CHEVAR · The chemical variance: building new bridges between mathematics and chemistry
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2005-11-01 → 2007-08-31
- EU contribution
- €149,276
- Participants
- 1
- Scheme
- EIF
Lines connect the coordinator with its partners.
Results in brief
Final Activity Report Summary - CHEVAR (The chemical variance: building new bridges between mathematics and chemistry)
The current project has made a significant advance in several fronts in the field of optimisation and data treatment of two-dimensional chromatography. A protocol has been developed for optimisation of flow-rates, column dimensions and modulation time in LCxLC. On the other, a new resolution metric (able to deal with non-ideal situations) has been developed and tested. This new resolution metric correlates with the chromatographer's appraisal when the quality of a chromatogram is evaluated. In the field of data treatment, a new concept, called "Chemical Variance", has been developed. This technique is aimed to facilitate the analysis of families of compounds in two-dimensional chromatography. Also, a method for peak detection in two-dimensional chromatography has been developed, and applied to both gas and liquid two-dimensional chromatography modes. Applications of this method have been found on the fields of proteomics and food analysis. Also, significant advancements have been made in the field of automation of data treatment, aimed to facilitate the data digestion produced in high-throughput experiments. More specifically, the method automates multivariate curve resolution techniques, used to separate the signals from individual compounds in second-order instruments.
Data: CORDIS, © European Union
Project objective
A new methodology for the analysis of data obtained from n-dimensional systems will be developed from different perspectives: (i) optimisation, (ii) data analysis and (iii) automation. Approaches (i) and (ii) are strongly related: the former will be focuse d on finding the best experimental conditions for the latter. Part (i). We will develop new resolution functions for optimisation purposes in n-dimensional separations. The basis of this new resolution function will be concept of Net Analyte Signal (NAS). Part (ii). A new philosophy for data analysis is proposed. Instead of decomposing the matrix of data into sources of mathematical variance, a new concept, called chemical variance " will be used. This new approach will focus on the computation of the dev iations of the data from chemical retention models. This will avoid the constraint of bilinearity, which is an essential requirement when common multivariate techniques (e.g. PLS, PARAFAC) are applied. This approach will be applied to the analysis of very complex mixtures, for which the property of bilinearity does not always hold (e.g. distributions of polymers, biosystems). Part (iii). The last part of the project will be devoted to the automation of the process. The aim is to build a software package ori ented to be used by non-experienced users, broadening the applicability of the ideas developed in the proposal."
Original text from CORDIS.
Participants
- UNIVERSITEIT VAN AMSTERDAM · AMSTERDAMCoordinatorNetherlands
Links
Data: CORDIS, © European Union