Chromatography software

Chromatography software is called also Chromatography Data System.[1] It is located in the data station of the modern liquid, gas or supercritical fluid chromatographic systems.  This is a dedicated software connected to an hardware interface within the chromatographic system, which serves as a central hub for collecting, analyzing, and managing the data generated during the chromatographic analysis.

The data station is connected to the entire instrument in modern systems, especially the detectors, allowing real-time monitoring of the runs, exhibiting them as chromatograms. A chromatogram is a graphical representation of the results obtained from the chromatographic system. In a chromatogram, each component of the mixture appears as a peak or band at a specific retention time, which is related to its characteristics, such as molecular weight, polarity, and affinity for the stationary phase. The height, width, and area of the peaks in a chromatogram provide information about the amount and purity of the components in the sample. Analyzing a chromatogram helps identify and quantify the substances present in the mixture being analyzed.

Integration & Processing

The major tool of the chromatographic software is peaks "integration". A series of articles describes it: Peak Integration Part 1,[2] Peak Integration Part 2,[3] Peak Integration Part 3.[4] The parameters inside the chromatography software which affect the integration are called the Integration events.[5]

Peak integration in any chromatographic software refers to the process of quantifying the areas under the peak's curve in the chromatogram. The area under the peak is proportional to the amount of that particular component in the sample.

Here are the basics of peak integration in a chromatographic system:

  1. Peak Identification: Before integration, the peaks corresponding to different components in the sample need to be identified, based on their retention times. This is typically done by comparing the observed peaks with known standards or reference data.
  2. Baseline Correction: Establish a baseline for the chromatogram, which represents the lowest signal level along the time axis next to the peak. The baseline represents the noise and background signal. Taking into account the baseline level allows an accurate integration, because it takes into account any drift or fluctuations in the baseline.
  3. Peak Integration parameters and settings: Use appropriate algorithms to integrate the peaks in the chromatogram. Adjust integration parameters and settings as needed, such as noting peak width, noise threshold, and baseline correction method, which determine where the peak starts and ends and its maximum point. Optimizing these parameters helps obtain accurate and precise integration results.
  4. Quantification: Once the areas under the peaks are determined through integration, the quantification of each component is performed. The integrated areas are compared to a calibration curve, created using standards' concentrations to calculate the concentration of each component in the unknown sample.
  5. Data Interpretation: The software analyzes the integrated data to draw conclusions about the composition, concentration, and purity of the sample. The integrated areas provide valuable information for various applications, including quality control, research, and analysis.
  6. Validation and Quality Control: It is important to ensure the accuracy and reliability of the integration process, by performing validation and quality control checks to the software itself. This may involve comparing integration results with known standards, replicating analyses, and assessing precision and accuracy[6]

Applications are also available for simulation of chromatography, for example for teaching, demonstration, or for method development &/or optimization.

Software Packages

Many chromatography software packages are provided by manufacturers, and many of them only provide a simple interface to acquire data. They also provide different tools to analyze this data.[7]

The following is a list of software and the (unexplained) tools that each provides. Please note that some of them were discontinued with the years.

Chromatography software
NamePublisherControlAnalysisTypeComments
GC-SOS[8]The 4S Co.NoYesGCsimulation-optimization
Malcom[9]SchlumbergerNoYesGC/GC-MS
ChemStation[10]AgilentYesYesLC/GC/LC-MS/GC-MSdiscontinued
EZChrom Elite[11]AgilentYesYesLC/GC
OpenLAB CDS[12]AgilentYesYesLC/GC/LC-MS/GC-MS
ChromeleonThermo ScientificYesYesGC/LC/IEX/MS
Empower[13]WatersYesYesGC/LC
OpenChrom[14]LablicateNoYesGC/LC/LC-MS/GC-MSopen-source EPL with commercial support
Atlas CDS[15]Thermo ScientificYesYesGC/LC
Clarity[16]DataApexYesYesGC/LC/MSindependent software
Mass Frontier[17]HighChemYesGC/LC/MS
MassLynx[18]WatersYesLC/MS
LabSolutions[19] ShimadzuYesYes LC/GC
PowerChrom[20] eDAQYesYes LC/GC/CE
ChromStar7[21] SCPAYesYes LC
PrepCon5[22] SCPAYesYes LC-Prep/MS
Unicorn 7.0[23] GE Life SciencesYesYes LC/GC/LC-MS/GC-MS
Trilution LC[24] GilsonYesYes LC/LC-MS
ChromNAV[25] JASCOYesYes LC
CHROMuLAN[26] PiKRONYesYes LC open-source[27] GPL
ChromaTOF[28] LECOYesYes GC/GC-TOF-MS
Peaksel[29] ElsciNoYes LC/GC, MS (SQD, QqQ, QTOF)/DAD/etc; web app, supports High Throughput Analysis
Mestrenova[30] Mestrelab researchNoYes LC/GC/LC-MS/GC-MS/SFC-MS vendor independent data analysis software
PF Chrom[31]AIST SoftwareNoYesGC/LCnonlinear peak fitting
CompassCDS[32] Scion InstrumentsYesYes GC/LC XML
QuantaSep[33] SepragenYesYes LC

See also

References
  1. Papas, Andrew N. (1989). "Chromatographic Data Systems: A Critical Review". C R C Critical Reviews in Analytical Chemistry. 20 (6): 359–404. doi:10.1080/10408348908050072. ISSN 0007-8980.
  2. "Peak Integration, Part 1: How It Is Done". Separation Science. 2021-02-09. Retrieved 2023-10-15.
  3. "Peak Integration, Part 2: If You Don't Like the Default Conditions". Separation Science. 2021-02-09. Retrieved 2023-10-15.
  4. "Peak Integration, Part 3:Common Integration Errors". Separation Science. 2021-02-09. Retrieved 2023-10-15.
  5. "Challenging Chromatographic Peak Integration". www.americanlaboratory.com. September 1, 2010. Retrieved 2023-10-15.
  6. McDowall, R. D. (2017). Validation of chromatography data systems: ensuring data integrity, meeting business and regulatory requirements. RSC chromatography monographs (2nd ed.). Cambridge: Royal Society of Chemistry. ISBN 978-1-84973-662-6.
  7. Mazzarese, Robert P.; Zipfell, Peter J.; Bird, Steven M.; Dong, Michael W. (2019). "Chromatography Data Systems: Perspectives, Principles, and Trends". LCGC North America. 37 (12): 852–865.
  8. GC_SOS website
  9. "Malcom on Schlumberger website". Archived from the original on 2011-12-31. Retrieved 2012-01-23.
  10. ChemStation on www.chem.agilent.com
  11. https://www.agilent.com/en/product/software-informatics/analytical-software-suite/chromatography-data-systems/openlab-ezchrom
  12. "Chromatography Method Development - OpenLab ChemStation | Agilent". www.agilent.com. Retrieved 2023-10-15.
  13. Empower on www.waters.com
  14. OpenChrom homepage
  15. Atlas CDS on www.thermoscientific.com
  16. Clarity on www.dataapex.com
  17. "Mass Frontier on www.highchem.com". Archived from the original on 2015-02-27. Retrieved 2015-02-27.
  18. MassLynx on waters.com
  19. "LabSolutions: Shimadzu (Shimadzu Corporation)". www.shimadzu.com. Archived from the original on 2018-02-14. Retrieved 2018-02-14.
  20. "ES280 PowerChrom Software : eDAQ".
  21. "ChromStar7 on scpa.de".
  22. "PrepCon5 on scpa.de".
  23. "Unicorn on GELifesciences.com".
  24. "Trilution LH 3.0 Media". pt.gilson.com. Retrieved 2018-12-10.
  25. "HPLC Software - ChromNAV 2.0 Chromatography Data System | JASCO". JASCO Inc. Retrieved 2018-12-10.
  26. "PiKRON - CHROMuLAN". www.pikron.com. Retrieved 2018-12-11.
  27. CHROMuLAN project at SourceForge.net
  28. "ChromaTOF Software". www.leco.com. Archived from the original on 2019-06-04. Retrieved 2019-06-04.
  29. "Peaksel Software". elsci.io. Retrieved 2019-11-13.
  30. "Mnova MS - Process, analyze and report Mass Analysis Data". Mestrelab. Retrieved 2021-04-19.
  31. "PF Chrom v5", AIST Software, 2020
  32. "Scion Instruments".
  33. https://www.sepragen.com/Products-Chromatography-Systems.html
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