Development of quantitative screen for 1550 chemicals with GC-MS

Abstract

With hundreds of thousands of chemicals in the environment, effective monitoring requires high-throughput analytical techniques. This paper presents a quantitative screening method for 1550 chemicals based on statistical modeling of responses with identification and integration performed using deconvolution reporting software. The method was evaluated with representative environmental samples. We tested biological extracts, low-density polyethylene, and silicone passive sampling devices spiked with known concentrations of 196 representative chemicals. A multiple linear regression (R2 = 0.80) was developed with molecular weight, logP, polar surface area, and fractional ion abundance to predict chemical responses within a factor of 2.5. Linearity beyond the calibration had R2 > 0.97 for three orders of magnitude. Median limits of quantitation were estimated to be 201 pg/μL (1.9× standard deviation). The number of detected chemicals and the accuracy of quantitation were similar for environmental samples and standard solutions. To our knowledge, this is the most precise method for the largest number of semi-volatile organic chemicals lacking authentic standards. Accessible instrumentation and software make this method cost effective in quantifying a large, customizable list of chemicals. When paired with silicone wristband passive samplers, this quantitative screen will be very useful for epidemiology where binning of concentrations is common. Graphical abstractA multiple linear regression of chemical responses measured with GC-MS allowed quantitation of 1550 chemicals in samples such as silicone wristbands. Electronic supplementary materialThe online version of this article (10.1007/s00216-018-0997-7) contains supplementary material, which is available to authorized users.

Optimization of thin film solid phase microextraction and data deconvolution methods for accurate characterization of organic compounds in produced water

“…This data processing permits the identification of multiple compounds in the same chromatographic space. As confirmed by prior data deconvolution methods applied to the GC–MS analysis of complex mixtures [24], single quadrupole MS is fast enough to produce the data density required of deconvolution algorithms. For this reason, these methods allow more accessible instrumentation to perform analysis of complex matrices compared to the more sophisticated instruments, such as 2D GC [12] and TOF‐MS [12] that are often utilized in the analysis of such complex matrices.…”

“…Notably, isomers found within 100 RI cannot in most cases be confidently discerned from another, meaning any isomeric information that reaches that criteria presented here should only be considered tentative. As others have suggested, summing the areas of these components would give a more holistic description of the matrix studied [24]. Nonetheless, automated deconvolution followed by user verification allows confident compound identification in complex matrices with less prohibitive equipment compared to other methods.…”

“…http://www.fracfocus.org) [13,16]. To aid the characterization, several examples in the literature apply data deconvolution approaches for analysis of PW, complex environmental [24], and biological matrices [25]. The majority of these used the Automated Mass Spectral Deconvolution and Identification System (AMDIS, NIST) [26,27].…”

“…The majority of these used the Automated Mass Spectral Deconvolution and Identification System (AMDIS, NIST) [26,27]. These methods have proven to accurately detect and quantitate large ranges of compounds; however, the distinction between similarly eluting isomers is still a problem [24].…”

Artificial turf: chemical flux and development of silicone wristband partitioning coefficients

“…LDPE sampler extracts were also analyzed on a third analytical method for the presence or absence of 1530 chemicals using GC/MS with a DB5-MS column (Bergmann et al 2018). This presence/absence screen, hereafter referred as the B1530 screen,^uses mass spectral deconvolution software, Tables S3 and S4.…”