Data Quality Guidance on the Mastersizer 3000+: Helping you make independent decisions on real-world samples

Imagine having your own personal laser diffraction expert to guide you through everyday data-quality challenges – someone to spot issues as they emerge, provide independent assessments of what’s wrong, and make suggestions on how to resolve them. Well, you can have all this and more with Data Quality Guidance, a software module that comes as standard with the Pro and Ultra models of the Mastersizer 3000+, and which helps you to work independently and with confidence.

Troubleshooting poor data quality

Laser diffraction is a powerful and highly popular technology for determining particle size. But from time to time, whatever instrument you’re using, you’ll come up against the issue of the data-quality not quite meeting the desired standard.

For example, you might be seeing poor reproducibility, a poor data fit, or an unstable background. The problem is that these and other problems can have various causes, from unexpected sample agglomeration to contamination of your sample.

Unless you’re highly familiar in the technique, it’s likely that you’ll end up wasting time trying to locate the source of the problem, or pausing your work to find a colleague for a second opinion (who, it usually seems, are either in a meeting or on lunch break!). Or, more likely, you may not even realize that something’s wrong until it’s too late.

You’re always welcome to drop our technical team a line, of course. But for routine issues, you’ll likely want to get quick answers without external help – and that’s where our new Data Quality Guidance feature comes in.

Already available with Malvern Panalytical’s Mastersizer 3000, and now with the new Mastersizer 3000+, Data Quality Guidance provides immediate feedback on all aspects of the measurement workflow – from running the background to assessing dataset variability. As a result, you can now spend less time spotting and troubleshooting issues yourself, and more time confidently working with accurate, reliable data.

About the Mastersizer 3000+

Since its launch in 2012, the Mastersizer 3000 laser diffraction system has gained a well-deserved reputation as a high-performing, versatile and compact instrument for obtaining particle size distributions. 

With applications including assessing powder flowability and packing, understanding drug dissolution rates, monitoring food emulsion stability, and ensuring optical performance of paints, Mastersizer 3000 has become a valuable tool throughout R&D and manufacturing. This success is down to both the hardware and the software: over the years, as well as numerous features and accessories, we’ve released two software modules that benefit all Malvern instruments – Smart Manager for optimizing uptime and usage, and OmniTrust for ensuring regulatory compliance and data integrity.

The Mastersizer 3000+, launched in March 2024, continues this tradition, with three added software features to enhance your particle-sizing capabilities and inform your critical decision-making:

• Data Quality Guidance for helping you to make independent decisions on real-world samples
• Size Sure for improved confidence in routine measurements and method development
• SOP Architect for standardized, streamlined method development.

Add to these features the instrument’s flexibility and ease of use, and the Mastersizer 3000+ truly becomes the top choice for particle sizing.

Click on the links above for more information on each of these features, or contact us to enquire about the Mastersizer 3000+.

Data Quality Guidance on the Mastersizer 3000+

Data Quality Guidance sits within a separate panel within the Measurement Manager window, and constantly runs throughout the processes of background acquisition, sample measurement and dataset variability analysis.

At each stage, information on the analytical parameters, scattering data and results is combined and assessed, in real-time. A combination of machine learning and deep learning models, as well as specified threshold triggers, are then used to identify issues, determine the probable causes (ranked from most to least likely), and list the recommended actions (Figure 1).

Figure 1: A typical measurement window, showing the Data Quality Guidance panel on the right-hand side, accessed through the Data Quality tab ❶. Potential issues ❷, causes ❸ and actions ❹ are flagged and grouped according to whether they relate to the background, the sample, or the dataset variability analysis. A tab at the bottom of the window ❺ links directly to the help pages on the Malvern Panalytical website.

So what things does the software look out for? Here’s a non-exhaustive list:

• Contamination from a previous sample – Some types of particles can adhere to the dispersion accessory walls, and so can be difficult to remove even if you’re diligent with cleaning. Data Quality Guidance can spot this and highlight it for your attention.
• Negative data – This can indicate a poor-quality background, and Data Quality Guidance will show a warning when individual or consecutive energy values fall below a threshold.
• Contaminated optical path – A dirty cell window or optical protection window can result in laser misalignment, and consequently a poor background signal.
• Non-equilibrated dispersant – Large fluctuations in the scattering signal can result from the dispersant temperature not being equilibrated to the system temperature.
• Non-optimal obscuration – Low obscuration results from low sample loading, and results in a poor signal-to-noise ratio, and potentially an inability to generate a representative PSD. On the other hand, high obscuration indicates that the sample is too concentrated, resulting in multiple scattering that obscures the true signal.
• Air bubbles – These are most commonly encountered when using surfactants to aid dispersion, and give rise to ‘transient’ signals that can affect measurement reliability. The software will pick up on these, helping you to take remedial action.
• Optical model check – The software checks that the optical model used (Mie theory or the Fraunhofer approximation) is suitable for the particle size range determined. 
• Poor data fit – If Mie theory is used, the quality-of-fit to the optical model used to generate the PSD can be assessed based on the residuals. Data Quality Guidance will indicate when the fit is poor, and what action can be taken (note that the built-in Optical Property Optimizer feature can guide selection of optical properties).
• Poor sample stability – This can result from particle agglomeration or dispersion during measurement. The stability of results is checked against recommendations from (a) ISO (for the 10th, 50th and 90th percentiles of the volume distribution), (b) USP standards, or (c) user-defined %RSD settings. In each case, a value out of range will trigger a warning.

Importantly, Data Quality Guidance spots issues and provides feedback immediately. So you can view messages while the data is still being acquired, allowing you to take action as soon as a potential issue is spotted. At the end of the analysis, a summary for each measurement is also contained in an easy-to-interpret report, which is saved so you can view it when needed (Figure 2). 

Figure 2: A typical post-run data quality assessment for three samples, obtained through the Report tab. As shown, data quality results for the sample and background are assessed separately, and can be filtered by pass/fail, avoiding the need to review records one by one.

Data Quality Guidance also complements the Size Sure software feature available on the Mastersizer 3000+. This spots and reports separately on ‘transient’ signals, stopping your analytical schedule being derailed by rogue coarse particles, bubbles or other unexpected artefacts.

Conclusion

Data Quality Guidance offers benefits to everyone using laser diffraction – whether you’re in academia or industry, in research or quality control, experienced or just starting out with laser diffraction.

By reviewing the data and offering advice throughout the measurement cycle, Data Quality Guidance is rather like having your own laser diffraction expert, ready to:

• Help you make well-informed, independent decisions at the right time
• Enable you to reduce the need for repeat measurements – saving time, reagents and resources 
• Help you generate more accurate results
• Give you a second opinion in cases where you’re not sure
• Enable you to become more proficient at running laser diffraction methods

Would you like to learn more about Data Quality Guidance? Give us a call today, or watch our webinar about Data Quality Guidance.