InSpectra – A platform for identifying emerging chemical threats

Is Nontarget Analysis Ready for Regulatory Application? Influence of Peak-Picking Algorithms on Data Analysis

“…Some of the differences between PCAs can potentially be attributed to the need for file conversion for open-source software. SAFD (via InSpectra) and MSDial have the advantage that files do not have to be converted by the user themselves, accepting the most common vendor formats which can be directly uploaded/used. However, there is still an automated conversion step included in the processing to get the files into an open-source format such as mzXML or mzML.…”

“…Once acquired, all data files were processed using five different peak-picking algorithms in four different software (MV (v1.3.1), SCIEX OS (v2.2), MSDial (v4.70), self-adjusting feature detection (SAFD; v0.5.39) , ). MV software was used with two different algorithms [referred to as MV (peak-finder) and MV-Integrated from Raw Data (MV-IFRD; integrating data using peak extents instead of using peak-finder data)].…”

“…Nontarget analysis (NTA) of environmental (water) samples has become widely used over the last 15 years. − Since its emergence, it quickly became apparent that NTA requires powerful tools (hardware as well as informatics) for data processing and analysis. , However, due to the novelty of the technique, initially only vendor-specific and limited options were available. This lead to the development of additional processing tools and scripts over the years to address some of the limitations and provide sufficient alternatives to address the research questions at hand . This resulted in a wide range of open access tools for processing NTA data − on top of proprietary software developed by vendors, which is usually specific to their own instruments and file formats.…”

“…This lead to the development of additional processing tools and scripts over the years to address some of the limitations and provide sufficient alternatives to address the research questions at hand. 6 This resulted in a wide range of open access tools for processing NTA data 7−13 on top of proprietary software developed by vendors, which is usually specific to their own instruments and file formats.…”

Non-target screening in water analysis: recent trends of data evaluation, quality assurance, and their future perspectives

“…With PatRoon, comparison between algorithms is possible, and feature coverage can be increased by utilizing both common and distinctive features among algorithms. InSpectra, an open-source and modular web-based NTS and suspect screening workflow, was released in 2023 [ 18 ]. LC-HRMS data can be archived, shared, and curated through parallel computing with InSpectra.…”