properties Measurement web page

Magnetic Properties

• First-principles calculations
• NMR chemical shifts and coupling constants
• ESR hyperfine coupling constants
• Magnetic Properties Prediction web page
• NMR Analysis web page

Electronic Properties

• Atomic charges
• Molecular orbitals
• Ionisation (oxidation) potentials
• Electron affinities
• Electronic transitions (UV/vis)
• Electronic Properties web page

Vibrational Properties

• Infrared (IR) frequencies and intensities
• Raman frequencies and activities
• Vibrational circular dichroism (VCD)
• Raman optical activity (ROA)
• Vibrational Properties web page

Solid State Properties

• Analysis of published crystal structures
• Identification of preferred orientations, packing motifs and non-bonded interactions
• Simulation of powder diffraction patterns
• Computational prediction of molecular packing
• Identification and energy ranking of possible polymorphic forms
• Solid State Properties Prediction web page
• Crystallography Analysis web page

Data

Email ASGlab@intertek.com for more information

We work on the principle of there being four distinct but linked data stages. At each of these stages, the differing processes require the application of specific tools, knowledge and experience. The stages cover the generation, management, analysis and modelling fo data. Most applications span at least two of these stages.

Scientific Data Management and Visualisation

• Enhanced data collection and storage
• Data consolidation from diverse repositories
• Validation of data to ensure consistency
• Advanced numerical tools for analysis
• Advanced graphical tools for visualisation
• Scientific Data Management and Visualisation web page

Design of Experiments and Statistical Analysis

• Statistical design of a series of experiments
• Analysis of results to give objective conclusions
• Screening of variables to identify effects
• Optimisation of experimental processes
• Retrospective analysis of experimental data
• Design of Experiments and Statistical Analysis web page

Informatics Modelling and QSAR

• Understand and solve problems through the use of information
• Applicable to most scientific areas: cheminformatics, bioinformatics etc.
• Analyse molecular and analytical data using chemometrics
• Predict molecular properties based on structure using QSAR
• Informatics Modelling and QSAR web page

Training, Consultancy and Problem Solving

Email ASGlab@intertek.com for more information

We make extensive use of the standard desktop office suite (including Excel and Access) in addition to more specialised software. Our in-depth knowledge of all of these packages enables us to provide both a regular Excel for Scientists course and also more bespoke courses. Training and consultancy can be delivered by face-to-face programmes or by a variety of web enabled tools tailored to the needs of customers in international businesses.

Excel for Scientists Course

• Dealing with scientific data in Excel
• Awareness of advanced Excel capabilities
• Hands-on experience of common tasks
• Focussed towards scientists day-to-day data
• Delivered by scientists for scientists
• Excel for Scientists Course web page

Additional Services

Email ASGlab@intertek.com for more information

Molecular Graphics

• High quality molecular visualisations
• Ray-traced for photo realism
• Illustrative or based on actual data
• Most images produced to request
• Fast turnaround and competitive pricing
• Molecular Graphics web page