Pedro F.M. de Sousa

Pedro Marques De Sousa


Visa sidan på svenska
Works at Department of Materials and Environmental Chemistry
Telephone 08-16 24 36
Visiting address Svante Arrhenius väg 16 C
Room A 315
Postal address Institutionen för material- och miljökemi 106 91 Stockholm

About me


Presently, a PhD student in Analytical Chemistry at Stockholm University, starting from 2015, with an academic background as BSc in Chemistry from University of Algarve (Portugal), and MSc in Analytical Chemistry (Erasmus Master’s in Quality in Analytical Laboratories - EMQAL), from University of Cádiz (Spain), Central South University (China), and University of Bergen (Norway).


Research field


My PhD study at Stockholm University has been dedicated to Analytical Chemistry, and more specifically to the field of Chemometrics. My philosophical scientific abstract related to the field, for the moment, is:

“In Analytical Chemistry there is, and in principle, there will always be, room for methodologic improvements.  Chemometrics and programming languages have been demonstrated as great improvements in this matter.”


On-going projects


  • Developing an Aductomics software program (MATLAB) for semi-untargeted data analysis, where neutral losses may help to characterize DNA adducts via window data independent analysis (DIA) liquid chromatography and tandem mass spectrometry.
  • Application of multiway data analysis, making use of ion mobility as another dimension added to liquid chromatography and mass spectrometry. This hyphenated technique is rather new, and its applications seem to be quite academic. However, there is a potential virtue as an extreme separation technique.



A selection from Stockholm University publication database
  • 2018. Pedro F. M. Sousa, K. Magnus Åberg. Journal of Chemometrics 32 (6)

    Random noise has been addressed as a cause of overfitting in partial least squares regression. A previous study pinpointed that one of the sources of overfitting resides in the calculation of scores due to the accumulation of noise in the diagonal of the variance-covariance matrix, and a modified partial least squares regression was proposed with the removal of this diagonal prior to the score calculation. Here, a further modification of the NIPALS algorithm is proposed, with the same ability to overcome overfitting due to noise, but algebraically more similar to the original NIPALS. The results indicate that it is possible to get more reliable auto-prediction R-2 with a cross-validation performance close to that of the original NIPALS algorithm.

  • 2018. Pedro F. M. Sousa, Angela de Waard, K. Magnus Åberg. Analytical and Bioanalytical Chemistry 410 (21), 5229-5235

    Chromatographic retention time peak shifts between consecutive analyses is a well-known fact yet not fully understood. Algorithms have been developed to align peaks between runs, but with no specific studies considering the causes of peak shifts. Here, designed experiments reveal chromatographic shift patterns for a complex peptide mixture that are attributable to the temperature and pH of the mobile phase. These results demonstrate that peak shifts are highly structured and are to a high degree explained by underlying differences in physico-chemical parameters of the chromatographic system and also provide experimental support for the alignment algorithm called the generalized fuzzy Hough transform which exploits this fact. It can be expected that the development of alignment algorithms enters a new phase resulting in increasingly accurate alignment by considering the latent structure of the peak shifts.

  • 2017. Henrik Carlsson (et al.). Chemical Research in Toxicology 30 (5), 1157-1167

    Electrophilic compounds/metabolites present in humans, originating from endogenous processes or exogenous exposure, pose a risk to health effects through their reactions with nucleophilic sites in proteins and DNA, forming adducts. Adductomic approaches are developed to screen for adducts to biomacromolecules in vivo by mass spectrometry (MS), with the aim to detect adducts corresponding to unknown exposures from electrophiles. In the present study, adductomic screening was performed using blood samples from healthy children about 12 years old (n = 51). The frequencies of micronuclei (MN) in erythrocytes in peripheral blood were monitored as a measure of genotoxic effect/genotoxic exposure. The applied adductomic approach has been reported earlier by us and is based on analysis of N-terminal valine adducts in hemoglobin (Hb) by liquid chromatography tandem mass spectrometry (LC-MS/MS). High resolution MS was introduced for refined screening of previously unknown N-terminal Hb adducts. Measured adduct levels were compared with MN frequencies using multivariate data analysis. In the 51 individuals, a total of 24 adducts (whereof 12 were previously identified) were observed and their levels quantified. Relatively large interindividual variations in adduct levels were observed. The data analysis (with partial least-squares regression) showed that as much as 60% of the MN variation could be explained by the adduct levels. This study, for the first time, applies the combination of these sensitive methods to measure the internal dose of potentially genotoxic chemicals and genotoxic effects, respectively. The results indicate that this is a valuable approach for the characterization of exposure to chemical risk factors for the genotoxic effects present in individuals of the general population.

Show all publications by Pedro Marques De Sousa at Stockholm University

Last updated: February 13, 2020

Bookmark and share Tell a friend