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PF Small-Angle X-ray Scattering Beamline
PF小角散乱ビームライン
高エネルギー加速器研究機構
　　　　物質構造科学研究所


〒305-0801 茨城県つくば市大穂1-1

MOLASS - A software for SEC-SAXS data processingHEADLINE



MOLASS (Matrix-based Optimization with Low rank factorization for Automated analysis of SEC-SAXS) is a tool for analysis of SEC-SAXS data with intelligent strategy. It can automatically analyze the data measured in SEC-SAXS experiment.


Main function

  1. Firstly superimposing UV-Vis. absorbance to SAXS intensity and modifying baseline variation.
  2. Automatic chromatogram modeling for the SAXS intensities to decompose the scattering components.
  3. Automatic Guinier analysis to all data.
  4. Calculation and output of the zero-concentration scattering profiles for ab initio modeling.
  5. In the environment where ATSAS is installed, not only the original algorithm but also the programs of ATSAS are performed automatically, and both results will be outputted.
  6. Data format (now available) : The file outputted by SAngler is supported.
  7. UV-Vis. absorbance data is not absolutely necessary (Support for the data measured at the other facilities and the offline devices).


Operation condition

Windows 10, 11 (64 bit only).

Reference

  • Yonezawa, K., Takahashi, M., Yatabe, K., Nagatani, Y. and Shimizu, N.
    MOLASS: Software for automatic processing of matrix data obtained from small-angle X-ray scattering and UV-visible spectroscopy combined with size-exclusion chromatography.
    Biophys. Physicobiol. 20, e200001 (2023). doi: https://doi.org/10.2142/biophysico.bppb-v20.0001
  • (Old)Yonezawa, K., Takahashi, M., Yatabe, K., Nagatani, Y. and Shimizu, N.
    Software for serial data analysis measured by SEC-SAXS/UV-Vis spectroscopy
    AIP Conf. Proc. 2054, 060082 (2019). doi: 10.1063/1.5084713

History

  • Ver 1.0.13 release. (2024/1/16)
  1. Revised the "Summary for Publication" sheet in the result Excel book file to better comply with the 2017 publication guidelines for biomolecular SAS.
  2. Enhanced the Preview by adding the Guinier/Dimensionless Kratky Plot.
  3. Optimized the UV-Xray mapping by simplifying the objective function.
  4. Enhanced the determination of matrix rank by adding RDR (Rg Difference Ratio) as a supplementary measure.
  5. Improved the analysis guidance by more carefully recommending the use of the decomposition editor.
  6. Fixed some minor bugs or inconveniences.
  7. Modified documentation.
  • Ver 1.0.12 release. (2023/6/30)
  1. Modified to record the wavelengths (baseline and picked points) and Q value used for generating the absorbance and scattering intensity chromatograms to the outputted molass.log and the Excel book file of the analysis results (analysis_report.xlsx).
  2. Changed Kratky Plots displayed in the GUI of MOLASS to Normalized (Dimensionless) Kratky Plots.
  3. Modified the function in "Data range" to allow trimming the wavelength range of UV-Vis absorption spectra in addition to SAXS profiles.
  4. Enhanced the baseline correction of UV-Vis absorption spectrum data by improving the automatic recognition process of wavelengths to avoid the emission lines from the deuterium lamp being used as a baseline.
  5. Corrected the misalignment of the drawn lines representing the peak range in the Guinier analysis sheet of the outputted Excel book file (analysis_report.xlsx).
  6. Fixed several minor bugs.
  7. Modified documentation.
  • Ver 1.0.11 release. (2022/12/7)
  1. Fixed a bug that caused a runtime error during analysis execution because MOLASS did not recognize ATSAS updates properly.
  2. Improved reading the initial value of "Path Length Factor" automatically for BL-10C/BL-15A2 beamlines at Photon Factory and BL38B1 beamline at SPring-8.
  • Ver 1.0.10 release. (2022/10/14)
  1. Improved preliminary recognition by focusing on peak regions separately.
  2. Improved automatic baseline correction by adding "None" option.
  3. Added "At a Glance" view to "Data Range" for quicker recognition.
  4. Added "Rank View" to the main dialog for easier determination of data matrix ranks.
  5. Fix a bug related to integral baseline correction.
  • Ver 1.0.9 release. (2022/4/6)
  1. Fixed a bug in the Preview, where the "Range" button always fails to open Range Inspection.
  2. Terminology change: the acronym CD has been renamed SCD - Score of Concentration Dependency.
  3. Fixed the problem involving ALMERGE usage, where raw input data, instead of baseline-corrected data, had been provided. (This bug had been present during the versions MOLASS 1.0.7 and 1.0.8)
  4. Updated ATSAS path recognition to support ATSAS 3.0.4 or later.
  • Ver 1.0.8 release. (2021/11/2)
  1. Fixed bugs in which changing the BPA option ON/OFF was not correctly reflected in the LRF results.
  2. Fixed bugs in which changing "Conc. Dependence" manually was not reflected in "Range Inspection" and "Preview".
  3. Improved elution trimming to avoid mapping failures between UV/X-ray elution curves in some exceptional cases.
  4. Relaxed the naming rule on UV data files from "*_UV.txt", etc. to the file extension "*.txt" only.
  5. Added "Average Maker" to SEC Tools for making averaged dataset.
  • Ver 1.0.7 release. (2021/08/10)
  1. Added warning messages when Guinier analysis may give low-quality results. Such warning message will also show in the summary tables of the analytical result.
  2. Improved manipulation distinction between Range Editor and Decomposition Editor by coloring the selected buttons.
  3. Improved recognition of flow-change points by checking UV data condition both at wavelength=280nm and 340nm.
  4. Added Guinier /Kratky plot in Range Inspector to enable users to better recognize low quality data condition.
  5. Added auto-suppressing of UV linear adjustment by checking low SCI - Single Component Indicator - to avoid improper correction results.
  6. Fixed several minor bugs.
  • Ver 1.0.6 release. (2021/06/08)
  1. Fixed some bugs in the "Mapping Dialog" that occurred when manually changing an auto-determined option.
  2. Fixed inconsistent processing when recognizing flow changes.
  3. Changed from datgnom to datgnom4 to fix degradation of analysis reports when upgrading from 2.8 to 3.0 of ATSAS.
  • Ver 1.0.5 release. (2021/05/28)
  1. (Urgent update) Fixed a fatal bug found in Ver 1.0.4 regarding the baseline correction function.
  2. Modified documentation.
  • Ver 1.0.4 release. (2021/05/21)
  1. Adjusted the function of rank control.
  2. Fixed a memory leak related crash problem by controlling garbage collection properly.
  3. Improved ATSAS version selection GUI to make users be able to easily change the adopting version.
  4. Fixed several minor bugs.
  5. Modified documentation.
  • Ver 1.0.0 release. (2021/02/16)
  1. Software name is changed from "Serial Analyzer" to "MOLASS".
  2. Fixed unfavorable effects of "Base Plane Adjustment" in wide angle regions.
  3. Improved the function of automated rank control for LRF (Low Rank Factorization) by the estimation of concentration dependence effect.
  4. Improved the function of data range detection by properly recognizing the limit of data at the wide angle trimmed by the vacuum flange .
  5. Implemented the function of "integral baseline correction" trially.
  6. Catched up the update of DENSS from 1.5.0 to 1.6.2.
  7. Reduced the distribution file size significantly by changing Numpy link type from MKL to non-MKL.
  8. Renewed several GUI menu.
  9. Fixed several minor bugs.
  10. Improved and renewed documentation.

Download

All users must download a full version.
  • The latest version: 1.0.13 (64 bit only)

Full version only : MOLASS 1.0.13 full 64 bit (254 MB)
*This software is opend to all users without charge.

Known Issue :
These versions are known to cause the "DLL failed to load" problem in some environments, indicating that MOLASS failed to load immediately after startup. Please install "Microsoft Visual C++ 2015-2019 Redistributable (x64)" to fix this issue.
Download site : Latest supported Visual C++ Redistributable downloads