木糖醇 — 标签 CAS 87-99-0
Ksylitol-finski--kg-05 CAS_NUMBER 87-99-0
(2R,3R,4S)-Pentano-1,2,3,4,5-Pentol — CAS 87-99-0 — C5H12O5 — odczynnik chemiczny

木糖醇

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MolGod_SDSCARD_1
REACH 2020/878
v1 · 20.07.2026
SKU: ksylitol-finski-bios-66692e Category: Tags: , , , , , , , ,
🧬 3D分子可视化器
正在加载分子...
3D模型(2S,4R)-Pentane-1,2,3,4,5-Pentol，CAS 87-99-0，分子式C5H12O5, 摩尔质量 152.15 g/mol
化学概述: (2S,4R)-Pentane-1,2,3,4,5-PentolMolGod_OVERVIEW_1
分子式C5H12O5
分子量152.15 g/mol
LogP（亲脂性）-2.5
IUPAC名称(2R,4S)-pentane-1,2,3,4,5-pentol
SMILESC([C@H](C([C@H](CO)O)O)O)O
InChIKeyHEBKCHPVOIAQTA-NGQZWQHPSA-N

同义词: (2S,4R)-pentane-1,2,3,4,5-pentol · GlyTouCan:G06874YZ · RefChem:934805 · G06874YZ · xylitol

数据来源： PubChem (NLM/NIH)
最后更新： 2026-11-10

📊 物理化学性质

快速参考

化学式： C5H12O5
分子量： 152.15 g/mol
CAS号： 87-99-0

详细性质

属性 值 单位 条件 来源
熔点（mp） 92-96 PubChem (NIH/NLM) ↗
沸点（bp） 215-217 PubChem (NIH/NLM) ↗
🔬 高级属性

化学标识符

SMILES: C([C@H](C([C@H](CO)O)O)O)O
InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N

数据来源： PubChem, NIST Chemistry WebBook, CRC Handbook of Chemistry and Physics (103rd ed.)

最后更新： 2026-04-27

物质监管状态
在已检查的限制清单（SVHC候选清单、REACH附件XVII；数据集不完整——这不构成合规确认）中未找到该CAS号的条目。CLP分类和运输状态（ADR）：请参见GHS章节及安全数据表（SDS）。
🧮 化学计量计算器MolGod_STOICH_1
🔍 外部标识符MolGod_EXTID_1
5 / 16个ID系统31%
数据库标识符操作
CAS Registry Number87-99-0打开 →
PubChem CID6912打开 →
InChIKeyHEBKCHPVOIAQTA-NGQZWQHPSA-N打开 →
InChIInChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-…
SMILESC([C@H](C([C@H](CO)O)O)O)O

来源：PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📡 光谱学 — CAS 87-99-0MolGod_SPECHUB_MAIN
📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

光谱按需从9个来源获取。每个光谱都存储在我们的数据库中 — 下次打开时无需向外部API发出请求。无需搜索即可为每个光谱下载JCAMP-DX / CSV / PNG。

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
— 点
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
— 点
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
🔗 来源
— 点
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ 点击加载光谱
🔗 来源
— 点
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ 点击加载光谱
🔗 来源
— 点
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

参考来源 — 无公共API。在外部数据库中打开：

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

参考来源 — 无公共API。在外部数据库中打开：

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

参考来源 — 无公共API。在外部数据库中打开：

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

参考来源 — 无公共API。在外部数据库中打开：

🔗 DOAJ →
📚 DOAJ — doaj.org

数据通过MolGod_Spectra_Remote_Fetcher（JCAMP-DX解析器）检索并存储在wp_molgod_spectra_cache表中。零重复下载，后续访问时无需再次查询NIST。遵守许可条款（仅发布深层链接及我们自己的可视化）。

🔬 交互式光谱（实时 — NIST / MoNA / NMRShiftDB / SDBS） (2)

数据从多个来源实时获取（优先级链）。每个光谱下可下载JCAMP-DX / CSV / PNG。

IR — 傅里叶变换红外光谱

正在加载 IR — 傅里叶变换红外光谱…

MS — 质谱（EI 70eV）

正在加载 MS — 质谱（EI 70eV）…

📐 理化性质（数据库） 1 字段 MolGod评分：无来源
属性 值 单位 条件 来源
logP (辛醇/水) -2.500 — 25°C
📚 科学参考文献（芝加哥作者-日期格式） (12 来源)
  1. Haynes, William M., ed. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton: CRC Press/Taylor & Francis. ISBN 978-1-032-55554-4. ↗
  2. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  3. Yaws, Carl L. 2014. The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals. 2nd ed. Oxford: Gulf Professional Publishing.
  4. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
  5. Marrero, J., and R. Gani. 2001. "Group-Contribution Based Estimation of Pure Component Properties." Fluid Phase Equilibria 183–184: 183–208. ↗
  6. Joback, K. G., and R. C. Reid. 1987. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications 57 (1–6): 233–243. ↗
  7. Sangster, J. 1997. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry. Chichester: Wiley. ISBN 978-0-471-97397-3.
  8. Mannhold, Raimund, and Han van de Waterbeemd. 2001. "Substructure and Whole Molecule Approaches for Calculating Log P." Journal of Computer-Aided Molecular Design 15 (4): 337–354. ↗
  9. Perrin, Ditlev D., Boyd Dempsey, and E. P. Serjeant. 1981. pKa Prediction for Organic Acids and Bases. London: Chapman and Hall. ISBN 0-412-21090-5.
  10. Constantinou, Leonidas, and Rafiqul Gani. 1994. "New Group Contribution Method for Estimating Properties of Pure Compounds." AIChE Journal 40 (10): 1697–1710. ↗
  11. Ertl, Peter, Bernhard Rohde, and Paul Selzer. 2000. "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry 43 (20): 3714–3717. ↗
🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入(2S,4R)-Pentane-1,2,3,4,5-Pentol浓度（任意单位），其余将自动计算。

分子量： 152.15 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用（每个公式）
转换分子式准确度来源
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 参考文献（8个权威来源）
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
🧪 溶液制备向导 WIZARD MolGod_PREP_1
① 选择浓度
② 目标体积
③ 溶剂

计算依据： IUPAC Gold Book ↗, Merck ↗

溶剂兼容性MolGod_SOLV_1

基于水溶性和logP的估算。指示性数据——不能替代实验研究。

溶剂兼容性备注参考文献
Water+ 良好logP表明亲水性
EtOH+ 良好EtOH — 通用极性溶剂
Acetone~ 中等部分兼容
DCM- 差与极性溶剂兼容性差
DMSO+ 良好DMSO — 强非质子溶剂
THF~ 中等THF — 对强极性化合物有限
Hexane- 差在己烷中几乎不溶
CHCl3- 差与极性溶剂兼容性差

logP/溶解性的数据来源： logP: -2.50

📚 溶剂的科学参考文献（芝加哥作者-日期格式）——点击展开

每种溶剂均有5个独立的科学来源支持（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/GESTIS）。完整引文如下。

Water · NIST CAS lookup ↗
  1. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  2. International Association for the Properties of Water and Steam (IAPWS). 1997. "Release on the Static Dielectric Constant of Ordinary Water Substance." IAPWS R8-97. [link ↗]
  3. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  4. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834. [link ↗]
  5. IFA. n.d. "Water." GESTIS Substance Database. Institut für Arbeitsschutz der Deutschen Gesetzlichen Unfallversicherung. Accessed April 25, 2026. [link ↗]
EtOH · NIST CAS lookup ↗
  1. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  2. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  3. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. https://doi.org/10.1016/B978-0-340-64578-9.X5000-9. [link ↗]
  5. IFA. n.d. "Ethanol." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Acetone · NIST CAS lookup ↗
  1. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. Rumble, John R., ed. 2023. CRC Handbook of Chemistry and Physics. 104th ed. Boca Raton, FL: CRC Press. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
  5. IFA. n.d. "Acetone." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
DCM · NIST CAS lookup ↗
  1. National Institute of Standards and Technology. n.d. "Methane, dichloro- (CAS 75-09-2)." NIST Chemistry WebBook, SRD 69. Accessed April 25, 2026. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. International Agency for Research on Cancer. 1999. "Dichloromethane." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 71: 251–315. [link ↗]
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  5. IFA. n.d. "Dichloromethane." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
DMSO · NIST CAS lookup ↗
  1. Wypych, George. 2019. Handbook of Solvents. Volume 1: Properties. 3rd ed. Toronto: ChemTec Publishing. https://doi.org/10.1016/C2018-0-02235-3. [link ↗]
  2. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  3. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  4. National Institute of Standards and Technology. n.d. "Methane, sulfinylbis- (CAS 67-68-5)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  5. IFA. n.d. "Dimethyl sulfoxide." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
THF · NIST CAS lookup ↗
  1. Armarego, Wilfred L. F., and Christina Li Lin Chai. 2009. Purification of Laboratory Chemicals. 6th ed. Oxford: Butterworth-Heinemann. https://doi.org/10.1016/B978-1-85617-567-8.50003-3. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. National Institute of Standards and Technology. n.d. "Furan, tetrahydro- (CAS 109-99-9)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  4. Smallwood, Ian M. 1996. Handbook of Organic Solvent Properties. London: Arnold. [link ↗]
  5. IFA. n.d. "Tetrahydrofuran." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
Hexane · NIST CAS lookup ↗
  1. National Institute of Standards and Technology. n.d. "Hexane (CAS 110-54-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  3. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. [link ↗]
  4. Agency for Toxic Substances and Disease Registry. 1999. Toxicological Profile for n-Hexane. Atlanta, GA: U.S. Department of Health and Human Services. [link ↗]
  5. IFA. n.d. "n-Hexane." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
CHCl3 · NIST CAS lookup ↗
  1. International Agency for Research on Cancer. 1999. "Chloroform." IARC Monographs on the Evaluation of Carcinogenic Risks to Humans 73: 131–182. [link ↗]
  2. National Institute of Standards and Technology. n.d. "Methane, trichloro- (CAS 67-66-3)." NIST Chemistry WebBook. Accessed April 25, 2026. [link ↗]
  3. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. [link ↗]
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. [link ↗]
  5. IFA. n.d. "Chloroform." GESTIS Substance Database. Accessed April 25, 2026. [link ↗]
溶解性理论（应用于相容性预测）：
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton, FL: CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
  3. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Weinheim: Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Hoboken, NJ: Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  5. PubChem Compound Database — CAS 87-99-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

🛡️ 安全 — CAS 87-99-0MolGod_SAFEHUB_MAIN
数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。

该物质无统一的GHS分类——请参阅供应商当前的安全数据表（SDS）。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号： 87-99-0 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS，法规
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。

分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一
参考文献： pKa值来自 Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）
🧪 HPLC 方法（可导入） (1)

C18 · purity · agilent

Method Summary

Kolumna: C18 150 × 4.6 mm, 5 μm

Runtime: 23 min · Rt: 2 min · λ: 210 nm

Column Selection

Typ: C18 · Wymiary: 150 × 4.6 mm, 5 μm

C18 daje wystarczającą retencję dla związków hydrofilowych

  • Agilent Zorbax Eclipse Plus C18
  • Waters Symmetry C18
  • Phenomenex Luna C18(2)
Mobile Phase

A: Woda + 10mM bufor wodorowęglanu amonu (pH 7, bufor NH4HCO3)

B: Acetonitryl

🔬 Dostępność + substytuty
ℹ️ Single-CAS Integrity: 以下溶剂为 分析工具（HPLC 流动相） — 并非分析物。 其他折叠面板中显示的值（摩尔质量、GHS、毒理学）均针对当前分子，而非这些溶剂。 例外：单CAS完整性（类别“溶剂/缓冲液/分析方法”）。
相溶剂/CAS号状态操作
AWoda + 10mM bufor wodorowęglanu amonu
CAS 7732-18-5		检查中…
BAcetonitryl
CAS 75-05-8		检查中…
Gradient Program
Time (min)% BFlow
0.005.01.00
2.005.01.00
15.0050.01.00
17.0050.01.00
18.005.01.00
23.005.01.00
Detection Settings

λ primary: 210 nm · reference: 310 nm · bandwidth: 4 nm

Validation Parameters

QC: Resolution ≥2.0 · Tailing ≤1.5 · RSD ≤2%

Uwagi:

  • Predykowany Rt < 3 min — rozważ wolniejszy gradient

Referencje:

  • USP <621> Chromatography
  • ICH Q2(R1) Validation of Analytical Procedures
  • Snyder LR, Kirkland JJ, Dolan JW (2010). Introduction to Modern Liquid Chromatography, 3rd ed.
Download Method
🔬 HPLC/GC方法 (3 方法)
📄
Effects of dandelion addition on antioxidant property, sensory characteristics and inhibitory activity against xanthine oxidase of beer
GC-MSCurrent Research in Food Science202290% ✓OAResearch method (specificity, robustness)
色谱柱： C18, 5 μm
相： mobile phase was delivered in gradient mode at a constant flow rate…
检测： MS
流速： 1.00 mL/min
温度： 50.0 °C
Inj.: 1500 μL
Gradient: mode at a constant flow rate of 1
Yao J, Ma Z, Wang Y, Wang Y, Sun L, Liu X. Effects of dandelion addition on antioxidant property, sensory characteristics and inhibitory activity against xanthine oxidase of beer. Current Research in Food Science. 2022;5:927-939. doi:10.1016/j.crfs.2022.05.008
🔗 DOI🏠 PMC📚 PubMed📄 PDF
The effects of dandelion addition (DA) on the physiochemical properties, antioxidant activity, inhibitory activity against xanthine oxidase (XOD) and flavor of craft beer were investigated. It was found that DA changed the pH value, total acid content, thiobarbituric-acid-value, sugar content and color of beer, and increased the contents of total polyphenols and flavonoids and thus the antioxidant activity of beer. HPLC analysis showed that DA provided beer with chlorogenic, caffeic, ferulic, and chicoric acid, contributing to the inhibition activity against XOD that is a key enzyme in uric acid production. GC-MS analysis showed that 3-methyl-1-butanol, isopentyl acetate and ethyl caprylate were main aroma components of all samples. Although DA introduced the special aroma component of azulene, it did not significantly affect the appearance, bubble, aroma and taste evaluation of beer. Conclusively, DA potentially improved the beer properties of antioxidant and inhibition of uric acid production without changing its sensory characteristics.
Craft beerDandelionChicoric acidAntioxidant activityPolyphenolsXanthine oxidase
📄
Compositional and Functional Analysis of Golden and Brown Flaxseed: Nutrients, Bioactive Phytochemicals, Antioxidant Activity, and Cellular Responses
HPLCNutrients202583% ✓CC-BYResearch method (specificity)
色谱柱： C18
相： mobile phase consisting of 0
检测： UV 450 nm
温度： 20.0 °C
Inj.: 100 μL
Gradient: parameters are provided in the Supplementary Materials
Drozdowska M, Piasna-Słupecka E, Kmiecik K, Doskocil I, Lampova B, Smid P, et al. Compositional and Functional Analysis of Golden and Brown Flaxseed: Nutrients, Bioactive Phytochemicals, Antioxidant Activity, and Cellular Responses. Nutrients. 2025;17:3407. doi:10.3390/nu17213407
🔗 DOI🏠 PMC📚 PubMed📄 PDF
Background: Flaxseed (Linum usitatissimum L.) represents a unique source of bioactive compounds with demonstrated health benefits. The main aim of the research was to investigate the chemical composition, content of bioactive compounds and biological activities of various types of flaxseed and their defatted forms. Methods: Proximate composition (crude fat, protein, ash, digestible carbohydrates, fiber) was determined, and fatty acid profiles were analyzed via GC-MS (gas chromatography–mass spectrometry). Mineral content was measured by atomic absorption spectrometry, while total and individual polyphenols were quantified spectrophotometrically and by HPLC (high-performance liquid chromatography). Antioxidant activity was assessed using three assays. In vitro functional assays evaluated the effects of flaxseed extracts on lactic acid bacteria adhesion in two cellular models, nitric oxide production in liposaccharide (LPS)-stimulated RAW 264.7 macrophages, proliferation and apoptosis of MCF-7 breast cancer cells. Results: Significant differences (p ≤ 0.05) were observed in the proximate composition: brown flaxseed exhibited the highest crude fat content, whereas defatted seeds had higher levels of digestible carbohydrates and ash. α-Linolenic acid was the dominant fatty acid, with the highest concentration in defatted golden flaxseed. Defatted forms generally displayed increased mineral concentrations, particularly calcium, magnesium, potassium, and iron. The polyphenolic content and antioxidant activity were highest in defatted brown flaxseed, which also exhibited the greatest diversity of individual polyphenols. Flaxseed extracts modulated the adhesion of lactic acid bacteria, reduced the production of nitric oxide in RAW 264.7 macrophages, inhibited the proliferation of MCF-7 breast cancer cells in a dose- and time-dependent manner, and induced apoptosis of the mentioned cells. Conclusions: Flaxseed, especially the brown type, could be a promising source of bioact...
goldenbrown flaxseedL.nutrientspolyphenolsantioxidant activityanticancer activity
📄
Simultaneous determination of eight major bioactive compounds in Dachengqi Tang (DT) by high-performance liquid chromatography
HPLCChinese Medicine200891% ✓CC-BYResearch method (specificity, robustness)
色谱柱： C18, 150 x 4.6 mm, 0.45 μm
相： mobile phase was methanol with 0
检测： UV 254 nm
流速： 1.00 mL/min
温度： 70.0 °C
Gradient: elution program
Tang W, Wan M, Zhu Z, Chen G, Huang X. Simultaneous determination of eight major bioactive compounds in Dachengqi Tang (DT) by high-performance liquid chromatography. Chinese Medicine. 2008;3:5-5. doi:10.1186/1749-8546-3-5
🔗 DOI🏠 PMC📚 PubMed📄 PDF
BackgroundDachengqi Tang (DT) is a common traditional Chinese medicine formula for expelling neire ('internal heat') in the stomach and intestines. There was no reliable analytical method available for the quality control of DT.MethodsA high-performance liquid chromatography (HPLC) method with a reverse phase C18 column (150 × 4.6 mm) was developed. The mobile phase was methanol with 0.2% acetic acid. Eight markers including naringin, hesperidin, aloe emodin, rhein, honokiol, magnolol, emodin and chrysophanol were determined.ResultsRegression analysis revealed a linear relationship between the concentrations of the markers and the peak area ratio of the standards and internal standard. The limit of detection (S/N = 3) and the limit of qualification (RSD < 20%) ranged from 0.21 to 0.43 ng/μl and 0.76 to 1.74 ng/μl respectively. The recovery was between 95.6% and 103.4%. The tests on the samples from three batches of DT showed that the profiles of the markers did not vary significantly among batches.ConclusionA reliable HPLC method for simultaneous determination of the eight markers in DT was developed.
📈 方法验证（ICH Q2）

无验证数据。请联系方法作者。

参数依据： ICH Q2(R2) ↗

📋 方法比较
技术 色谱柱 分析时间 检测 流动相 来源
GC-MS C18 — MS mobile phase was delivered in gradient mode at… DOI ↗
HPLC C18 — UV 450 nm mobile phase consisting of 0 DOI ↗
HPLC C18 — UV 254 nm mobile phase was methanol with 0 DOI ↗
🔧 HPLC/GC故障排除
宽峰 / 拖尾
原因： 色谱柱磨损、流动相pH值不当、色谱柱过载、死体积
解决方案： 更换色谱柱，检查缓冲液pH值（±0.2），减少进样体积，检查接头
基线漂移
原因： 流动相污染、梯度问题、温度不稳定
解决方案： 对流动相脱气，0.22 µm过滤，稳定色谱柱温度，冲洗系统
无峰
原因： 波长错误，分析物未洗脱，热分解，相错误
解决方案： 检查λmax，延长梯度，降低温度，更换流动相
鬼峰
原因： 系统污染、残留、样品瓶污染
解决方案： 清洗系统（甲醇/水），使用新小瓶，进样空白
回收率低
原因： 吸附到壁上、提取不足、分解
解决方案： 添加内标，硅烷化玻璃器皿，优化萃取，检查稳定性

来源： Snyder, Kirkland & Dolan ↗, Waters ↗

📊 HPLC方法验证（ICH Q2(R1)） PARTIAL

3 metrics need experimental data

参数 值 单位 ICH Q2标准 Status
线性（R²） 无数据 unitless R² ≥ 0.999（生物分析中≥0.99） —
LOD (S/N = 3:1) 无数据 ng/mL 信噪比≥3:1（最低可检测浓度） —
LOQ (S/N = 10:1) 无数据 ng/mL 信噪比≥10:1（定量限通常≥3倍检出限） —
精密度（日内RSD，n=6） 无数据 % RSD 原料药RSD ≤ 2%（日内）/ ≤ 3%（日间） —
准确度（回收率，3个水平） 无数据 % (target 100±2%) Recovery 98-102% (target 100%) —
线性范围 无数据 例如0.1-100 ng/mL 至少为标称浓度的80-120% —
选择性/专属性 无数据 qualitative 无干扰——分析物峰完全分离（Rs ≥ 2.0） —
耐用性 无数据 ±5%变化时RSD < 2% 参数微小变化时 RSD < 2% —
图例： ✓ PASS ⚠ CAUTION ✗ FAIL — NO_DATA
📚 科学参考文献（芝加哥作者-日期格式）——点击展开

分析方法验证标准——4个独立来源（ICH + USP + AOAC + Snyder）。

  1. International Conference on Harmonisation (ICH). 2005. Validation of Analytical Procedures: Text and Methodology Q2(R1). ICH Expert Working Group. [link ↗] — Gold-standard ICH guideline — accepted by EMA, FDA, MHLW, NMPA
  2. United States Pharmacopeia (USP) Convention. 2024. USP General Chapter <621> Chromatography. USP-NF 2024 ed. USP. [link ↗]
  3. AOAC International. 2016. Appendix F: Guidelines for Standard Method Performance Requirements. AOAC INTERNATIONAL. [link ↗] — AOAC SMPR — alternative to ICH Q2 for food/dietary supplements
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Industry standard textbook — Chapter 11 covers method validation
  5. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Classic method-development reference (DryLab heritage).
  6. Rozet, Eric, et al.. 2013. Analysis of recent pharmaceutical regulatory documents on analytical method validation. https://doi.org/10.1016/j.chroma.2007.03.111 [link ↗] — Comparison of FDA / EMA / ICH validation expectations — used for ICH Q2(R1) interpretation.
  7. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — Plackett-Burman design for robustness — basis of ICH Q2 §3.7.
  8. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Modern (UHPLC) update of validation chapter — practical RSD/LOD examples.
  9. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — European pharmacopeial perspective — complements USP/AOAC.
  10. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. HPLC for Pharmaceutical Scientists. Wiley-Interscience. ISBN 978-0-471-68162-4. https://doi.org/10.1002/9780470087954 [link ↗] — Pharma-focused validation case studies (specificity, robustness).
  11. European Medicines Agency (EMA). 2011. Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009. EMA Committee for Medicinal Products for Human Use. [link ↗] — EMA bioanalytical companion to ICH Q2(R1) for clinical samples.

· ⚠ SVHC/REACH法规警告 ↑

🔧 HPLC故障排除——决策树 6 常见问题

12种最常见HPLC问题的诊断及决策树（每个问题5个步骤）。 来源： Snyder/Kirkland/Dolan 3rd ed. Chapter 17 + LCGC LC Troubleshooting columns 1989-2024.

宽峰 medium

症状： 色谱图上所有峰都比预期宽（半峰宽 > 2倍正常值）

🔍 诊断树：
  1. 1. 检查是所有峰变宽还是只有部分峰
    → 是： 所有峰→仪器问题（色谱柱或系统）
    → 否： 仅部分峰→化学问题（特定分析物与色谱柱的相互作用）
  2. 2. 更换测试柱——问题是否消失？
    → 是： 色谱柱已耗尽——填料损坏，前几毫米有空隙。更换。
    → 否： 液相色谱系统问题
  3. 3. 检查死体积——进样环、连接件、检测器
    → 是： 对于4.6 mm色谱柱，进样环 > 100 µL或连接松动→更换卡套，缩短管路
    → 否： 继续诊断
  4. 4. 温度测试：将色谱柱从25°C升至40°C
    → 是： 峰变窄→传质动力学过慢（升高温度）
    → 否： Continue
  5. 5. 检查流速与该色谱柱的最佳范德姆特值
    → 是： 4.6mm/5µm的最佳流速为1.0 mL/min，2.1mm/3µm的最佳流速为0.4 mL/min
    → 否： Continue
⚠️ 常见原因：
  • 色谱柱已耗尽（无保护柱时超过2000次进样）
  • 系统死体积 > 100 µL（错误的进样环、长管路、卡套松动）
  • 温度过低（传质动力学）
  • 流速超出范德姆特最佳值
  • 样品溶剂比流动相A更强
✓ 修复方法：
  • ✓ 更换色谱柱（当>2000次进样时）
  • ✓ 检查所有连接——管路尽可能短
  • ✓ 将色谱柱温度升至40°C（如果物质稳定）
  • ✓ 将流速降至van Deemter最佳值
  • ✓ 将样品溶解在流动相A中（而非纯有机相）
峰拖尾（拖尾因子T > 1.5） high

症状： 峰在晚洗脱侧有延伸的“拖尾”（根据USP，不对称度T = b/a > 1.5）

🔍 诊断树：
  1. 1. 物质是否含有碱性基团（氨基、吡啶）？
    → 是： 是 → 硅醇相互作用！向流动相A中添加0.1% TFA或5-10 mM TEA。
    → 否： Continue
  2. 2. 检查流动相pH与物质pKa的关系
    → 是： pH = pKa ± 1 → 部分电离，峰分裂。使pH远离pKa ≥ 2个单位。
    → 否： Continue
  3. 3. 检查色谱柱使用时间（>1500次进样？）
    → 是： 是 → 硅醇暴露（柱流失）。更换为具有更高封端度的色谱柱（XTerra、Symmetry）。
    → 否： Continue
  4. 4. 样品是否含有金属（来自玻璃小瓶的Fe、Cu）？
    → 是： 是 → 使用II型无色小瓶或PFA小瓶。向样品中添加0.1mM EDTA。
    → 否： Continue
⚠️ 常见原因：
  • 硅醇相互作用（碱性分析物 + 硅胶游离硅醇）
  • pH处于分析物pKa边界（峰分裂）
  • 旧色谱柱（柱流失，高硅醇活性）
  • 样品中的金属（螯合 → 拖尾）
  • 色谱柱过载（4.6mm色谱柱上>50 µg）
✓ 修复方法：
  • ✓ 向流动相A中加入0.1% TFA（UV）或0.1%甲酸（LC-MS）
  • ✓ 选择高纯度封端的色谱柱：Waters XBridge BEH、Phenomenex Kinetex
  • ✓ 在pH值距离pKa ≥ 2个单位的条件下操作
  • ✓ 向样品中加入0.1mM EDTA（螯合Fe/Cu）
  • ✓ 对于4.6 mm色谱柱，将进样体积减少至≤ 20 µL
基线漂移 medium

症状： 基线在>5分钟内系统性上升或下降

🔍 诊断树：
  1. 1. 是否使用梯度（B%增加）？
    → 是： 是 → 流动相A与B在检测波长下吸收不同。溶剂更换导致UV截止波长变化。检查有机相UV吸光度百分比。
    → 否： 继续（等度）
  2. 2. 检查色谱柱温度——是否稳定在±0.5°C？
    → 是： 是（稳定）→ 继续
    → 否： 不稳定 → 开启柱温箱（>25°C受控）
  3. 3. 测试：关闭自动进样器，仅运行泵+色谱柱+检测器
    → 是： 漂移消失 → 自动进样器污染（清洁针头、隔垫）
    → 否： Continue
  4. 4. 检查灯的使用时间（UV用D2灯）
    → 是： 是（>1500小时）→ 更换灯
    → 否： Continue
⚠️ 常见原因：
  • 梯度洗脱，流动相UV截止值不同
  • 色谱柱温度不稳定
  • 自动进样器针头/隔垫污染
  • UV灯老化（>1500h）
  • 检测器流通池污染
  • 色谱柱未平衡（<10个柱体积）
✓ 修复方法：
  • ✓ 用100% A预平衡色谱柱10-15个柱体积
  • ✓ 开启色谱柱恒温箱，温度30-40°C稳定
  • ✓ 用50:50乙腈-水溶液清洗检测器流通池
  • ✓ 如果D2灯使用时间>1500小时，请更换
  • ✓ 使用基线扣除（Chromeleon、Empower原生功能）
无峰/丢失峰 critical

症状： 预期分析物峰未出现在色谱图上

🔍 诊断树：
  1. 1. 进样是否实际发生？
    → 是： 检查自动进样器日志、泵压力（进样时应下降）
    → 否： 自动进样器问题→检查定量环、进样针、样品瓶中的样品
  2. 2. 样品是否在样品瓶中（体积正确，未蒸发）？
    → 是： Continue
    → 否： 无样品——重新移液
  3. 3. 样品稳定性——制备时间是否超过24小时？
    → 是： 是→降解。重新制备新鲜样品。
    → 否： Continue
  4. 4. 检查检测波长与物质的λmax是否匹配
    → 是： 检测波长与λmax不匹配→无信号。扫描DAD 200-400nm。
    → 否： Continue
  5. 5. 测试：进样纯标准品（已知浓度，新鲜）
    → 是： 标准品出峰→样品问题（基质、衍生化）
    → 否： 标准品也无峰→系统问题（色谱柱、流动相、梯度）
⚠️ 常见原因：
  • 样品未从样品瓶中抽取（自动进样器故障）
  • 样品降解（超过24小时，pH/温度/光照）
  • 检测波长错误
  • 流动相错误（例如忘记加TFA）
  • 色谱柱接反/固定相错误
  • 物质在死时间（V0）洗脱→无保留，不可见
✓ 修复方法：
  • ✓ 严格按照协议重新制备新鲜样品
  • ✓ 紫外-可见DAD扫描200-400nm并搜索λmax
  • ✓ 检查流动相组成——是否添加了TFA？
  • ✓ 测试色谱柱反向（小心！）
  • ✓ 对于保留时间<1分钟——降低B比例，用甲醇代替乙腈
  • ✓ 检查wp_molgod_hplc_methods中的“expected_rt”表
压力过高 critical

症状： 泵压力>色谱柱最大压力的80%或系统因高压错误停机

🔍 诊断树：
  1. 1. 检查色谱柱是否连接正确（箭头方向）
    → 是： OK
    → 否： 色谱柱接反→将其翻转（切勿反向安装运行）
  2. 2. 测试：从系统中移除色谱柱，仅运行泵+检测器
    → 是： 压力降至 <50 bar → 色谱柱问题（堵塞）
    → 否： 压力保持高位 → 在线过滤器堵塞，烧结滤片污染
  3. 3. 检查预柱过滤器（在线烧结滤片）
    → 是： 污染且变棕色 → 更换
    → 否： Continue
  4. 4. 用 50:50 ACN:H2O 反向冲洗（不带色谱柱）——问题消失？
    → 是： 颗粒卡在第一毫米处——冲洗 30 分钟可能恢复
    → 否： 更换色谱柱
⚠️ 常见原因：
  • 在线过滤器（烧结滤片）被颗粒堵塞
  • 缓冲盐析（高 %B 时沉淀）
  • 样品含有悬浮物（进样前用 0.22 µm 过滤）
  • 色谱柱堵塞（柱床压实）
  • 梯度含缓冲液相 + 高有机相 → 盐沉淀
✓ 修复方法：
  • ✓ 进样前务必用0.22 µm PVDF过滤样品
  • ✓ 每100次进样（或压力升高>20%时）更换在线过滤器
  • ✓ 不要使用>20mM磷酸盐缓冲液+>70%乙腈（盐会析出）
  • ✓ 用50:50乙腈:水反向冲洗色谱柱30分钟（如果制造商允许）
  • ✓ 使用4×3mm预柱保护主色谱柱
鬼峰 high

症状： 色谱图上校准中不存在的无法解释的峰

🔍 诊断树：
  1. 1. 测试：空白进样（纯样品溶剂）
    → 是： 出现鬼峰 → 系统或洗脱液污染
    → 否： 仅与样品一起出现 → 基质
  2. 2. 鬼峰是否随梯度增大（在高 %B 下洗脱）？
    → 是： 是 → 色谱柱过载或前一次运行中的强保留物质
    → 否： 与梯度无关 → 自动进样器残留
  3. 3. Increase carryover wash (between injections)
    → 是： 有帮助 → 残留是原因。使用更强的清洗程序。
    → 否： Continue
  4. 4. 纯水进样——是否有峰？
    → 是： 是 → 水源污染（来自 DI 系统的有机物）
    → 否： Continue
⚠️ 常见原因：
  • 自动进样器针/定量环中的残留
  • 洗脱液污染（即使是 HPLC 级）
  • 前一次运行中的强保留组分
  • 样品瓶中的塑料（邻苯二甲酸酯、来自瓶盖的 PEG）
  • 纯化不充分的去离子水
✓ 修复方法：
  • ✓ 加强清洗程序：100% B → 100% A → 50:50（3个循环）
  • ✓ 校准前进行强清洗：100% DMSO或100%甲醇
  • ✓ 如有疑问，用0.22 µm PTFE过滤洗脱液
  • ✓ 使用琥珀色玻璃瓶和聚四氟乙烯内衬盖盛装样品
  • ✓ 定期进行梯度升至100% B并持续10分钟（清洗）
📚 科学参考文献（芝加哥作者-日期格式）——点击展开
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. John Wiley & Sons. Chapter 17 (Troubleshooting) pp. 559-616. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗]
  2. Dolan, John W.. 2014. LC Troubleshooting (monthly column 1989-2024). LCGC North America. [link ↗] — John Dolan 35-letnia seria miesięcznych artykułów problemowych
  3. Kromidas, Stavros. 2017. HPLC Made to Measure: A Practical Handbook for Optimization. 2nd ed. Wiley-VCH. ISBN 978-3-527-31377-1. — Praktyczny przewodnik problem-solving dla labs analitycznych
  4. Dolan, John W.. 2013. When to Modify Method Conditions. 192-199. [link ↗] — Decision flow for changing flow rate / temperature / %B vs swapping columns.
  5. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗] — Chapter 9 covers troubleshooting modern UHPLC systems (sub-2 µm particles).
  6. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. 5th ed. Wiley. ISBN 978-0-470-68218-0. — Solid step-by-step problem isolation chapter (eluents, columns, instruments).
  7. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. Practical HPLC Method Development. 2nd ed. Wiley. ISBN 978-0-471-00703-6. — Method-development companion volume with troubleshooting cross-refs.
  8. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗] — Theoretical basis for diagnosing efficiency losses (mass-transfer, eddy diffusion).
  9. Heyden, Yvan Vander, et al.. 2009. Robustness of pharmaceutical liquid chromatographic methods. 2120-2129. https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗] — How to diagnose method failures vs. system failures (Plackett-Burman).
  10. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5. — Historical context for ghost-peak phenomenology (silica chemistry).
  11. Stoll, Dwight R., and Peter W. Carr. 2017. Two-Dimensional Liquid Chromatography: A State of the Art Tutorial. 519-531. https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. The new physical chemistry of HPLC. 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations. 1167-1182. https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. Probabilistic approach to peak deconvolution in chromatography. 8525-8531. https://doi.org/10.1021/ac101742z [link ↗]
🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
(2S,4R)-Pentane-1,2,3,4,5-Pentol
分子式
C5H12O5
logP
-2.50
摩尔质量（g/mol）
152.15
极性
亲水性（极性）

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)− 差17.3
✗ NieA (aqueous) (RP)
缓冲液细胞培养分析级亲水萃取
Ethanol (EtOH)− 差13.8
✗ NieA/B modifier (RP/NP)
萃取光谱学（UV-Vis）合成HPLC改性剂
Methanol (MeOH)− 差12.3
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent do 205 nm
Acetone− 差23.6
✗ NieB modifier (NP)
GC headspace结晶脱脂合成
Acetonitrile (ACN)− 差24.7
✗ NieB (RP) (RP)
HPLC洗脱液（黄金标准）LC-MS (wolny cut-off UV 190 nm)肽分析
DMSO− 差18.6
✗ NieN/A (N/A)
NMR (d6-DMSO)细胞生物学（低温保存）药物递送合成
THF− 差23.0
✗ NieB (NP) (NP)
GPC/SEC（聚合物分析）格氏合成有机金属
DCM (CH₂Cl₂)− 差23.8
✓ TakB (NP) (NP)
萃取NP-HPLCGC-MS结晶（反溶剂法）
Chloroform (CHCl₃)− 差25.6
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)脂质提取（Folch法）NP-TLC
Hexane− 差33.4
✓ TakA (NP) (NP)
NP-HPLC油脂提取（脂质）GC-MSTLC (NP)
Toluene− 差29.5
✓ TakB (NP) (NP)
NMR (d8-toluene)合成Dean-Stark共沸干燥
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

11种溶剂 × 5个独立科学来源（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS）。下方55+完整引用。

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
溶解性理论（应用于相容性预测）：
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
  8. PubChem Compound Database — CAS 87-99-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

📚 技术FAQ — (2S,4R)-Pentane-1,2,3,4,5-Pentol (5) MolGod_TECHFAQ_1
❓ Jak przygotować roztwór standardowy ksylitolu fińskiego cukru brzozowego Danisco o masie molowej 152.15 g/mol i stężeniu 0.1 M?
Aby przygotować roztwór standardowy ksylitolu o stężeniu 0.1 M, należy obliczyć masę substancji potrzebną do sporządzenia 1 litra roztworu. Masa molowa ksylitolu wynosi 152.15 g/mol, więc dla stężenia 0.1 M (moli na litr) potrzeba: 0.1 mola/l * 152.15 g/mol = 15.215 g ksylitolu na 1 litr roztworu. Następnie rozpuszcza się 15.215 g ksylitolu w wodzie destylowanej i uzupełnia do objętości 1 litra.
有帮助吗？
❓ Jak przechowywać ksylitol fiński cukier brzozowy Danisco, aby zachować jego właściwości?
Ksylitol należy przechowywać w szczelnie zamkniętym pojemniku, w suchym miejscu, w temperaturze pokojowej (15-25°C). Należy unikać bezpośredniego światła słonecznego i wilgotności powyżej 70%. Optymalne warunki przechowywania to ciemne, suche miejsce o stabilnej temperaturze.
有帮助吗？
❓ Jaka metoda analityczna jest zalecana do analizy ksylitolu fińskiego cukru brzozowego Danisco i dlaczego?
Zalecaną metodą analityczną dla ksylitolu jest wysokosprawna chromatografia cieczowa (HPLC) ze względu na jego polarny charakter i masę molową 152.15 g/mol. HPLC pozwala na dokładne określenie czystości i identyfikację zanieczyszczeń. W przypadku niskiej polarności (logP) można rozważyć chromatografię gazową (GC), ale HPLC jest bardziej odpowiednia dla tej substancji.
有帮助吗？
❓ Jakie są potencjalne reaktywności i niezgodności chemiczne ksylitolu fińskiego cukru brzozowego Danisco?
Ksylitol jest stabilny w standardowych warunkach przechowywania. Może reagować z silnymi utleniaczami i zasadami, tworząc niepożądane produkty uboczne. Należy unikać kontaktu z substancjami redukującymi i kwasami o wysokim stężeniu. Niezgodności chemiczne obejmują reakcje z jodem i niektórymi metalami ciężkimi.
有帮助吗？
❓ Jakie jest praktyczne zastosowanie laboratoryjne ksylitolu fińskiego cukru brzozowego Danisco w chemii analitycznej?
Ksylitol jest stosowany jako standard w analizach chromatograficznych, szczególnie w HPLC, do kalibracji i walidacji metod. Jego stabilność i czystość pozwalają na precyzyjne pomiary. Może być również używany jako rozpuszczalnik w niektórych procedurach ekstrakcyjnych lub jako dodatek do buforów.
有帮助吗？
🧮 实验室计算器（8个） MolGod_LABCALC_1
稀释（C₁V₁=C₂V₂）
摩尔浓度（M=n/V）
pH缓冲液（Henderson-Hasselbalch）
Beer-Lambert（A=εcl）
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3
📋 实验室方案生成器 MolGod_PROTOCOL_1

方案基于以下内容生成： GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器（QR码） MolGod_LABEL_1
木糖醇• (2S,4R)-pentane-1,2,3,4,5-pentol / GlyTo...• CAS: 87-99-0• 分子式: C5H12O5• 摩尔质量: 152.15 g/molDH ScientificScience first. Commerce as consequence.批号: 净含量: 生产日期:
ADMET — ADMET 性质
正在加载ADMET预测…
🧪 溶液配制助手（Smart Prep） MolGod_PREP_2

输入您要制备的内容——我将生成SOP

示例如下——点击插入：
预设配方：
📚 科学文献概览 — CAS 87-99-0MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 4 出版物
🏆 CAS 87-99-0 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Tan Z, Wang Z, Zeng Q et al. (2024) · Clinical and translational science
    重要性： 近期（2024） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  2. #2
    Krupa NC; Thippeswamy HM; Chandrashekar BR (2022) · Journal of preventive medicine and hygiene
    重要性： 必引文献（经典）
    SCORE 3.6 药理学 MUST-CITE DOI ↗
  3. #3
    Gasmi Benahmed A; Gasmi A; Arshad M et al. (2020) · Applied microbiology and biotechnology
    重要性： 必引文献（经典） · 综述
    SCORE 3 综述 MUST-CITE DOI ↗
  4. #4
    Murphy LA, Dunayer EK (2018) · The Veterinary clinics of North America. Small animal practice
    重要性： 综述
    SCORE 2.4 综述 DOI ↗ PubMed ↗

Description

Ksylitol fiński 0,5 kg

Profesjonalny produkt chemiczny dostępny w naszym sklepie. Gwarantujemy wysoką jakość i szybką wysyłkę w ciągu 24 godzin.

Zastosowania

Produkt przeznaczony do zastosowań technicznych, laboratoryjnych lub przemysłowych. Przed użyciem zapoznaj się z kartą charakterystyki.

⚠ UWAGA — ODCZYNNIK CHEMICZNY

Ksylitol fiński (C5H12O5) powszechnie znana jako ksylitol, cukier brzozowy, E967 to odczynnik chemiczny przeznaczony wyłącznie do zastosowań laboratoryjnych, badawczych i profesjonalnych.
Numer CAS: 87-99-0
Numer WE (EC): 201-788-0
Nazwa IUPAC: (2R,3R,4S)-pentano-1,2,3,4,5-pentol
Nazwa łacińska (Farmakopea): Xylitolum

NIE NADAJE SIĘ DO SPOŻYCIA przez ludzi ani zwierzęta. Produkt nie jest lekiem, suplementem diety, kosmetykiem ani środkiem spożywczym. Jakiekolwiek inne zastosowanie niż laboratoryjne lub przemysłowe jest niezgodne z przeznaczeniem produktu.

Wymagane środki ochrony osobistej: rękawice ochronne, okulary lub gogle, fartuch laboratoryjny, praca w dobrze wentylowanym pomieszczeniu lub pod wyciągiem chemicznym.

Przed użyciem zapoznaj się z kartą charakterystyki substancji (SDS/MSDS) zgodnie z rozporządzeniem REACH (WE) 1907/2006 oraz CLP (WE) 1272/2008. Sprzedaż wyłącznie do celów technicznych.

Najczęstsze pytania

Czy mogę zwrócić produkt?

Tak, oferujemy prawo zwrotu. Produkt musi być w oryginalnym, nienaruszonym opakowaniu.

Czy wystawiacie faktury VAT?

Tak, faktura VAT wystawiana automatycznie na życzenie klienta.

Jak szybko otrzymam przesyłkę?

Zamówienia realizujemy w ciągu 1-2 dni roboczych od zaksięgowania płatności.

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📈 HPLC梯度——优化器（LSS） 模板

基于PubChem XLogP3 + LSS（Snyder等人，2010，第9章）的梯度。

  • 色谱柱: C18
  • 缓冲液: phosphate
  • 流速: 1 mL/min
  • logP: -2.5 (PubChem XLogP3)
  • 斜率: 5% → 95% B, 10 min
  • 总分析时间: 23 min
t (min) %A %B flow (mL/min) 备注
0 95 5 1 开始（平衡）
2 95 5 1 初始保持结束
12 5 95 1 LSS 梯度结束
17 5 95 1 色谱柱清洗
18 95 5 1 返回初始条件
23 95 5 1 再平衡
📚 科学参考文献（芝加哥作者-日期格式）
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  14. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. [DOI ↗]

REST: /wp-json/molgod/v1/hplc/gradient/87-99-0

📐 HPLC峰对称性计算器（USP Tf / As）

根据峰半宽计算USP拖尾因子（Tf）和不对称度（As）。输入在峰高5%或10%处测量的a（左半宽）和b（右半宽）。

📚 参考文献（芝加哥作者-日期格式）
  1. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. [link ↗] — Defines USP Tailing Factor T = (a+b)/(2a) measured at 5% peak height.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Tailing factor is a system suitability parameter (Section 6).
  3. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Original asymmetry factor As = b/a at 10% height (Foley & Dorsey 1983).
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2.4 — peak shape diagnostics and remedies.
  5. Dolan, John W.. 2003. "Peak tailing and resolution." LCGC North America 21: 610-614 [link ↗] — How tailing factor degrades effective resolution.
  6. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗] — Modern numerical deconvolution for asymmetric peaks.
  7. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH. — Practical Tf and As thresholds for routine QC.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." Wiley. https://doi.org/10.1002/9781119313793 [link ↗]
  9. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." Wiley.
  10. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." Journal of Chromatography B 877: 2120-2129 https://doi.org/10.1016/j.jchromb.2008.10.052 [link ↗]
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]
📊 分辨率和塔板数计算器（Rs, N, H）

计算一对HPLC峰的分辨率Rs、理论塔板数N和HETP（H）。输入保留时间、峰宽（在50%或基线处）和色谱柱长度。

📚 参考文献（芝加哥作者-日期格式）
  1. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. John Wiley & Sons. ISBN 978-0-470-16754-0. https://doi.org/10.1002/9780470508183 [link ↗] — Chapter 2 covers resolution, plate count and HETP fundamentals (Snyder et al. 2010).
  2. USP General Chapter <621>. 2024. "Chromatography." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines Rs >= 1.5 acceptance criterion and N calculation methods.
  3. Dolan, John W.. 2003. "How much resolution is enough?." LCGC North America 21: 350-353 [link ↗] — Practical guidance on Rs targets for routine method development.
  4. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289 https://doi.org/10.1016/0009-2509(56)80003-1 [link ↗] — Origin of N = 5.54·(tr/w0.5)² half-height plate count formulation.
  5. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker. ISBN 978-0-8247-1357-7. — Resolution equation Rs = (1/4)·√N·(α-1)/α·k/(1+k) (master equation).
  6. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." Analytical Chemistry 55: 730-737 https://doi.org/10.1021/ac00255a033 [link ↗] — Skewed-peak corrections to apparent N.
  7. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364 https://doi.org/10.1093/chromsci/15.9.352 [link ↗]
  8. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. ISBN 978-1-119-31378-3. https://doi.org/10.1002/9781119313793 [link ↗]
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography." 5th ed. Wiley. ISBN 978-0-470-68218-0.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531 https://doi.org/10.1021/acs.analchem.6b03506 [link ↗]
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772 https://doi.org/10.1016/j.chroma.2008.11.094 [link ↗]
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182 https://doi.org/10.1002/jssc.200700026 [link ↗]
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH. ISBN 978-3-527-33473-5.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531 https://doi.org/10.1021/ac101742z [link ↗]

Related products

🧪 系统适用性——实时计算器（USP <621>）

输入5-6次进样的数据（峰面积、保留时间、拖尾因子、塔板数）——计算器将计算%RSD和平均值，并检查是否符合USP <621>。您可以粘贴CSV（逗号分隔）或编辑单个值。

📚 参考文献（芝加哥作者-日期格式）
  1. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." USP-NF 2024 ed. United States Pharmacopeial Convention. [link ↗] — Defines RSD area < 2%, tailing < 2.0, N > 2000 acceptance criteria.
  2. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. [link ↗] — Section 5.4 — system suitability is part of method validation.
  3. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. [link ↗] — CDER reviewer perspective on chromatographic validation expectations.
  4. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." 3rd ed. Wiley. — Chapter 2 — system suitability fundamentals (RSD, Tf, N).
  5. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." — Robustness vs. system suitability — design-of-experiments framework.
  6. Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation."
  7. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. [link ↗] — EMA companion guideline with bioanalytical SS criteria.
  8. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists." 2nd ed. Wiley. — UHPLC-specific suitability adjustments (n=5 vs. n=6).
  9. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience.
  10. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. [link ↗] — Alternative SS thresholds for food/dietary samples.
  11. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial."
  12. Carr, Peter W.. 2009. "The new physical chemistry of HPLC."
  13. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations."
  14. Engelhardt, Heinz. 2014. "100 Years of Chromatography." 2nd ed. Wiley-VCH.
  15. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography."

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📚 参考文献（综合书目，芝加哥作者-日期格式） 107 条目

以上折叠面板中针对CAS号87-99-0引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.

🗄️ 科学数据库

  1. NIST. 2026. NIST Chemistry WebBook: CAS 87-99-0. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=87-99-0. (Accessed 2026-11-12.)
  2. AIST. 2026. Spectral Database for Organic Compounds (SDBS): CAS 87-99-0. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/. (Accessed 2026-11-12.)
  3. PubChem. 2026. PubChem Compound Summary: CAS 87-99-0. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=87-99-0. (Accessed 2026-11-12.)
  4. ECHA. 2026. C&L Inventory and REACH Registration: CAS 87-99-0. Helsinki: European Chemicals Agency. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf. (Accessed 2026-11-12.)

📐 标准/指南

  1. ICH. 2026. "ICH Harmonised Guideline: CAS 87-99-0." Geneva: International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf. (Accessed 2026-11-12.)
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 书籍

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 专著

  1. IARC. 2026. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 87-99-0. Lyon, France: International Agency for Research on Cancer, World Health Organization. (Accessed 2026-11-12.)

📄 科学文章（同行评审）

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 网站

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. U.S. OSHA. 2026. "Occupational Safety and Health Guidance: CAS 87-99-0." Washington, DC: U.S. Occupational Safety and Health Administration. https://www.osha.gov/hazwoper. (Accessed 2026-11-12.)
  10. National Fire Protection Association (2018) — NFPA 472: Standard for Competence of Responders to Hazardous Materials/Weapons of Mass Destruction Incidents https://www.nfpa.org/codes-and-standards/nfpa-472.
  11. European Union. 2026. "EUR-Lex Legal Database: CAS 87-99-0." Luxembourg: Publications Office of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=celex:32012L0018. (Accessed 2026-11-12.)
  12. U.S. National Institute for Occupational Safety and Health (2024) — NIOSH Pocket Guide to Chemical Hazards https://www.cdc.gov/niosh/npg/.
  13. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  14. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  15. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  16. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. https://doi.org/10.1016/j.chroma.2008.10.005.
  17. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094.
  18. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  19. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026.
  20. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  21. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  22. Engelhardt, Heinz. 2014. 100 Years of Chromatography. Wiley-VCH.
  23. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." Analytical Chemistry 82: 8525-8531. https://doi.org/10.1021/ac101742z.
  24. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
  25. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  26. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  27. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  28. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  29. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  30. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  31. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
  32. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  33. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  34. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  35. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
  36. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
  37. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
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