Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis

Abstract

Non-target analysis (NTA) employing high-resolution mass spectrometry is a commonly applied approach for the detection of novel chemicals of emerging concern in complex environmental samples. NTA typically results in large and information-rich datasets that require computer aided (ideally automated) strategies for their processing and interpretation. Such strategies do however raise the challenge of reproducibility between and within different processing workflows. An effective strategy to mitigate such problems is the implementation of inter-laboratory studies (ILS) with the aim to evaluate different workflows and agree on harmonized/standardized quality control procedures. Here we present the data generated during such an ILS. This study was organized through the Norman Network and included 21 participants from 11 countries. A set of samples based on the passive sampling of drinking water pre and post treatment was shipped to all the participating laboratories for analysis, using one pre-defined method and one locally (i.e. in-house) developed method. The data generated represents a valuable resource (i.e. benchmark) for future developments of algorithms and workflows for NTA experiments.

The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

“…This early effort demonstrated that suspect screening approaches were more efficient and popular across the 19 participating institutes, offering a much higher annotation rate than non-target identification. Since then, NORMAN has run further collaborative trials involving suspect screening, including dust [ 6 ], passive samplers [ 7 ] and biota [ 8 ]. Suspect screening has also gained popularity beyond environmental studies and matrices, expanding recently to biomonitoring (e.g., [ 9 , 10 ]).…”

Non-target Analysis and Chemometric Evaluation of a Passive Sampler Monitoring of Small Streams

“…Unexpectedly, more features were prioritized for data in negative ionization mode compared to that in positive mode, which is surprising as many NTS monitoring studies include only measurements in a positive mode. 5,7,9,28 This emphasizes that measurements in a negative ionization mode should not be neglected in NTS studies.…”

“…Furthermore, Spring samples showed a higher number of prioritized features compared to Summer , which might be explained by higher pesticide applications in this period. Unexpectedly, more features were prioritized for data in negative ionization mode compared to that in positive mode, which is surprising as many NTS monitoring studies include only measurements in a positive mode. ,,, This emphasizes that measurements in a negative ionization mode should not be neglected in NTS studies.…”

“…It provides the possibility for spatial or temporal trend analysis without previous restriction on defined analytes and thus has the potential to identify formerly unknown compounds including environmental TPs . Several recent studies show how the combination of passive sampling and HRMS screening approaches can provide a more comprehensive picture of pollution loads in surface waters compared to conventional monitoring with grab samples. Most of the studies are based on suspect screening or spectral library screening approaches. , Spatial and time trend analyses were employed in combination with compound risk assessment , and in relation to agricultural application and rainfall events .…”

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

“…This implies that the NTA experiments tend to generate a large number (e.g. thousands) of high-resolution mass spectra per sample to be structurally elucidated [18,19,13,15,20,8,21].…”