Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data
<p>Mass spectrometry is an important analytical technique within the field of atmospheric chemistry. Owing to advances in instrumentation, particularly with regards to mass-resolving power and instrument response factors (sensitivities), hundreds of different mass-to-charge (<span class=&qu...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Copernicus Publications
2023-06-01
|
| Series: | Atmospheric Measurement Techniques |
| Online Access: | https://amt.copernicus.org/articles/16/3273/2023/amt-16-3273-2023.pdf |
| _version_ | 1797792601330417664 |
|---|---|
| author | M. W. Alton M. W. Alton H. J. Stark H. J. Stark M. R. Canagaratna E. C. Browne |
| author_facet | M. W. Alton M. W. Alton H. J. Stark H. J. Stark M. R. Canagaratna E. C. Browne |
| author_sort | M. W. Alton |
| collection | DOAJ |
| description | <p>Mass spectrometry is an important analytical technique
within the field of atmospheric chemistry. Owing to advances in
instrumentation, particularly with regards to mass-resolving power and
instrument response factors (sensitivities), hundreds of different
mass-to-charge (<span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M1" display="inline" overflow="scroll" dspmath="mathml"><mrow><mi>m</mi><mo>/</mo><mi>z</mi></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="23pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="91270dba487782af7360c80516416e4b"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="amt-16-3273-2023-ie00001.svg" width="23pt" height="14pt" src="amt-16-3273-2023-ie00001.png"/></svg:svg></span></span>) signals are routinely measured. This large number of
detected ions creates challenges for data visualization. Furthermore,
assignment of chemical formulas to these ions is time consuming and
increases in difficulty at the higher <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"><mrow><mi>m</mi><mo>/</mo><mi>z</mi></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="23pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="63c7f3946b001d4e8415de9c4a1834dd"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="amt-16-3273-2023-ie00002.svg" width="23pt" height="14pt" src="amt-16-3273-2023-ie00002.png"/></svg:svg></span></span> ranges. Here, we describe generalized
Kendrick analysis (GKA) to facilitate the visualization and peak
identification processes for typical atmospheric organic (and to some extent
inorganic) compounds. GKA is closely related to resolution-enhanced Kendrick
mass defect analysis (REKMD), which introduces a tunable integer into the
Kendrick equation that effectively contracts or expands the mass scale. A
characteristic of all Kendrick analysis methods is that these changes
maintain the horizontal alignment of ion series related by integer multiples
of the chosen base unit. Compared to traditional Kendrick analysis, GKA and
REKMD use a tunable parameter (“scaling factor”) to alter the mass defect
spacing between different homologue ion series. As a result, the entire mass
defect range (<span class="inline-formula">−0.5</span> to 0.5) is more effectively used simplifying data
visualization and facilitating chemical formula assignment. We describe the
mechanism of this transformation and discuss base unit and scaling factor
selections appropriate for compounds typically found in atmospheric
measurements. We present an open-source graphical user interface (GUI) for
calculating and visualizing GKA results within the Igor Pro environment.</p> |
| first_indexed | 2024-03-13T02:35:20Z |
| format | Article |
| id | doaj.art-71ea6e6fca5341a48da267aa0655c124 |
| institution | Directory Open Access Journal |
| issn | 1867-1381 1867-8548 |
| language | English |
| last_indexed | 2024-03-13T02:35:20Z |
| publishDate | 2023-06-01 |
| publisher | Copernicus Publications |
| record_format | Article |
| series | Atmospheric Measurement Techniques |
| spelling | doaj.art-71ea6e6fca5341a48da267aa0655c1242023-06-29T06:39:12ZengCopernicus PublicationsAtmospheric Measurement Techniques1867-13811867-85482023-06-01163273328210.5194/amt-16-3273-2023Generalized Kendrick analysis for improved visualization of atmospheric mass spectral dataM. W. Alton0M. W. Alton1H. J. Stark2H. J. Stark3M. R. Canagaratna4E. C. Browne5Department of Chemistry and Cooperative Institute for Research in Environmental Sciences, University of Colorado Boulder, Boulder, Colorado 80309, USAnow at: Aerodyne Research Inc., Billerica, Massachusetts 01821, USADepartment of Chemistry and Cooperative Institute for Research in Environmental Sciences, University of Colorado Boulder, Boulder, Colorado 80309, USAAerodyne Research Inc., Billerica, Massachusetts 01821, USAAerodyne Research Inc., Billerica, Massachusetts 01821, USADepartment of Chemistry and Cooperative Institute for Research in Environmental Sciences, University of Colorado Boulder, Boulder, Colorado 80309, USA<p>Mass spectrometry is an important analytical technique within the field of atmospheric chemistry. Owing to advances in instrumentation, particularly with regards to mass-resolving power and instrument response factors (sensitivities), hundreds of different mass-to-charge (<span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M1" display="inline" overflow="scroll" dspmath="mathml"><mrow><mi>m</mi><mo>/</mo><mi>z</mi></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="23pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="91270dba487782af7360c80516416e4b"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="amt-16-3273-2023-ie00001.svg" width="23pt" height="14pt" src="amt-16-3273-2023-ie00001.png"/></svg:svg></span></span>) signals are routinely measured. This large number of detected ions creates challenges for data visualization. Furthermore, assignment of chemical formulas to these ions is time consuming and increases in difficulty at the higher <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"><mrow><mi>m</mi><mo>/</mo><mi>z</mi></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="23pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="63c7f3946b001d4e8415de9c4a1834dd"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="amt-16-3273-2023-ie00002.svg" width="23pt" height="14pt" src="amt-16-3273-2023-ie00002.png"/></svg:svg></span></span> ranges. Here, we describe generalized Kendrick analysis (GKA) to facilitate the visualization and peak identification processes for typical atmospheric organic (and to some extent inorganic) compounds. GKA is closely related to resolution-enhanced Kendrick mass defect analysis (REKMD), which introduces a tunable integer into the Kendrick equation that effectively contracts or expands the mass scale. A characteristic of all Kendrick analysis methods is that these changes maintain the horizontal alignment of ion series related by integer multiples of the chosen base unit. Compared to traditional Kendrick analysis, GKA and REKMD use a tunable parameter (“scaling factor”) to alter the mass defect spacing between different homologue ion series. As a result, the entire mass defect range (<span class="inline-formula">−0.5</span> to 0.5) is more effectively used simplifying data visualization and facilitating chemical formula assignment. We describe the mechanism of this transformation and discuss base unit and scaling factor selections appropriate for compounds typically found in atmospheric measurements. We present an open-source graphical user interface (GUI) for calculating and visualizing GKA results within the Igor Pro environment.</p>https://amt.copernicus.org/articles/16/3273/2023/amt-16-3273-2023.pdf |
| spellingShingle | M. W. Alton M. W. Alton H. J. Stark H. J. Stark M. R. Canagaratna E. C. Browne Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data Atmospheric Measurement Techniques |
| title | Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data |
| title_full | Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data |
| title_fullStr | Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data |
| title_full_unstemmed | Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data |
| title_short | Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data |
| title_sort | generalized kendrick analysis for improved visualization of atmospheric mass spectral data |
| url | https://amt.copernicus.org/articles/16/3273/2023/amt-16-3273-2023.pdf |
| work_keys_str_mv | AT mwalton generalizedkendrickanalysisforimprovedvisualizationofatmosphericmassspectraldata AT mwalton generalizedkendrickanalysisforimprovedvisualizationofatmosphericmassspectraldata AT hjstark generalizedkendrickanalysisforimprovedvisualizationofatmosphericmassspectraldata AT hjstark generalizedkendrickanalysisforimprovedvisualizationofatmosphericmassspectraldata AT mrcanagaratna generalizedkendrickanalysisforimprovedvisualizationofatmosphericmassspectraldata AT ecbrowne generalizedkendrickanalysisforimprovedvisualizationofatmosphericmassspectraldata |