PROCESS CHEMOMETRICS
LABORATORY
@ CERES
SOFTWARE
TAMES - Topological Analysis of Metabolic Structures. A software package to study local structures in biological networks.
• Dias, P.A.N., M.S. Reis, P. Martins, A. Salvador, Identifying Strong Statistical Bias in the Local Structure of Metabolic Networks - The Metabolic Network of Saccharomyces cerevisiae as a test case, BIOINFORMATICS 2015. Lisbon 12-15 January 2015.
Predictive Analytics and Comparison (PAC) framework. (Matlab package). This package was devised for helping practitioners building their predictive analytics models in “data rich/knowledge poor” scenarios, where a priori knowledge is insufficient to select a suitable prediction method.
• Rendall, R., M.S.Reis. Making Informed Decisions in “Data-Rich/Knowledge Poor” Scenarios – the Predictive Analytics Comparison framework (PAC). Submitted.
• Rendall, R., A.C. Pereira, M.S. Reis, Advanced predictive methods for wine age prediction: Part I - a comparison study of single-block regression approaches based on variable selection, penalized regression, latent variables and tree-based ensemble methods. Talanta. 171 (2017).
SIMULATORS
BDSim
BDsim – A Benchmark Simulator for Process Data Generation. The context is the biodiesel production through the transesterification reaction of oil by methanol, in continuous mode. This process was accurately modeled and simulated, including a wide variety of upsets that may occur at different levels: process, sensors, and actuators. Each process fault is modelled in a rigorous way to make the simulator a realistic test bed for advanced data-driven algorithms. Furthermore, faulty scenarios not covered by current simulators were incorporated, such as intermittent faults and equipment degradation phenomena. The user has freedom to select the faults to simulate as well as their timing and magnitude. The code is fully compatible with both Matlab and Octave. BDsim is publicly available, registered under the GNU General Public License.
DATASETS
The following simulators and data sets can be made available upon request:
Network data simulator. Based on a gene network model.
• T.J. Rato, M.S. Reis, Computers & Chemical Engineering, 71 (2014) 307-322.
• T.J. Rato, M.S. Reis, J. Process Control, 24 (2014) 905-915.
• T.J. Rato, M.S. Reis, Chemom. Intell. Lab. Syst., 142 (2015) 255-264.
• T.J. Rato, M.S. Reis, Chemom. Intell. Lab. Syst., 142 (2015) 265-275.