A fast region of interest algorithm for efficient data compression and improved peak detection in high-resolution mass spectrometry.

Liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) is commonly used for identification of compounds in complex samples due to the high chromatographic and mass spectral resolution provided. In subsequent data processing workflows, it is imperative to preserve this resolution to fully exploit the data. "Region of interest" (ROI) algorithms were introduced as a better alternative to equidistant binning for compressing HRMS data because they better preserve the mass spectral resolution.

Signal Processing Workflow for Suspect Screening in LC × LC-HRMS: Efficient Extraction of Pure Mass Spectra for Identification of Suspects in Complex Samples Using a Mass Filtering Algorithm.

The data processing workflows for comprehensive two-dimensional liquid chromatography (LC × LC) hyphenated to high-resolution mass spectrometry (HRMS) operated in data-independent acquisition (DIA) are limited compared to their one-dimensional counterparts. A two-step workflow is proposed to extract pure mass spectra from LC × LC-HRMS. First, a mass filtering (MF) algorithm groups ions belonging to the same compound based on their elution profile similarity in the first (D) and second dimension (D).

Instrumental and theoretical advancements in pulsed elution-LC × LC: Investigation of pulse parameters and application to wastewater effluent.

Due to the decoupling of the first (D) and second (D) dimension in pulsed elution-LC × LC (PE-LC × LC), method development is more flexible and straightforward compared to fast comprehensive LC × LC where the dependencies of key parameters between the two dimensions limits its flexibility. In this study we present a method for pulse generation, which is based on a switching valve alternating between one pump that delivers the gradient and a second pump that delivers low eluotrophic strength for the pause state. Consequently, the dwell volume of the system was circumvented and 7.

Obtaining clean and informative mass spectra from complex chromatographic and high-resolution all-ions-fragmentation data by nonnegative parallel factor analysis 2.

A major challenge in processing of complex data obtained from chromatography hyphenated to mass spectrometry is to resolve chromatographically co-eluting compounds. In this study, we present a workflow for the resolution of ultra-high pressure liquid chromatography high-resolution mass spectrometry data obtained by the broadband data-independent acquisition MS operation (UHPLCHRMS). The workflow is based on a recently introduced algorithm for Parallel Factor Analysis 2 (PARAFAC2) that allows to enforce non-negativity on all the model coefficients.

A study of the spatial distribution patterns of airborne polycyclic aromatic hydrocarbons in crowberry (Empetrum nigrum) in Ilulissat, Greenland.

Polycyclic aromatic hydrocarbons (PAHs) are produced by anthropogenic activities, such as traffic and domestic heating. Due to their adverse effects to humans and natural habitats, the presence of PAHs in the environment needs to be monitored. Plants are known as natural accumulators of persistent organic pollutants (POPs) and can therefore be used for the monitoring of PAHs emitted into the environment.