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- Viviana Consonni, Roberto Todeschini, Manuela Pavan
- Journal of Chemical Information and Computer…
- 2002

Novel molecular descriptors based on a leverage matrix similar to that defined in statistics and usually used for regression diagnostics are presented. This leverage matrix, called Molecular Influence Matrix (MIM), is here proposed as a new molecular representation easily calculated from the spatial coordinates of the molecule atoms in a chosen… (More)

- Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica
- Journal of Chemical Information and Computer…
- 2002

In a previous paper the theory of the new molecular descriptors called GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) was explained. These descriptors have been proposed with the aim of matching 3D-molecular geometry, atom relatedness, and chemical information. In this paper prediction ability in structure-property correlations of GETAWAY… (More)

Due to the relevance that molecular descriptors are constantly gaining in several scientific fields, software for the calculation of molecular descriptors have become very important tools for the scientists. In this paper, the main characteristics of DRAGON software for the calculation of molecular descriptors are shortly illustrated.

Regression models with good fitting but no predictive ability are sometimes chance correlations and often show some pathological features such as multicollinearity, overfitting, and inclusion of noisy/spurious variables. This problem is well known and of the utmost importance. The present paper proposes some criteria that are to be fulfilled as conditions… (More)

- M Pavan, A Mauri, R Todeschini
- Analytical and bioanalytical chemistry
- 2004

Total order ranking (TOR) strategies, which are mathematically based on elementary methods of discrete mathematics, seem to be attractive and simple tools for performing data analysis. Moreover order-ranking strategies seem to be a very useful tool not only to perform data exploration but also to develop order ranking models, a possible alternative to… (More)

- V Mezzanotte, F Castiglioni, R Todeschini, M Pavan
- Bioresource technology
- 2003

Six alcohol ethoxylates (C5E2, C6E4, C7E4, C8E2, C8E4, C10E4) and two fatty acid esters were tested at lab-scale for degradation in anaerobic and aerobic conditions and oxygen uptake rate (OUR). Anaerobic removal of C5E2, C6E4 and C7E4 improved with increasing number of ethoxy groups (E) and decreasing length of the alkyl chain (C). Their aerobic removal… (More)

- Manuela Pavan, Roberto Todeschini, Marco Orlandi
- Annali di chimica
- 2006

Total order ranking methods are multicriteria decision making techniques used for the ranking of various alternatives on the basis of more than one criterion. The criteria, which are the standards by which the elements of the system are judged are not always in agreement, they can be conflicting, motivating the need to find an overall optimum that can… (More)

Introduction: Noise reduction is an important issue for SNR (Signal to Noise Ratio) maximization in MR measurements, therefore a low-noise amplifier should be used as first element in the spectrometer’s receive chain. Since the Noise Figure (NF) of an amplifier changes depending on the impedance seen by the amplifier at its input port, a matching network is… (More)

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