Journal: PLoS ONE

Article Title: PG-Metrics: A chemometric-based approach for classifying bacterial peptidoglycan data sets and uncovering their subjacent chemical variability

doi: 10.1371/journal.pone.0186197

Figure Lengend Snippet: (A) The synthetic target with pulses centred at desired locations, the synthetic target is generated using the Gaussian function. (B) Heatmap of the simulated data sets using the msalign algorithm, as with the previous case the obtained results are clearly unsatisfactory. (C) Heatmap of the data sets obtained from msalign analysis on different segments. (D), (E) and (F) clearly show that msalign generates artefacts i.e. number of segments even in the middle of chromatogram with no data (i.e. missing values).

Article Snippet: In literature, a few alignment approaches are reported, e.g. correlation optimised warping (COW) [ – ], interval correlation shifting (icoshift) [ – ], msalign a MATLAB-bioinformatics tool [ ], dynamic time warping (DTW) [ , – ] and parametric time warping (PTW) [ – ].

Techniques: Generated

Journal: Journal of Proteome Research

Article Title: Comparing Top-Down Proteoform Identification: Deconvolution, PrSM Overlap, and PTM Detection

doi: 10.1021/acs.jproteome.2c00673

Figure Lengend Snippet: In order to characterize variation introduced by deconvolution, we generated output from five different deconvolution pathways for the same input data, directing these outputs to msAlign format for identification by TopPIC. Bruker maXis data were processed by all pipelines except for ThermoFisher Xtract, and ThermoFisher Orbitrap data were processed by all pipelines except for Bruker DataAnalysis.

Article Snippet: Excluding singly charged precursors, the msAlign files created through Bruker DataAnalysis yielded an interquartile precursor charge range from +11 to +27.

Techniques: Generated