10 Result(s)
within
K. Magnus Åberg
Characterization and Evaluation of Materials
-
Article
Open AccessElucidation of chromatographic peak shifts in complex samples using a chemometrical approach
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 c...
-
Article
Open AccessNon-target time trend screening: a data reduction strategy for detecting emerging contaminants in biological samples
Non-targeted mass spectrometry-based approaches for detecting novel xenobiotics in biological samples are hampered by the occurrence of naturally fluctuating endogenous substances, which are difficult to disti...
-
Article
Open AccessDiscrimination of conventional and organic white cabbage from a long-term field trial study using untargeted LC-MS-based metabolomics
The influence of organic and conventional farming practices on the content of single nutrients in plants is disputed in the scientific literature. Here, large-scale untargeted LC-MS-based metabolomics was used...
-
Article
Open AccessA concept study on non-targeted screening for chemical contaminants in food using liquid chromatography–mass spectrometry in combination with a metabolomics approach
A generic method to screen for new or unexpected contaminants at ppm levels in food has been developed. The method comprises an acidic acetonitrile extraction, detection with ultra-high-pressure liquid chromat...
-
Article
Strategy for quantifying trace levels of BMAA in cyanobacteria by LC/MS/MS
The cyanobacterial neurotoxin β-N-methylamino-l-alanine (BMAA) is an amino acid that is putatively associated with the pathology of amyotrophic lateral sclerosis/Parkinsonism–dementia complex (ALS-PDC) disease. I...
-
Article
Automated annotation and quantification of metabolites in 1H NMR data of biological origin
In 1H NMR metabolomic datasets, there are often over a thousand peaks per spectrum, many of which change position drastically between samples. Automatic alignment, annotation, and quantification of all the metabo...
-
Article
Time-resolved biomarker discovery in 1H-NMR data using generalized fuzzy Hough transform alignment and parallel factor analysis
This work addresses the subject of time-series analysis of comprehensive 1H-NMR data of biological origin. One of the problems with toxicological and efficacy studies is the confounding of correlation between the...
-
Article
A solution to the 1D NMR alignment problem using an extended generalized fuzzy Hough transform and mode support
This paper approaches the problem of intersample peak correspondence in the context of later applying statistical data analysis techniques to 1D 1H-nuclear magnetic resonance (NMR) data. Any data analysis methodo...
-
Article
The correspondence problem for metabonomics datasets
In metabonomics it is difficult to tell which peak is which in datasets with many samples. This is known as the correspondence problem. Data from different samples are not synchronised, i.e., the peak from one...
-
Article
Proof of principle of a generalized fuzzy Hough transform approach to peak alignment of one-dimensional 1H NMR data
In metabolic profiling, multivariate data analysis techniques are used to interpret one-dimensional (1D) 1H NMR data. Multivariate data analysis techniques require that peaks are characterised by the same variabl...
