Mixture Analysis Using Membrane Introduction Mass Spectrometry and Multivariate Calibration

Ohorodnik, Susan; Shaffer, Ronald E.; Callahan, and John H.; Rose-Pehrsson, Susan L.

doi:10.1021/ac970125v

Cited by 22 publications

(26 citation statements)

References 23 publications

(18 reference statements)

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“…Univariate calibration is based on selecting unique m/z in the selected ions mode (SIM) and then performing a least squares regression of the detector response vs. the known concentration. Selected predictors for benzene, toluene, ethyl benzene and xylene are 78, 92, 65 and 106 m/z, respectively, which were also used by Susan et al 15 PLS regression is a process that abstracts the main components from the X-block and Y-block simultaneously and then creates a multivariate linear model. 30 OPLS systematically separates the X-block into the following two parts: the first is related to the Y-block, while the second is orthogonal to the Y-block.…”

Section: Chemometric Data Analysismentioning

confidence: 99%

“…These overlaps, or interferences, may hinder the application of MIMS to the analysis of mixtures or environmental samples. Chemometric methods, particularly multivariate calibration, may play a significant role in solving this problem, 15 which has been also utilized in a multivariate study of the MIMS. 16 A partial-least squares (PLS) regression is a multivariate calibration method.…”

Section: Introductionmentioning

confidence: 99%

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Membrane Introduction Mass Spectrometry Combined with an Orthogonal Partial-Least Squares Calibration Model for Mixture Analysis

Zhang

Yao

et al. 2017

ANAL. SCI.

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Despite the high capability of the PLS regression method obtaining a desirable model, abstracted principal components contain comprehensive effects of all aspects, resulting in increasing complexity in the model construction procedure due 2017 © The Japan Society for Analytical Chemistry † To whom correspondence should be addressed. The emerging membrane introduction mass spectrometry technique has been successfully used to detect benzene, toluene, ethyl benzene and xylene (BTEX), while overlapped spectra have unfortunately hindered its further application to the analysis of mixtures. Multivariate calibration, an efficient method to analyze mixtures, has been widely applied. In this paper, we compared univariate and multivariate analyses for quantification of the individual components of mixture samples. The results showed that the univariate analysis creates poor models with regression coefficients of 0.912, 0.867, 0.440 and 0.351 for BTEX, respectively. For multivariate analysis, a comparison to the partial-least squares (PLS) model shows that the orthogonal partial-least squares (OPLS) regression exhibits an optimal performance with regression coefficients of 0.995, 0.999, 0.980 and 0.976, favorable calibration parameters (RMSEC and RMSECV) and a favorable validation parameter (RMSEP). Furthermore, the OPLS exhibits a good recovery of 73.86 -122.20% and relative standard deviation (RSD) of the repeatability of 1.14 -4.87%. Thus, MIMS coupled with the OPLS regression provides an optimal approach for a quantitative BTEX mixture analysis in monitoring and predicting water pollution.

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Section: Chemometric Data Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Membrane Introduction Mass Spectrometry Combined with an Orthogonal Partial-Least Squares Calibration Model for Mixture Analysis

Zhang

Yao

et al. 2017

ANAL. SCI.

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“…The relatively low pressure of alkanes and alkenes, combined with low solubility and diffusivity in the membrane, makes the detection and analysis of nonpolar alkanes and alkenes in air a challenging problem. By using CH 3 CN as the CI reagent, this concentrates the ion fragmentation of these compounds into a series of intense peaks that may be suitable for improving the sensitivity and the ability of the MIMS for direct mixture analysis [4,14,15,19,20,24].…”

Section: Detection Limits and Quantitationmentioning

confidence: 99%

“…The missing unique molecular fragments or ions for each analyte in the mixture makes it difficult to identify individual parent neutral species and to conduct a quantitative analysis based on their mass spectra. To solve this problem, several techniques have been investigated including selective chemical ionization [9,13,16], tandem mass spectrometry [17], ozone reaction pretreatment [18], and multivariate calibration methods [15,17,19].…”

Section: Introductionmentioning

confidence: 99%

Improving the selectivity of non-polar alkanes, alkenes, and aromatic hydrocarbon compounds by the application of acetonitrile as a Cl reagent

Alwedian

Abu‐Shandi

2009

Open Chemistry

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Abstract:The selective enhancement of membrane introduction mass spectrometry for non-polar alkanes, alkenes, and aromatic hydrocarbon compounds by the application of acetonitrile as a chemical ionization reagent was investigated. Acetonitrile CI is able to produce specific fragment ions for many of the compounds test and this can be used to identify and quantify the parent neutrals. This method provided relatively high detection limits of the test compounds. This method could potentially be useful for analytical applications such as the detection of non-polar hydrocarbons for environmental studies if CH 3 CN CI/MIMS is coupled with a preconcentration method.© Versita Warsaw and Springer-Verlag Berlin Heidelberg.

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“…Furthermore, differentiation of compounds from a complex mixture has also been achieved by mathematical calculations. [21][22][23] In this paper we will for the first time demonstrate that temperature-programmed desorption (TPD) from a solid adsorbent can be combined with MIMS in order to achieve a fast separation of volatile organic compounds (VOCs) prior to detection by MIMS. Temperature-programmed desorption of VOCs from a solid adsorbent has previously been investigated with other types of detectors.…”

mentioning

confidence: 99%

Temperature-programmed desorption for membrane inlet mass spectrometry

Ketola¹,

Grøn

Lauritsen³

1998

Rapid Commun. Mass Spectrom.

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We present a novel technique for analyzing volatile organic compounds in air samples using a solid adsorbent together with temperature-programmed desorption and subsequent detection by membrane inlet mass spectrometry (TPD-MIMS). The new system has the advantage of a fast separation of compounds prior to the detection by MIMS. The gaseous sample is simply adsorbed on the adsorbent, which is then rapidly heated from 30°C to 250°C at a rate of 50°C/min. Trapped organic compounds are released from the adsorbent into a helium stream at different temperatures depending on the strength of the interaction between the individual compound and the adsorbent. The helium stream carries the desorbed compounds to a membrane inlet (90°C) equipped with a thin (25 mm) silicone membrane. The thin membrane and the high temperature of the membrane inlet allows most volatile compounds to diffuse through the membrane into the mass spectrometer in a few seconds. In this fashion we could completely separate many similar volatile compounds, for example toluene from xylene and trichloroethene from tetrachloroethene. Typical detection limits were at low or sub-nanogram levels, the dynamic range was 3 orders of magnitude, and the analysis time for a mixture was about 3-4 minutes. # 1998 John Wiley & Sons, Ltd. Received 23 March 1998; Revised 17 April 1998; Accepted 20 April 1998 Membrane inlet mass spectrometry (MIMS) is an analytical method that allows detection of volatile organic compounds in water and air at low parts-per-billion and parts-per-trillion levels. The main advantages of the technique are the lack of pretreatment of samples before analysis, fast response times and on-line monitoring capabilities of water and air streams in biochemical and environmental systems. The most recent developments and applications of MIMS have been reviewed. [1][2][3] Many new MIMS techniques have evolved from standard MIMS with the purpose of expanding the capabilities of MIMS with respect to the variety of compounds and samples that can be analyzed. For example Lauritsen et al. 4 used porous membranes and solvent chemical ionization for the determination of organic compounds in organic matrices, and Yakovlev et al.5 used a strong electric field to drag ions from a liquid sample though a porous membrane into the mass spectrometer. Improved sensitivity has been examined through enrichment devices such as a jet separator, 6 a cold trap, 7 and solid adsorbents, 8,9 all of which were mounted between the membrane and the ion source. In affinity MIMS a chemically modified cellulose membrane was used to selectively adsorb aldehydes from a complex mixture.10 Recently, Lauritsen et al. 11,12 developed trapand-release MIMS, where less volatile (boiling point above 250°C) and relatively polar compounds were trapped inside the membrane itself, before they were thermally released into the ion source of the mass spectrometer.A major drawback of the MIMS system as compared to traditional analytical techniques like GC/MS and LC/MS is a lack of selectivity....

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Mixture Analysis Using Membrane Introduction Mass Spectrometry and Multivariate Calibration

Cited by 22 publications

References 23 publications

Membrane Introduction Mass Spectrometry Combined with an Orthogonal Partial-Least Squares Calibration Model for Mixture Analysis

Membrane Introduction Mass Spectrometry Combined with an Orthogonal Partial-Least Squares Calibration Model for Mixture Analysis

Improving the selectivity of non-polar alkanes, alkenes, and aromatic hydrocarbon compounds by the application of acetonitrile as a Cl reagent

Temperature-programmed desorption for membrane inlet mass spectrometry

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