Systematic Discovery about NIR Spectral Assignment from Chemical Structural Property to Natural Chemical Compounds
Open accessAbstract
Abstract Spectra-structure interrelationship is still the weakness of NIR spectral assignment. In this paper, a comprehensive investigation from chemical structural property to natural chemical compounds was carried out for NIR spectral assignment. Surprisingly, we discovered that NIR absorption frequency of the skeleton structure with sp2 hybridization is higher than one with sp3 hybridization. Specifically, substituent was another vital factor to be explored, the first theory discovery demonstrated that the absorption intensity of methyl substituted benzene at 2330 nm has a linear relationship with the number of substituted methyl C-H. The greater the number of electrons given to the substituents, the larger the displacement distance of absorption bands is. In addition, the steric hindrance caused by the substituent could regularly reduce the intensity of NIR absorption bands. Furthermore, the characteristic bands and group attribution of 29 natural chemical compounds from 4 types have been systematic assigned. These meaningful discoveries provide guidance for NIR spectral assignment from chemical structural property to natural chemical compounds.
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
Spectral regions related to hydroxyl (4817 cm−1 and 4913 cm−1) and C-O plus O-H combinations first overtone region (5210 to 5314 cm−1) were selected.
“Upon analysing the profiles, we noted that spectral regions related to hydroxyl (4817 cm−1 and 4913 cm−1) and C-O plus O-H combinations first overtone region (5210 to 5314 cm−1) were selected [51].”
From Comprehensive Metabolomic Fingerprinting Combined with Chemometrics Identifies Species- and Variety-Specific Variation of Medicinal Herbs: An Ocimum Study (2023) · cites this paper as [51]
The Results table on NIR assignments (page unavailable) identifies O–H-related bands near the claimed regions, including 1984–2081 nm for menthol and 1870–1909 nm for an O–H combination band. It does not give the cited wavenumbers or assign the 5210–5314 cm−1 region to a C–O plus O–H combination, so the specific band assignments are not fully supported. (LLM, conf=0.78)
Experimental — accuracy not yet measured
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
The citation lists haven’t been fetched yet
References 45 · Cited by 84
- Authors
- Ma, L., Peng, Y., Pei, Y., Zeng, J., Shen, H., Cao, J., Qiao, Y., & Wu, Z.
- Affiliations
- Beijing University of Chinese Medicine (CN)
- Hubei University of Chinese Medicine (CN)
- Fujian University of Traditional Chinese Medicine (CN)
- Corresponding author
- Qiao, Yanjiang
- Wu, Zhisheng
- Venue
- Scientific Reports
- Published
- 2019-07-01
- Volume
- 9
- Issue
- 1
- Pages
- 9503-9503
- ISSN
- 2045-2322 (ISSN-L)
- PMC
- PMC6603013
- OpenAlex
- W2955248169
- Cited by
- 84
- References
- 45
- Citations by year
- 2026: 15 · 2025: 13 · 2024: 11 · 2023: 10 · 2022: 16 · 2021: 6 · 2020: 11 · 2019: 2
- FWCI
- 4.90
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Scientific Reports (publishedVersion, cc-by)
- Europe PMC (PubMed Central) (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion)
- Funders
- National Natural Science Foundation of China (2018ZX090205, 81773914)
- Beijing Nova Program of China
- Topics
- Physical Sciences › Chemistry › Analytical Chemistry › Spectroscopy and Chemometric Analyses
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Biophysics › Spectroscopy Techniques in Biomedical and Chemical Research
- Physical Sciences › Chemistry › Spectroscopy › Molecular spectroscopy and chirality
- Keywords
- sp2/sp3 hybridization, substituent effects, methyl-substituted benzenes, C-H stretching frequency, steric hindrance, group assignments
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
