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Home ›› About Speciation ›› Speciation News

Overview of automation in speciation analysis

(09.10.2025)

Automation is a general trend for instrumental analytical chemistry. It is especially envisaged for analytical tasks with high number of samples and/or high manual workload.

Automation in speciation analysis means using hardware and software to make the sample-to-result workflow repeatable, higher-throughput, safer, and less dependent on manual operator actions. It covers automated sample handling and pretreatment, automated separations (HPLC/IC/GC), automated coupling to element-selective detectors (ICP-MS, ICP-QQQ), integrated instrument control and data processing, and automated quality assurance and reporting.

Figure: Example of using the ESI PrepFast IC system coupled to ICP-MS for automated speciation analysis. The hyphenated system is able to determine the five complexes Gd-HP-DO3A, Gd-BT-DO3A, Gd-DOTA, Gd-DTPA, and Gd-BOPTA that are commonly administered in the European Union within a chromatographic run of less than 2 minutes.

Typical automated workflow

1. Sample receipt and tracking

Barcode scanning and LIMS entry; sample metadata recorded automatically.

2. Automated sample preparation

Robotic liquid handlers for dilution, matrix adjustment, enzymatic or chemical extraction.
Automated SPE, magnetic SPE, on-line preconcentration and derivatization modules.
Temperature-controlled autosamplers and automated filtration or centrifugation integration.

3. Automated separation and detection

Autosampler ? separation system (HPLC, IC, capillary/nano LC, GC) ? element-selective detector (ICP-MS/ICP-QQQ or MS/MS hybrid setups).
Valve switching, dual-column sequencing and automated mobile phase exchange for multiple methods in one sequence.

4. Integrated control and data acquisition

Central software manages pumps, valves, autosamplers and detector, synchronizes transient chromatographic peak capture and detector dwell times.
Real-time monitoring of signals, automated peak integration and species quantification.

5. Automated QA/QC and reporting

Automated calibration, blank and QC injections scheduled in runs; out-of-spec flags raised automatically.
Results uploaded to LIMS with audit trail, acceptance checks and standardized reports.

Hardware and software components

Autosamplers and robotic handlers

Multi-position autosamplers with cooled trays, vial racks, plate compatibility; robotic arms for transfer and dilution.

On-line pretreatment modules

Automated SPE cartridges, switching valves, sample concentrators, and in-line filters; magnetic bead systems for enrichment.

Separation systems

HPLC/IC systems designed for rapid column switching and low-dispersion connections for speciation.
Microfluidic devices for the separation of species in short time

Detectors

ICP-MS or ICP-QQQ for element-specific quantification; coupling often requires inert tubing and controlled spray/nebulizer automation to capture transient chromatographic peaks.

Control software

Unified instrument control that sequences all devices, automates method switching and timestamps synchronized events for transient signals.

Data processing

Automated peak finding/integration, species-specific calibration, sum-of-species checks vs total element, batch QC review, flagging outliers and LIMS export.

Advantages of automation

Higher throughput: unattended sequences with column/method switching let labs run many samples overnight.
Improved reproducibility: robotic sample prep reduces operator variability and non-destructive, mild extractions are more consistently applied.
Better traceability and compliance: digital logs, barcode tracking, and audit trails support regulatory needs.
Faster turnaround: minimized manual steps, integrated processing and automated reporting shorten time-to-result.
Safer handling: less operator exposure to hazardous reagents and small-volume handling.
Reduced consumption of chemicals: miniaturization of devices and separation modules (micro chips, microextraction procedures)
Reduced contamination: sample processing within the closed system of inert components avoids contamination by room dust

Common challenges and limitations

Species stability during sample preparation: many species interconvert; automation must preserve mild extraction conditions and minimize processing time.
Method complexity: different species often require different chemistries, buffers or columns, increasing instrument and method complexity for true automation.
Matrix effects and interferences: handling diverse matrices (biological, food, environmental) still often requires method-specific tweaks and verification.
Transient signal capture: accurate timing and synchronization between chromatographic peaks and ICP-MS dwell times is critical and technically demanding.
Initial cost and validation burden: capital expense for integrated systems and the labor to validate automated methods across matrices.
Software integration: ensuring instrument control, peak processing and LIMS communicate reliably can be nontrivial.

Best practices for implementing automation

Design for species preservation: validate extraction chemistry, temperature, pH and timings on representative matrices before automating.
Modular automation: implement modular units (autosampler, SPE, chromatography, detector) with well-defined interfaces to simplify troubleshooting.
Rigorous QA/QC scheduling: include blanks, matrix spikes, certified reference materials and duplicate injections automatically in every batch.
Method validation across matrices: test recovery, species stability, limits of detection and interconversion for each sample type.
Synchronized timing and metadata capture: ensure all devices share timestamps and sample IDs so transient peaks map unambiguously to detector data.
Fail-safe checks and alarms: implement automatic flagging for drift, nebulizer block, pressure spikes or out-of-range QC values with clear operator prompts.
LIMS integration: automate documentation, chain-of-custody and final report generation to reduce manual transcription errors.

Emerging directions and opportunities

On-line hyphenation improvements that combine molecular and elemental detection to get both molecular structure and element-specific quantitation automatically.
More advanced automated pretreatment materials (MOFs, MIPs, magnetic sorbents) integrated into robotic workflows for selective enrichment.
Miniaturized and microfluidic extraction/separation modules for low-volume samples and faster runs.
Machine-learning assisted peak deconvolution and method optimization to adapt automated methods to new sample types.
Cloud-enabled instrument monitoring and remote run supervision with automated maintenance scheduling.

Practical examples of automated applications (newest first)

Mathis Athmer, Lina Marotz, Uwe Karst, Rapid and sensitive speciation analysis of established and emerging gadolinium-based contrast agents in the aquatic environment by IC-ICP-MS, J. Anal. At. Spectrom., 40/8 (2025) 2138-2149. DOI: 10.1039/D5JA00159E

M. Horstmann, C.D. Quarles Jr., S. Happel, M. Sperling, A. Faust, D. Clases and U. Karst, Quantification of technetium-99 in wastewater by means of automated on-line extraction chromatography – anion-exchange chromatography – inductively coupled plasma-mass spectrometry. J. Anal. At. Spectrom., 39/11 (2024) 2774-2782. DOI: 10.1039/D4JA00270A.

Tomohiro Narukawa, Toshihiro Suzuki, Satoki Okabayashi, Koichi Chiba, An online internal standard technique for high performance liquid chromatography-inductively coupled plasma mass spectrometry (HPLC-ICP-MS), Anal. Methods, 15/2 (2023) 240-246. DOI: 10.1039/d2ay01696f

C. Derrick Quarles, Jr, Patrick Sullivan, Nick Bohlim and Nathan Saetveit, Rapid automated total arsenic and arsenic speciation by inductively coupled plasma mass spectrometry, J. Anal. At. Spectrom., 37/6 (2022) 1240-1246. DOI: 10.1039/d2ja00055e

L.A. Portugal, E. Palacio, V. Cerdà, J.H. Santos-Neto, L. Ferrer, S.L.C. Ferreira, Simple and Fast Two-Step Fully Automated Methodology for the Online Speciation of Inorganic Antimony Coupled to ICP-MS. Chemosensors, 10 (2022) 139. DOI: 10.3390/chemosensors10040139

Marcel Macke, C. Derrick Quarles Jr, Michael Sperling, Uwe Karst, Fast and Automated Monitoring of Gadolinium-based Contrast Agents in Surface Waters, Water Res., 207 (2021) 117836. DOI: 10.1016/j.watres.2021.117836.

Catharina Erbacher, Nils Flothkötter, Marcel Macke, C. Derrick Quarles Jr., Michael Sperling, Jens Müller, Uwe Karst, A fast and automated separation and quantification method for bromine speciation analyzing bromide and 5-bromo-2’-deoxyuridine in enzymatically digested DNA samples via ion chromatography-inductively coupled plasma-mass spectrometry, J. Chromatogr. A, 1652 (2021) 462370. DOI: 10.1016/j.chroma.2021.462370

C.D. Quarles, A.D. Toms, R. Smith, P. Sullivan, D. Bass, J. Leone, Automated ICPMS method to measure bromine, chlorine, and iodine species and total metals content in drinking water. Talanta Open, 1 (2020) 100002. DOI: 10.1016/j.talo.2020.100002

Marcos Almeida Bezerra, Valfredo Azevedo Lemos, Djalma Menezes de Oliveira, Cleber Galvão Novaes, Jeferson Alves Barreto, Juscelia Pereira Santos Alves, Uillian Mozart Ferreira da Mata Cerqueira, Queila Oliveira dos Santos, Sulene Alves Araújo, Automation of continuous flow analysis systems – a review, Microchem. J., 155 (2020) 104731. DOI: 10.1016/j.microc.2020.104731

C. Derrick Quarles, Jr, Michael Szoltysik, Patrick Sullivan, Maurice Reijnen, A fully automated total metals and chromium speciation single platform introduction system for ICP-MS, J. Anal. At. Spectrom., 34 (2019) 284-291. DOI: 10.1039/c8ja00342d

C.D. Quarles, P. Sullivan, M.P. Field, S. Smith, D.R. Wiederin, Use of an inline dilution method to eliminate species interconversion for LC-ICP-MS based applications: focus on arsenic in urine†, J. Anal. At. Spectrom., 2018, 33 , 745 —751. DOI: 10.1039/C8JA00038G

Yao-Min Liu, Feng-Ping Zhang, Bao-Yu Jiao, Jin-Yu Rao, Geng Leng, Automated dispersive liquid-liquid microextraction coupled to highperformance liquid chromatography - cold vapour atomicfluorescence spectroscopy for the determination of mercury speciesin natural water samples, J.Chromatogr. A, 1493 (2017) 1-9. DOI: 10.1016/j.chroma.2017.03.002

Kritsana Jitmanee, Norio Teshima, Tadao Sakai, Kate Grudpan, DRC ICP-MS coupled with automated flow injection system with anion exchange minicolumns for determination of selenium compounds in water samples, Talanta 73 (2007) 352–357. doi: 10.1016/j.talanta.2007.03.054