v0.1.51

Overview

Fixed critical bug with importing mass spectrometer (MS) data with selective ion monitoring (SIM) from Agilent (.D) data files.

v0.1.5

Overview

Major update. Numerous bug fixes and additional features.

Import

• Added support for Agilent GC/FID data files.
• Experimental method for importing data from most Agilent detectors (FID, DAD, ELSD, ADC, etc.)
• Import method for .mzXML files moved to development folder.
• Fixed minor import bug with Agilent mass spectrometry files.

Centroid

• Major performance improvements with centroiding mass spectrometry data.
• Fixed errors with centroiding very large data files.

Visualize

• Lots of bug fixes and improvements to plotting functions.
• Additional options added for plotting chromatography data.

Other

• New update method to fetch updates from https://www.github.com/chemplexity/chromatography.
• Functions now display progress and details in the MATLAB command window.
• Reformatted in-source documentation.
• Added method for calculating MD5 checksum of a file.

v0.1.4

Overview

Compatibility update for MATLAB 2015a. Improvements to class methods and minor bug fixes.

Centroid

• Added centroid method to available class methods. Use for binning raw mass spectrometer data acquired in full scan mode.

Other

• Fixed issues with layout and scaling in the visualize method.
• Removed 'DataStructure' from available methods. Moved to 'Chromatography' class internal methods as 'obj.format'.

v0.1.3

Overview

Huge improvements in performance and numerous bug fixes. New methods for parallel computing and importing/exporting data.

Parallel Computing

• Compute baselines and smooth raw data in parallel. Performance gains scales with amount of data being processed. Requires the Parallel Computing Toolbox from MATLAB.

Import

• New method for importing '.mzXML' files. Currently limited to file information and total ion chromatograms.
• Importing raw data now much faster for Agilent (.D), Thermo (.RAW), and netCDF files (.CDF).
• Added more support for Thermo '.RAW' files (i.e. more instrument models, MS/MS data).

Export

• New method added for exporting data as '.CSV' files.

Visualization

• Significant improvements in ion labeling of mass spectra and more customization options for generating mass spectra.

v0.1.2

Overview

Major code refactoring, numerous bug fixes, improved code performance. New method for data smoothing/denoising. Complete redesign of core data structure for better accessibility. More options added to visualization method. Additional support for Thermo ‘.RAW’ data files.

Smoothing

• Asymmetric least squares smoothing filter added to core methods. Algorithm is robust and blazing fast. Smooth millions of data points in seconds.

Data Structure

• All new core data structure. Redesigned for more intuitive, less verbose access to various layers of raw data. All methods fully updated to be compatible with new data structure.

Visualization

• New options for more customization of figures. Control the vertical offset between spectra, padding between axes/spectra, line coloring and line width.

Import

• Thermo ‘.RAW’ files now included in core import methods. Added support for full MS1 dataset.

Other

• Fixed numerous bugs in the peak detection and curve fitting methods. Updated in source documentation and standardized formatting. Improved user input parsing and options handling.

v0.1.1

Overview

Bug fixes, performance improvements, and new methods.

Import

• Preliminary support for Thermo '.RAW' files. Import currently limited to time and total intensity values.

Centroid

• Efficient data reduction of mass spectrometry data through centroiding the ion intensity values. Helps eliminate small variations in recorded mass values due to measurement error.

Mass Spectra

• Generate publication quality mass spectra complete with ion labeling.

v0.1.0

Overview

Object oriented approach to chromatography data processing in MATLAB. The Chromatography class provides a high-level syntax for carrying out complex tasks on large datasets. Major features in this release include:

Import

• Load raw mass spectrometry data into the MATLAB workspace. Supported file formats include: Agilent ('.D', '.MS') and netCDF ('.CDF').

Baseline Correction

• Asymmetric least squares baseline correction of large amounts of chromatography data. Perform baseline correction on thousands of chromatograms in seconds.

Curve Fitting

• Fast peak detection and curve fitting using an exponential gaussian hybrid model. Method includes peak area determination and residual analysis of fitted curves.

Visualization

• Generate publication quality figures of chromatography data. Provides a number of customization options for data selection, positioning, and layout.